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=12168",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12166",
"results": [
{
"id": "mp-626569",
"created_at": "2022-09-04T14:44:25.299317Z",
"structure_string": "Ti6 H4 O14\n1.0\n1.885838 18.807878 0.000000\n-1.885838 18.807878 0.000000\n0.000000 2.566244 9.694846\nTi H O\n6 4 14\ndirect\n0.236827 0.236827 0.743451 Ti\n0.763173 0.763173 0.256549 Ti\n0.208270 0.208270 0.150517 Ti\n0.791730 0.791730 0.849483 Ti\n0.180505 0.180505 0.477708 Ti\n0.819495 0.819495 0.522292 Ti\n0.281725 0.281725 0.484581 H\n0.718275 0.718275 0.515419 H\n0.235046 0.235046 0.941685 H\n0.764954 0.764954 0.058315 H\n0.210413 0.210413 0.625988 O\n0.789587 0.789587 0.374012 O\n0.207758 0.207758 0.942251 O\n0.792242 0.792242 0.057749 O\n0.171200 0.171200 0.292184 O\n0.828800 0.828800 0.707816 O\n0.139238 0.139238 0.578958 O\n0.860762 0.860762 0.421042 O\n0.292686 0.292686 0.564063 O\n0.707314 0.707314 0.435937 O\n0.277791 0.277791 0.873006 O\n0.722209 0.722209 0.126994 O\n0.248749 0.248749 0.248807 O\n0.751251 0.751251 0.751193 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"H",
"O"
],
"chemical_system": "H-O-Ti",
"density": 1.2440310975514406,
"density_atomic": 0.03489764734497253,
"volume": 687.7254435737061,
"volume_molar": 17.256580939309565,
"formula_full": "Ti6 H4 O14",
"formula_reduced": "Ti3H2O7",
"formula_anonymous": "A2B3C7",
"energy": -194.47794731,
"energy_per_atom": -8.103247804583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.85994731,
"band_gap": 2.3742,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0702661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.897000Z",
"spacegroup": 12
},
{
"id": "mp-1179805",
"created_at": "2022-09-04T14:44:25.218654Z",
"structure_string": "Rb4 Cr4 S8 O80\n1.0\n11.714057 0.000000 0.000000\n0.000000 11.714057 0.000000\n0.000000 0.000000 11.714057\nRb Cr S O\n4 4 8 80\ndirect\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.196336 0.803664 0.303664 S\n0.803664 0.303664 0.196336 S\n0.303664 0.196336 0.803664 S\n0.696336 0.696336 0.696336 S\n0.803664 0.196336 0.696336 S\n0.196336 0.696336 0.803664 S\n0.696336 0.803664 0.196336 S\n0.303664 0.303664 0.303664 S\n0.267732 0.732268 0.232268 O\n0.732268 0.232268 0.267732 O\n0.232268 0.267732 0.732268 O\n0.767732 0.767732 0.767732 O\n0.732268 0.267732 0.767732 O\n0.267732 0.767732 0.732268 O\n0.767732 0.732268 0.267732 O\n0.232268 0.232268 0.232268 O\n0.575355 0.812798 0.238376 O\n0.424645 0.312798 0.261624 O\n0.924645 0.187202 0.738376 O\n0.075355 0.687202 0.761624 O\n0.238376 0.575355 0.812798 O\n0.261624 0.424645 0.312798 O\n0.738376 0.924645 0.187202 O\n0.761624 0.075355 0.687202 O\n0.812798 0.238376 0.575355 O\n0.312798 0.261624 0.424645 O\n0.187202 0.738376 0.924645 O\n0.687202 0.761624 0.075355 O\n0.424645 0.187202 0.761624 O\n0.575355 0.687202 0.738376 O\n0.075355 0.812798 0.261624 O\n0.924645 0.312798 0.238376 O\n0.761624 0.424645 0.187202 O\n0.738376 0.575355 0.687202 O\n0.261624 0.075355 0.812798 O\n0.238376 0.924645 0.312798 O\n0.187202 0.761624 0.424645 O\n0.687202 0.738376 0.575355 O\n0.812798 0.261624 0.075355 O\n0.312798 0.238376 0.924645 O\n0.475608 0.675615 0.979991 O\n0.524392 0.175615 0.520009 O\n0.024392 0.324385 0.479991 O\n0.975608 0.824385 0.020009 O\n0.979991 0.475608 0.675615 O\n0.520009 0.524392 0.175615 O\n0.479991 0.024392 0.324385 O\n0.020009 0.975608 0.824385 O\n0.675615 0.979991 0.475608 O\n0.175615 0.520009 0.524392 O\n0.324385 0.479991 0.024392 O\n0.824385 0.020009 0.975608 O\n0.524392 0.324385 0.020009 O\n0.475608 0.824385 0.479991 O\n0.975608 0.675615 0.520009 O\n0.024392 0.175615 0.979991 O\n0.020009 0.524392 0.324385 O\n0.479991 0.475608 0.824385 O\n0.520009 0.975608 0.675615 O\n0.979991 0.024392 0.175615 O\n0.324385 0.020009 0.524392 O\n0.824385 0.479991 0.475608 O\n0.675615 0.520009 0.975608 O\n0.175615 0.979991 0.024392 O\n0.258767 0.521522 0.097606 O\n0.741232 0.021522 0.402394 O\n0.241233 0.478478 0.597606 O\n0.758768 0.978478 0.902394 O\n0.097606 0.258767 0.521522 O\n0.402394 0.741232 0.021522 O\n0.597606 0.241233 0.478478 O\n0.902394 0.758768 0.978478 O\n0.521522 0.097606 0.258767 O\n0.021522 0.402394 0.741232 O\n0.478478 0.597606 0.241233 O\n0.978478 0.902394 0.758768 O\n0.741232 0.478478 0.902394 O\n0.258767 0.978478 0.597606 O\n0.758768 0.521522 0.402394 O\n0.241233 0.021522 0.097606 O\n0.902394 0.741232 0.478478 O\n0.597606 0.258767 0.978478 O\n0.402394 0.758768 0.521522 O\n0.097606 0.241233 0.021522 O\n0.478478 0.902394 0.741232 O\n0.978478 0.597606 0.258767 O\n0.521522 0.402394 0.758768 O\n0.021522 0.097606 0.241233 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Rb",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-O-Rb-S",
"density": 2.1553092955917204,
"density_atomic": 0.05972404777332305,
"volume": 1607.3927267012928,
"volume_molar": 10.083276309161873,
"formula_full": "Rb4 Cr4 S8 O80",
"formula_reduced": "RbCr(SO10)2",
"formula_anonymous": "ABC2D20",
"energy": -534.76555811,
"energy_per_atom": -5.570474563645834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.88955811,
"band_gap": 0.0386999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.3314391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.601000Z",
"spacegroup": 205
},
{
"id": "mp-864946",
"created_at": "2022-09-04T14:44:25.253075Z",
"structure_string": "Mn1 Cu1 Pd2\n1.0\n0.000000 3.062437 3.062437\n3.062437 0.000000 3.062437\n3.062437 3.062437 0.000000\nMn Cu Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Cu\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"Pd"
],
"chemical_system": "Cu-Mn-Pd",
"density": 9.577905923351654,
"density_atomic": 0.06963514848600165,
"volume": 57.44225562761738,
"volume_molar": 8.64813372403535,
"formula_full": "Mn1 Cu1 Pd2",
"formula_reduced": "MnCuPd2",
"formula_anonymous": "ABC2",
"energy": -24.51301451,
"energy_per_atom": -6.1282536275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.51301451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4144952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.277000Z",
"spacegroup": 225
},
{
"id": "mp-1046569",
"created_at": "2022-09-04T14:44:25.268005Z",
"structure_string": "Mg8 V10 Te6 O36\n1.0\n4.624755 7.431234 0.000000\n-4.624755 7.431234 0.000000\n0.000000 0.926565 10.629101\nMg V Te O\n8 10 6 36\ndirect\n0.350927 0.065186 0.073450 Mg\n0.366234 0.682682 0.973669 Mg\n0.934814 0.649073 0.426550 Mg\n0.317318 0.633766 0.526331 Mg\n0.682682 0.366234 0.473669 Mg\n0.065186 0.350927 0.573450 Mg\n0.649073 0.934814 0.926550 Mg\n0.633766 0.317318 0.026331 Mg\n0.304265 0.990982 0.731781 V\n0.990982 0.304265 0.231781 V\n0.144061 0.526538 0.049958 V\n0.526538 0.144061 0.549958 V\n0.473462 0.855939 0.450042 V\n0.832011 0.167989 0.750000 V\n0.167989 0.832011 0.250000 V\n0.855939 0.473462 0.950042 V\n0.695735 0.009018 0.268219 V\n0.009018 0.695735 0.768219 V\n0.658734 0.654009 0.697778 Te\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.654009 0.658734 0.197778 Te\n0.341266 0.345991 0.302222 Te\n0.345991 0.341266 0.802222 Te\n0.911803 0.599342 0.612668 O\n0.251999 0.911731 0.568541 O\n0.381350 0.771257 0.331519 O\n0.931166 0.925457 0.179735 O\n0.088269 0.748001 0.931459 O\n0.074543 0.068834 0.320265 O\n0.611881 0.560702 0.039038 O\n0.905531 0.244000 0.575418 O\n0.094469 0.756000 0.424582 O\n0.213347 0.287916 0.148998 O\n0.430929 0.769994 0.811674 O\n0.786653 0.712084 0.851002 O\n0.748001 0.088269 0.431459 O\n0.551793 0.901349 0.619527 O\n0.230006 0.569071 0.688326 O\n0.388119 0.439298 0.960962 O\n0.569071 0.230006 0.188326 O\n0.098651 0.448207 0.880473 O\n0.228743 0.618650 0.168481 O\n0.769994 0.430929 0.311674 O\n0.599342 0.911803 0.112668 O\n0.448207 0.098651 0.380473 O\n0.756000 0.094469 0.924582 O\n0.560702 0.611881 0.539038 O\n0.618650 0.228743 0.668481 O\n0.925457 0.931166 0.679735 O\n0.287916 0.213347 0.648998 O\n0.439298 0.388119 0.460962 O\n0.911731 0.251999 0.068541 O\n0.901349 0.551793 0.119527 O\n0.088197 0.400658 0.387332 O\n0.068834 0.074543 0.820265 O\n0.244000 0.905531 0.075418 O\n0.712084 0.786653 0.351002 O\n0.771257 0.381350 0.831519 O\n0.400658 0.088197 0.887332 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Mg",
"V",
"Te",
"O"
],
"chemical_system": "Mg-O-Te-V",
"density": 4.648986058032244,
"density_atomic": 0.08212493775379676,
"volume": 730.5941610558616,
"volume_molar": 7.332901460520848,
"formula_full": "Mg8 V10 Te6 O36",
"formula_reduced": "Mg4V5(TeO6)3",
"formula_anonymous": "A3B4C5D18",
"energy": -437.55914065,
"energy_per_atom": -7.292652344166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.82714065,
"band_gap": 0.2610999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.872000Z",
"spacegroup": 15
},
{
"id": "mp-1216522",
"created_at": "2022-09-04T14:44:25.283750Z",
"structure_string": "V3 Ni1 O6\n1.0\n4.885265 -2.535316 0.000000\n4.885265 2.535316 0.000000\n3.569507 0.000000 4.189542\nV Ni O\n3 1 6\ndirect\n0.649434 0.649434 0.649434 V\n0.850212 0.850212 0.850212 V\n0.348991 0.348991 0.348991 V\n0.148078 0.148078 0.148078 Ni\n0.938961 0.565911 0.251571 O\n0.251571 0.938961 0.565911 O\n0.565911 0.251571 0.938961 O\n0.739396 0.052937 0.454511 O\n0.454511 0.739396 0.052937 O\n0.052937 0.454511 0.739396 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"V",
"Ni",
"O"
],
"chemical_system": "Ni-O-V",
"density": 4.920368678383114,
"density_atomic": 0.0963569914718053,
"volume": 103.78074125452605,
"volume_molar": 6.249822320118948,
"formula_full": "V3 Ni1 O6",
"formula_reduced": "V3NiO6",
"formula_anonymous": "AB3C6",
"energy": -84.85676403000001,
"energy_per_atom": -8.485676403000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.09376403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9763632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.069000Z",
"spacegroup": 146
},
{
"id": "mp-1192952",
"created_at": "2022-09-04T14:44:25.292363Z",
"structure_string": "La2 Be2 Cu24\n1.0\n0.000000 5.723331 5.723331\n5.723331 0.000000 5.723331\n5.723331 5.723331 0.000000\nLa Be Cu\n2 2 24\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.791694 0.561212 0.208306 Cu\n0.208306 0.438788 0.791694 Cu\n0.561212 0.791694 0.438788 Cu\n0.438788 0.208306 0.561212 Cu\n0.291694 0.938788 0.708306 Cu\n0.708306 0.061212 0.291694 Cu\n0.938788 0.291694 0.061212 Cu\n0.061212 0.708306 0.938788 Cu\n0.208306 0.791694 0.561212 Cu\n0.791694 0.208306 0.438788 Cu\n0.438788 0.561212 0.791694 Cu\n0.561212 0.438788 0.208306 Cu\n0.708306 0.291694 0.938788 Cu\n0.291694 0.708306 0.061212 Cu\n0.061212 0.938788 0.291694 Cu\n0.938788 0.061212 0.708306 Cu\n0.561212 0.208306 0.791694 Cu\n0.438788 0.791694 0.208306 Cu\n0.791694 0.438788 0.561212 Cu\n0.208306 0.561212 0.438788 Cu\n0.938788 0.708306 0.291694 Cu\n0.061212 0.291694 0.708306 Cu\n0.291694 0.061212 0.938788 Cu\n0.708306 0.938788 0.061212 Cu\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Be",
"Cu"
],
"chemical_system": "Be-Cu-La",
"density": 8.064324252331732,
"density_atomic": 0.07467606851990803,
"volume": 374.9527868159721,
"volume_molar": 8.064351644857343,
"formula_full": "La2 Be2 Cu24",
"formula_reduced": "LaBeCu12",
"formula_anonymous": "ABC12",
"energy": -118.71517221,
"energy_per_atom": -4.239827578928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.71517221,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4773663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.048000Z",
"spacegroup": 226
},
{
"id": "mp-1195400",
"created_at": "2022-09-04T14:44:25.375222Z",
"structure_string": "Th4 Te4 W4 O28\n1.0\n4.091082 0.000000 -0.192800\n0.000000 8.681411 0.000000\n-0.006621 0.000000 15.683149\nTh Te W O\n4 4 4 28\ndirect\n0.496859 0.863266 0.724406 Th\n0.503141 0.363266 0.775594 Th\n0.503141 0.136734 0.275594 Th\n0.496859 0.636734 0.224406 Th\n0.075798 0.074555 0.891557 Te\n0.924202 0.574555 0.608443 Te\n0.924202 0.925445 0.108443 Te\n0.075798 0.425445 0.391557 Te\n0.411836 0.651684 0.944715 W\n0.588164 0.151684 0.555285 W\n0.588164 0.348316 0.055285 W\n0.411836 0.848316 0.444715 W\n0.498361 0.586215 0.065355 O\n0.501639 0.086215 0.434645 O\n0.501639 0.413785 0.934645 O\n0.498361 0.913785 0.565355 O\n0.510734 0.097238 0.846376 O\n0.489266 0.597238 0.653624 O\n0.489266 0.902762 0.153624 O\n0.510734 0.402762 0.346376 O\n0.970724 0.646281 0.945082 O\n0.029276 0.146281 0.554918 O\n0.029276 0.353719 0.054918 O\n0.970724 0.853719 0.445082 O\n0.009027 0.268122 0.831082 O\n0.990973 0.768122 0.668918 O\n0.990973 0.731878 0.168918 O\n0.009027 0.231878 0.331082 O\n0.006582 0.930999 0.799215 O\n0.993418 0.430999 0.700785 O\n0.993418 0.069001 0.200785 O\n0.006582 0.569001 0.299215 O\n0.474858 0.856062 0.960420 O\n0.525142 0.356062 0.539580 O\n0.525142 0.143938 0.039580 O\n0.474858 0.643938 0.460420 O\n0.466078 0.640637 0.823081 O\n0.533922 0.140637 0.676919 O\n0.533922 0.359363 0.176919 O\n0.466078 0.859363 0.323081 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Th",
"Te",
"W",
"O"
],
"chemical_system": "O-Te-Th-W",
"density": 7.816482071703932,
"density_atomic": 0.07181362701494236,
"volume": 556.9973508186287,
"volume_molar": 8.385791123942207,
"formula_full": "Th4 Te4 W4 O28",
"formula_reduced": "ThTeWO7",
"formula_anonymous": "ABCD7",
"energy": -337.18353688,
"energy_per_atom": -8.429588422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.19553688,
"band_gap": 3.2581999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003633,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.025000Z",
"spacegroup": 14
},
{
"id": "mp-1191064",
"created_at": "2022-09-04T14:44:25.380008Z",
"structure_string": "Fe4 N2 O16\n1.0\n9.744825 0.000000 0.000000\n0.000000 2.955943 0.000000\n0.000000 0.003668 9.625904\nFe N O\n4 2 16\ndirect\n0.906380 0.057281 0.498953 Fe\n0.093620 0.057281 0.998953 Fe\n0.847510 0.556845 0.770685 Fe\n0.152490 0.556845 0.270685 Fe\n0.608704 0.111012 0.166890 N\n0.391296 0.111012 0.666890 N\n0.059615 0.056382 0.363893 O\n0.940385 0.056382 0.863893 O\n0.774532 0.057823 0.659971 O\n0.225468 0.057823 0.159971 O\n0.982106 0.557684 0.610031 O\n0.017894 0.557684 0.110031 O\n0.825018 0.558865 0.412172 O\n0.174982 0.558865 0.912172 O\n0.574882 0.272932 0.282047 O\n0.425118 0.272932 0.782047 O\n0.732230 0.045251 0.139875 O\n0.267770 0.045251 0.639875 O\n0.518004 0.016065 0.080051 O\n0.481996 0.016065 0.580051 O\n0.701932 0.556860 0.872432 O\n0.298068 0.556860 0.372432 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Fe",
"N",
"O"
],
"chemical_system": "Fe-N-O",
"density": 3.0386037433280357,
"density_atomic": 0.0793434453711721,
"volume": 277.27558208599385,
"volume_molar": 7.589966293785406,
"formula_full": "Fe4 N2 O16",
"formula_reduced": "Fe2NO8",
"formula_anonymous": "AB2C8",
"energy": -144.84605938,
"energy_per_atom": -6.583911790000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.83005938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0009563,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.620000Z",
"spacegroup": 7
},
{
"id": "mp-772615",
"created_at": "2022-09-04T14:44:25.240415Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.675532 0.000000 0.000000\n0.000000 8.640531 0.000000\n0.000000 0.420365 9.977736\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.999168 0.248113 0.625945 Na\n0.499168 0.751887 0.374055 Na\n0.260854 0.086765 0.873647 Li\n0.243695 0.086590 0.371164 Li\n0.474477 0.269114 0.613713 Li\n0.024924 0.266070 0.117843 Li\n0.473886 0.265590 0.117173 Li\n0.524924 0.733930 0.882157 Li\n0.973886 0.734410 0.882827 Li\n0.974477 0.730886 0.386287 Li\n0.743695 0.913410 0.628836 Li\n0.760854 0.913235 0.126353 Li\n0.749539 0.350460 0.890348 Mn\n0.744678 0.354473 0.385280 Mn\n0.244678 0.645527 0.614720 Mn\n0.249539 0.649540 0.109652 Mn\n0.255320 0.407838 0.857086 P\n0.243837 0.405895 0.352895 P\n0.743837 0.594105 0.647105 P\n0.755320 0.592162 0.142914 P\n0.749105 0.038633 0.865413 C\n0.759014 0.043765 0.360963 C\n0.259014 0.956235 0.639037 C\n0.249105 0.961367 0.134587 C\n0.282146 0.099390 0.671394 O\n0.247470 0.107164 0.163368 O\n0.752209 0.081314 0.987880 O\n0.754384 0.081478 0.485205 O\n0.747395 0.142704 0.767101 O\n0.739342 0.149645 0.264831 O\n0.067769 0.311943 0.902416 O\n0.434485 0.311424 0.915034 O\n0.061300 0.303943 0.394983 O\n0.428469 0.313686 0.407726 O\n0.267666 0.418081 0.700882 O\n0.732468 0.427680 0.594428 O\n0.253963 0.420083 0.195938 O\n0.752434 0.422872 0.095651 O\n0.252434 0.577128 0.904349 O\n0.753963 0.579917 0.804062 O\n0.232468 0.572320 0.405572 O\n0.767666 0.581919 0.299118 O\n0.561300 0.696057 0.605017 O\n0.928469 0.686314 0.592274 O\n0.567769 0.688057 0.097584 O\n0.934485 0.688576 0.084966 O\n0.239342 0.850355 0.735169 O\n0.247395 0.857296 0.232899 O\n0.254384 0.918522 0.514795 O\n0.252209 0.918686 0.012120 O\n0.747470 0.892836 0.836632 O\n0.782146 0.900610 0.328606 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.755641319627998,
"density_atomic": 0.09035350825911825,
"volume": 575.5172212115216,
"volume_molar": 6.665087915268925,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.38700827,
"energy_per_atom": -7.315134774423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.47900827,
"band_gap": 3.6214,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0038904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.128000Z",
"spacegroup": 4
},
{
"id": "mp-772968",
"created_at": "2022-09-04T14:44:25.254460Z",
"structure_string": "Li2 Tl2 P2 H2 O6\n1.0\n2.607304 7.208280 0.000000\n-2.607304 7.208280 0.000000\n0.000000 0.050069 5.450061\nLi Tl P H O\n2 2 2 2 6\ndirect\n0.701471 0.798567 0.814086 Li\n0.201433 0.298529 0.185914 Li\n0.891082 0.918098 0.251648 Tl\n0.081902 0.108918 0.748352 Tl\n0.582456 0.697699 0.311759 P\n0.302301 0.417544 0.688241 P\n0.578120 0.524686 0.233502 H\n0.475314 0.421880 0.766498 H\n0.793225 0.631326 0.147027 O\n0.661509 0.633547 0.584875 O\n0.288273 0.991212 0.273708 O\n0.008788 0.711727 0.726292 O\n0.366453 0.338491 0.415125 O\n0.368674 0.206775 0.852973 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Li",
"Tl",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-Tl",
"density": 4.722491278462808,
"density_atomic": 0.06833974560594369,
"volume": 204.85882521023584,
"volume_molar": 8.812062009601977,
"formula_full": "Li2 Tl2 P2 H2 O6",
"formula_reduced": "LiTlPHO3",
"formula_anonymous": "ABCDE3",
"energy": -83.64578182000001,
"energy_per_atom": -5.974698701428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.16578182,
"band_gap": 3.7372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013012,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.971000Z",
"spacegroup": 5
},
{
"id": "mp-1100581",
"created_at": "2022-09-04T14:44:25.255031Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.760377 0.000000 0.000000\n0.000000 5.339258 0.000000\n0.000000 1.161589 9.689785\nLi Mn O\n9 7 16\ndirect\n0.254037 0.251388 0.750332 Li\n0.254037 0.748612 0.249668 Li\n0.500000 0.752422 0.760152 Li\n0.500000 0.247578 0.239848 Li\n0.745963 0.251388 0.750332 Li\n0.745963 0.748612 0.249668 Li\n0.000000 0.744613 0.755389 Li\n0.000000 0.255387 0.244611 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.748254 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.251746 0.500000 0.000000 Mn\n0.249993 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.750007 0.000000 0.500000 Mn\n0.240297 0.839477 0.896201 O\n0.250217 0.394401 0.383391 O\n0.500000 0.398046 0.884545 O\n0.500000 0.897945 0.379854 O\n0.759703 0.839477 0.896201 O\n0.749783 0.394401 0.383391 O\n0.000000 0.390032 0.883698 O\n0.000000 0.897180 0.380851 O\n0.250217 0.605599 0.616609 O\n0.240297 0.160523 0.103799 O\n0.500000 0.102055 0.620146 O\n0.500000 0.601954 0.115455 O\n0.749783 0.605599 0.616609 O\n0.759703 0.160523 0.103799 O\n0.000000 0.102820 0.619149 O\n0.000000 0.609968 0.116302 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9171874336304295,
"density_atomic": 0.10737520913255473,
"volume": 298.0203741488968,
"volume_molar": 5.6085020077266305,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.99520785,
"energy_per_atom": -7.1561002453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.32720785,
"band_gap": 0.9251999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0005218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.065000Z",
"spacegroup": 10
},
{
"id": "mp-1211115",
"created_at": "2022-09-04T14:44:25.257448Z",
"structure_string": "Li2 Ca4 Te2 O12\n1.0\n5.762055 0.000000 0.000000\n0.000000 5.562172 0.000000\n0.000000 5.409046 7.779911\nLi Ca Te O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.058108 0.728588 0.755582 Ca\n0.941892 0.271412 0.244418 Ca\n0.558108 0.271412 0.744418 Ca\n0.441892 0.728588 0.255582 Ca\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.313196 0.670986 0.545299 O\n0.686804 0.329014 0.454701 O\n0.813196 0.329014 0.954701 O\n0.186804 0.670986 0.045299 O\n0.465841 0.856621 0.739958 O\n0.534159 0.143379 0.260042 O\n0.965841 0.143379 0.760042 O\n0.034159 0.856621 0.239958 O\n0.778453 0.762931 0.554757 O\n0.221547 0.237069 0.445243 O\n0.278453 0.237069 0.945243 O\n0.721547 0.762931 0.054757 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Te",
"O"
],
"chemical_system": "Ca-Li-O-Te",
"density": 4.138230508373964,
"density_atomic": 0.08021093022048921,
"volume": 249.34257644217132,
"volume_molar": 7.507880463979079,
"formula_full": "Li2 Ca4 Te2 O12",
"formula_reduced": "LiCa2TeO6",
"formula_anonymous": "ABC2D6",
"energy": -125.38149206,
"energy_per_atom": -6.269074603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.13749206,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9999953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.059000Z",
"spacegroup": 14
}
]
}