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=10127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=10125",
"results": [
{
"id": "mp-763098",
"created_at": "2022-09-04T14:39:48.779394Z",
"structure_string": "Li2 Mn1 F4\n1.0\n-2.371865 2.371865 4.379871\n2.371865 -2.371865 4.379871\n2.371865 2.371865 -4.379871\nLi Mn F\n2 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.176960 0.655092 0.063469 F\n0.886509 0.823040 0.478133 F\n0.591624 0.113491 0.936531 F\n0.344908 0.408376 0.521867 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.439817696187398,
"density_atomic": 0.07102263748067478,
"volume": 98.56012460681563,
"volume_molar": 8.479184910076906,
"formula_full": "Li2 Mn1 F4",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -41.54470341,
"energy_per_atom": -5.9349576299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.02870341,
"band_gap": 4.0065,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0002343,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.776000Z",
"spacegroup": 82
},
{
"id": "mp-1217306",
"created_at": "2022-09-04T14:39:48.791915Z",
"structure_string": "Th2 Si3 Ni1\n1.0\n2.047330 -3.546080 0.000000\n2.047330 3.546080 0.000000\n0.000000 0.000000 8.161965\nTh Si Ni\n2 3 1\ndirect\n0.666667 0.333333 0.744591 Th\n0.666667 0.333333 0.255409 Th\n0.000000 0.000000 0.000000 Si\n0.333333 0.666667 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.000000 0.000000 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Si",
"Ni"
],
"chemical_system": "Ni-Si-Th",
"density": 8.505410944342698,
"density_atomic": 0.05062792723070789,
"volume": 118.51166595579596,
"volume_molar": 11.894898901465053,
"formula_full": "Th2 Si3 Ni1",
"formula_reduced": "Th2Si3Ni",
"formula_anonymous": "AB2C3",
"energy": -41.45690081,
"energy_per_atom": -6.909483468333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.66990081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.942000Z",
"spacegroup": 187
},
{
"id": "mp-505148",
"created_at": "2022-09-04T14:39:48.832599Z",
"structure_string": "Th2 Pb2 I12\n1.0\n3.948434 -6.838888 0.000000\n3.948434 6.838888 0.000000\n0.000000 0.000000 14.284011\nTh Pb I\n2 2 12\ndirect\n0.333333 0.666667 0.250000 Th\n0.666667 0.333333 0.750000 Th\n0.000000 0.000000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.340226 0.350699 0.125861 I\n0.649301 0.989527 0.125861 I\n0.010473 0.659774 0.125861 I\n0.649301 0.659774 0.374139 I\n0.010473 0.350699 0.374139 I\n0.340226 0.989527 0.374139 I\n0.659774 0.649301 0.874139 I\n0.350699 0.010473 0.874139 I\n0.989527 0.340226 0.874139 I\n0.350699 0.340226 0.625861 I\n0.989527 0.649301 0.625861 I\n0.659774 0.010473 0.625861 I\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Th",
"Pb",
"I"
],
"chemical_system": "I-Pb-Th",
"density": 5.169045495712109,
"density_atomic": 0.020740987830529176,
"volume": 771.4193813107205,
"volume_molar": 29.03497562028295,
"formula_full": "Th2 Pb2 I12",
"formula_reduced": "ThPbI6",
"formula_anonymous": "ABC6",
"energy": -60.9347654,
"energy_per_atom": -3.8084228375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.3867654,
"band_gap": 2.4248000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.767000Z",
"spacegroup": 163
},
{
"id": "mp-1203326",
"created_at": "2022-09-04T14:39:48.695482Z",
"structure_string": "Ga8 Hg12 Cl32\n1.0\n15.728741 0.000000 0.000000\n0.000000 7.409572 0.000000\n0.000000 1.982177 14.746629\nGa Hg Cl\n8 12 32\ndirect\n0.316761 0.600114 0.905109 Ga\n0.816761 0.399886 0.594891 Ga\n0.683239 0.399886 0.094891 Ga\n0.183239 0.600114 0.405109 Ga\n0.897639 0.804893 0.221709 Ga\n0.397639 0.195107 0.278291 Ga\n0.102361 0.195107 0.778291 Ga\n0.602361 0.804893 0.721709 Ga\n0.136897 0.184551 0.108904 Hg\n0.636897 0.815449 0.391096 Hg\n0.863103 0.815449 0.891096 Hg\n0.363103 0.184551 0.608904 Hg\n0.259366 0.007470 0.034775 Hg\n0.759366 0.992530 0.465225 Hg\n0.740634 0.992530 0.965225 Hg\n0.240634 0.007470 0.534775 Hg\n0.024050 0.367205 0.195470 Hg\n0.524050 0.632795 0.304530 Hg\n0.975950 0.632795 0.804530 Hg\n0.475950 0.367205 0.695470 Hg\n0.329614 0.675924 0.759132 Cl\n0.829614 0.324076 0.740868 Cl\n0.670386 0.324076 0.240868 Cl\n0.170386 0.675924 0.259132 Cl\n0.184791 0.594743 0.954092 Cl\n0.684791 0.405257 0.545908 Cl\n0.815209 0.405257 0.045908 Cl\n0.315209 0.594743 0.454092 Cl\n0.379625 0.825136 0.974243 Cl\n0.879625 0.174864 0.525757 Cl\n0.620375 0.174864 0.025757 Cl\n0.120375 0.825136 0.474243 Cl\n0.389060 0.356010 0.954031 Cl\n0.889060 0.643990 0.545969 Cl\n0.610940 0.643990 0.045969 Cl\n0.110940 0.356010 0.454031 Cl\n0.762910 0.845041 0.189700 Cl\n0.262910 0.154959 0.310300 Cl\n0.237090 0.154959 0.810300 Cl\n0.737090 0.845041 0.689700 Cl\n0.914587 0.517180 0.293706 Cl\n0.414587 0.482820 0.206294 Cl\n0.085413 0.482820 0.706294 Cl\n0.585413 0.517180 0.793706 Cl\n0.937400 0.991994 0.315178 Cl\n0.437400 0.008006 0.184822 Cl\n0.062600 0.008006 0.684822 Cl\n0.562600 0.991994 0.815178 Cl\n0.978010 0.822353 0.100232 Cl\n0.478010 0.177647 0.399768 Cl\n0.021990 0.177647 0.899768 Cl\n0.521990 0.822353 0.600232 Cl\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ga",
"Hg",
"Cl"
],
"chemical_system": "Cl-Ga-Hg",
"density": 3.960821937258483,
"density_atomic": 0.030256835614946975,
"volume": 1718.6199066472052,
"volume_molar": 19.90340575147602,
"formula_full": "Ga8 Hg12 Cl32",
"formula_reduced": "Ga2Hg3Cl8",
"formula_anonymous": "A2B3C8",
"energy": -152.98241083,
"energy_per_atom": -2.9419694390384614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.33441083,
"band_gap": 2.5314,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.166034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.541000Z",
"spacegroup": 14
},
{
"id": "mp-1014252",
"created_at": "2022-09-04T14:39:48.700850Z",
"structure_string": "Hf6 Zn2 N2\n1.0\n1.658702 -5.643912 0.000000\n1.658702 5.643912 0.000000\n0.000000 0.000000 8.827658\nHf Zn N\n6 2 2\ndirect\n0.627817 0.372183 0.954199 Hf\n0.372183 0.627817 0.454199 Hf\n0.372183 0.627817 0.045801 Hf\n0.627817 0.372183 0.545801 Hf\n0.954745 0.045255 0.750000 Hf\n0.045255 0.954745 0.250000 Hf\n0.254122 0.745878 0.750000 Zn\n0.745878 0.254122 0.250000 Zn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Hf",
"Zn",
"N"
],
"chemical_system": "Hf-N-Zn",
"density": 12.35518888279333,
"density_atomic": 0.06050285979514668,
"volume": 165.28144345339135,
"volume_molar": 9.953481174923033,
"formula_full": "Hf6 Zn2 N2",
"formula_reduced": "Hf3ZnN",
"formula_anonymous": "ABC3",
"energy": -88.56497972,
"energy_per_atom": -8.856497972,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.84297972000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0255758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.934000Z",
"spacegroup": 63
},
{
"id": "mp-1079447",
"created_at": "2022-09-04T14:39:48.705320Z",
"structure_string": "Ni2 Cl4 O4\n1.0\n3.386085 6.227981 0.000000\n-3.386085 6.227981 0.000000\n0.000000 3.466937 5.711791\nNi Cl O\n2 4 4\ndirect\n0.250119 0.749881 0.000000 Ni\n0.749881 0.250119 0.000000 Ni\n0.934018 0.934018 0.848749 Cl\n0.065982 0.065982 0.151251 Cl\n0.460813 0.460813 0.806660 Cl\n0.539187 0.539187 0.193340 Cl\n0.017728 0.497297 0.401927 O\n0.502703 0.982272 0.598073 O\n0.982272 0.502703 0.598073 O\n0.497297 0.017728 0.401927 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ni",
"Cl",
"O"
],
"chemical_system": "Cl-Ni-O",
"density": 2.227758830250597,
"density_atomic": 0.041509983588116334,
"volume": 240.9059010773217,
"volume_molar": 14.50769246202267,
"formula_full": "Ni2 Cl4 O4",
"formula_reduced": "Ni(ClO)2",
"formula_anonymous": "AB2C2",
"energy": -42.40986674,
"energy_per_atom": -4.240986674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.68386674,
"band_gap": 0.7242999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.579000Z",
"spacegroup": 12
},
{
"id": "mp-557738",
"created_at": "2022-09-04T14:39:48.715772Z",
"structure_string": "Li12 Bi4 O16\n1.0\n8.868382 0.000000 0.000000\n0.000000 8.868382 0.000000\n0.000000 0.000000 4.308581\nLi Bi O\n12 4 16\ndirect\n0.869864 0.130136 0.500000 Li\n0.630136 0.630136 0.000000 Li\n0.394635 0.887609 0.000000 Li\n0.612391 0.894635 0.500000 Li\n0.130136 0.869864 0.500000 Li\n0.105365 0.387609 0.500000 Li\n0.887609 0.394635 0.000000 Li\n0.605365 0.112391 0.000000 Li\n0.894635 0.612391 0.500000 Li\n0.369864 0.369864 0.000000 Li\n0.112391 0.605365 0.000000 Li\n0.387609 0.105365 0.500000 Li\n0.366209 0.633791 0.500000 Bi\n0.633791 0.366209 0.500000 Bi\n0.866209 0.866209 0.000000 Bi\n0.133791 0.133791 0.000000 Bi\n0.887407 0.112593 0.000000 O\n0.387407 0.387407 0.500000 O\n0.620995 0.132567 0.500000 O\n0.867433 0.379005 0.500000 O\n0.875536 0.875536 0.500000 O\n0.124464 0.124464 0.500000 O\n0.132567 0.620995 0.500000 O\n0.612593 0.612593 0.500000 O\n0.632567 0.879005 0.000000 O\n0.120995 0.367433 0.000000 O\n0.375536 0.624464 0.000000 O\n0.624464 0.375536 0.000000 O\n0.879005 0.632567 0.000000 O\n0.379005 0.867433 0.500000 O\n0.112593 0.887407 0.000000 O\n0.367433 0.120995 0.000000 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 5.758897023636226,
"density_atomic": 0.094433684053267,
"volume": 338.86213717924875,
"volume_molar": 6.3771109010245794,
"formula_full": "Li12 Bi4 O16",
"formula_reduced": "Li3BiO4",
"formula_anonymous": "AB3C4",
"energy": -177.8708785,
"energy_per_atom": -5.558464953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.8788785,
"band_gap": 1.0578999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.665000Z",
"spacegroup": 136
},
{
"id": "mp-1182695",
"created_at": "2022-09-04T14:39:48.718281Z",
"structure_string": "Li4 V4 Te4 O20\n1.0\n7.408441 0.000000 0.000000\n0.000000 10.039331 0.000000\n0.000000 0.000000 8.606977\nLi V Te O\n4 4 4 20\ndirect\n0.364237 0.156736 0.257473 Li\n0.135763 0.656736 0.742527 Li\n0.864237 0.843264 0.242527 Li\n0.635763 0.343264 0.757473 Li\n0.240227 0.196102 0.885954 V\n0.740227 0.803898 0.614046 V\n0.259773 0.696102 0.114046 V\n0.759773 0.303898 0.385954 V\n0.085158 0.371148 0.655922 Te\n0.914842 0.128852 0.155922 Te\n0.414842 0.871148 0.344078 Te\n0.585158 0.628852 0.844078 Te\n0.649493 0.525636 0.007843 O\n0.546005 0.258995 0.361465 O\n0.300917 0.557222 0.200897 O\n0.453995 0.241005 0.861465 O\n0.800917 0.442778 0.299103 O\n0.350507 0.974364 0.507843 O\n0.046005 0.741005 0.138535 O\n0.199083 0.057222 0.799103 O\n0.953995 0.758995 0.638535 O\n0.341423 0.698568 0.908191 O\n0.978396 0.011134 0.312052 O\n0.158577 0.198568 0.091809 O\n0.521604 0.511134 0.687948 O\n0.478396 0.988866 0.187948 O\n0.850507 0.025636 0.992157 O\n0.841423 0.301432 0.591809 O\n0.658577 0.801432 0.408191 O\n0.149493 0.474364 0.492157 O\n0.021604 0.488866 0.812052 O\n0.699083 0.942778 0.700897 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
"density": 2.7545955245343805,
"density_atomic": 0.04998822731350549,
"volume": 640.1507258760995,
"volume_molar": 12.047118058881392,
"formula_full": "Li4 V4 Te4 O20",
"formula_reduced": "LiVTeO5",
"formula_anonymous": "ABCD5",
"energy": -206.94468114,
"energy_per_atom": -6.467021285625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.40468114,
"band_gap": 2.1093,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001132,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.648000Z",
"spacegroup": 19
},
{
"id": "mp-1195922",
"created_at": "2022-09-04T14:39:48.727478Z",
"structure_string": "Eu4 P28\n1.0\n5.755981 0.000000 0.000000\n0.000000 10.710176 0.000000\n0.000000 7.499058 11.081249\nEu P\n4 28\ndirect\n0.107021 0.752113 0.785519 Eu\n0.392979 0.752113 0.285519 Eu\n0.892979 0.247887 0.214481 Eu\n0.607021 0.247887 0.714481 Eu\n0.459029 0.994828 0.585068 P\n0.040971 0.994828 0.085068 P\n0.540971 0.005172 0.414932 P\n0.959029 0.005172 0.914932 P\n0.281391 0.582239 0.065093 P\n0.218609 0.582239 0.565093 P\n0.718609 0.417761 0.934907 P\n0.781391 0.417761 0.434907 P\n0.292874 0.216014 0.530206 P\n0.207126 0.216014 0.030206 P\n0.707126 0.783986 0.469794 P\n0.792874 0.783986 0.969794 P\n0.296456 0.961879 0.862648 P\n0.203544 0.961879 0.362648 P\n0.703544 0.038121 0.137352 P\n0.796456 0.038121 0.637352 P\n0.433095 0.415734 0.361502 P\n0.066905 0.415734 0.861502 P\n0.566905 0.584266 0.638498 P\n0.933095 0.584266 0.138498 P\n0.404936 0.364255 0.222161 P\n0.095064 0.364255 0.722161 P\n0.595064 0.635745 0.777839 P\n0.904936 0.635745 0.277839 P\n0.445889 0.789065 0.041460 P\n0.054111 0.789065 0.541460 P\n0.554111 0.210935 0.958540 P\n0.945889 0.210935 0.458540 P\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Eu",
"P"
],
"chemical_system": "Eu-P",
"density": 3.5856852856222825,
"density_atomic": 0.046843065158762916,
"volume": 683.1320685686122,
"volume_molar": 12.855992108094233,
"formula_full": "Eu4 P28",
"formula_reduced": "EuP7",
"formula_anonymous": "AB7",
"energy": -203.60480433,
"energy_per_atom": -6.3626501353125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.60480433,
"band_gap": 0.3760000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.00827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.999000Z",
"spacegroup": 14
},
{
"id": "mp-1181733",
"created_at": "2022-09-04T14:39:48.734982Z",
"structure_string": "K4 Ba4 V20 O72\n1.0\n16.759243 0.000000 0.000000\n0.000000 9.810475 0.000000\n0.000000 5.731798 9.287200\nK Ba V O\n4 4 20 72\ndirect\n0.411678 0.301553 0.203410 K\n0.911678 0.698447 0.296590 K\n0.588322 0.698447 0.796590 K\n0.088322 0.301553 0.703410 K\n0.382480 0.823887 0.561395 Ba\n0.882480 0.176113 0.938605 Ba\n0.617520 0.176113 0.438605 Ba\n0.117520 0.823887 0.061395 Ba\n0.429367 0.983533 0.111125 V\n0.929367 0.016467 0.388875 V\n0.570633 0.016467 0.888875 V\n0.070633 0.983533 0.611125 V\n0.451021 0.314206 0.803782 V\n0.951021 0.685794 0.696218 V\n0.548979 0.685794 0.196218 V\n0.048979 0.314206 0.303782 V\n0.305114 0.077855 0.864655 V\n0.805114 0.922145 0.635345 V\n0.694886 0.922145 0.135345 V\n0.194886 0.077855 0.364655 V\n0.419276 0.785686 0.957404 V\n0.919276 0.214314 0.542596 V\n0.580724 0.214314 0.042596 V\n0.080724 0.785686 0.457404 V\n0.441036 0.112047 0.658479 V\n0.941036 0.887953 0.841521 V\n0.558964 0.887953 0.341521 V\n0.058964 0.112047 0.158479 V\n0.458267 0.208066 0.019105 O\n0.958267 0.791934 0.480895 O\n0.541733 0.791934 0.980895 O\n0.041733 0.208066 0.519105 O\n0.435848 0.879968 0.760167 O\n0.935848 0.120032 0.739833 O\n0.564152 0.120032 0.239833 O\n0.064152 0.879968 0.260167 O\n0.447889 0.037919 0.894259 O\n0.947889 0.962081 0.605741 O\n0.552111 0.962081 0.105741 O\n0.052111 0.037919 0.394259 O\n0.438286 0.933737 0.290000 O\n0.938286 0.066263 0.210000 O\n0.561714 0.066263 0.710000 O\n0.061714 0.933737 0.790000 O\n0.329733 0.017039 0.066530 O\n0.829733 0.982961 0.433470 O\n0.670267 0.982961 0.933470 O\n0.170267 0.017039 0.566530 O\n0.344359 0.277982 0.816267 O\n0.844359 0.722018 0.683733 O\n0.655641 0.722018 0.183733 O\n0.155641 0.277982 0.316267 O\n0.316930 0.856191 0.942273 O\n0.816930 0.143809 0.557727 O\n0.683070 0.143809 0.057727 O\n0.183070 0.856191 0.442273 O\n0.461057 0.305507 0.639422 O\n0.961057 0.694493 0.860578 O\n0.538943 0.694493 0.360578 O\n0.038943 0.305507 0.139422 O\n0.434808 0.769108 0.145834 O\n0.934808 0.230892 0.354166 O\n0.565192 0.230892 0.854166 O\n0.065192 0.769108 0.645834 O\n0.334750 0.118978 0.684235 O\n0.834750 0.881022 0.815765 O\n0.665250 0.881022 0.315765 O\n0.165250 0.118978 0.184235 O\n0.456650 0.508277 0.745084 O\n0.956650 0.491723 0.754916 O\n0.543350 0.491723 0.254916 O\n0.043350 0.508277 0.245084 O\n0.293646 0.092063 0.362956 O\n0.793646 0.907937 0.137044 O\n0.706354 0.907937 0.637044 O\n0.206354 0.092063 0.862956 O\n0.408448 0.597893 0.005740 O\n0.908448 0.402107 0.494260 O\n0.591552 0.402107 0.994260 O\n0.091552 0.597893 0.505740 O\n0.452682 0.141171 0.492818 O\n0.952682 0.858829 0.007182 O\n0.547318 0.858829 0.507182 O\n0.047318 0.141171 0.992818 O\n0.219996 0.418237 0.904951 O\n0.719996 0.581763 0.595049 O\n0.780004 0.581763 0.095049 O\n0.280004 0.418237 0.404951 O\n0.256702 0.526105 0.286956 O\n0.756702 0.473895 0.213044 O\n0.743298 0.473895 0.713044 O\n0.243298 0.526105 0.786956 O\n0.299472 0.702322 0.327863 O\n0.799472 0.297678 0.172137 O\n0.700528 0.297678 0.672137 O\n0.200528 0.702322 0.827863 O\n0.323468 0.596315 0.448443 O\n0.823468 0.403685 0.051557 O\n0.676532 0.403685 0.551557 O\n0.176532 0.596315 0.948443 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"K",
"Ba",
"V",
"O"
],
"chemical_system": "Ba-K-O-V",
"density": 3.1281129949323088,
"density_atomic": 0.06548936333187387,
"volume": 1526.9655240537313,
"volume_molar": 9.195601321518735,
"formula_full": "K4 Ba4 V20 O72",
"formula_reduced": "KBaV5O18",
"formula_anonymous": "ABC5D18",
"energy": -729.8576031,
"energy_per_atom": -7.298576031,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -684.2656031,
"band_gap": 1.4374,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.018153,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.875000Z",
"spacegroup": 14
},
{
"id": "mp-641571",
"created_at": "2022-09-04T14:39:48.749449Z",
"structure_string": "Ce14 Al14 Pd14\n1.0\n4.241413 0.000000 0.000000\n0.000000 7.173281 0.000000\n0.000000 0.000000 28.693655\nCe Al Pd\n14 14 14\ndirect\n0.000000 0.487826 0.091379 Ce\n0.000000 0.857210 0.000000 Ce\n0.500000 0.006553 0.623144 Ce\n0.000000 0.993447 0.123144 Ce\n0.000000 0.487826 0.908621 Ce\n0.500000 0.142790 0.500000 Ce\n0.000000 0.993447 0.876856 Ce\n0.500000 0.641730 0.717048 Ce\n0.500000 0.512174 0.591379 Ce\n0.500000 0.512174 0.408621 Ce\n0.000000 0.358270 0.782952 Ce\n0.500000 0.641730 0.282952 Ce\n0.000000 0.358270 0.217048 Ce\n0.500000 0.006553 0.376856 Ce\n0.500000 0.011411 0.785305 Al\n0.000000 0.988589 0.285305 Al\n0.500000 0.660138 0.165898 Al\n0.500000 0.510955 0.000000 Al\n0.000000 0.489045 0.500000 Al\n0.500000 0.660138 0.834102 Al\n0.000000 0.339862 0.665898 Al\n0.000000 0.835172 0.449945 Al\n0.000000 0.835172 0.550055 Al\n0.500000 0.011411 0.214695 Al\n0.500000 0.164828 0.050055 Al\n0.000000 0.988589 0.714695 Al\n0.000000 0.339862 0.334102 Al\n0.500000 0.164828 0.949945 Al\n0.000000 0.791369 0.790864 Pd\n0.500000 0.275905 0.853278 Pd\n0.000000 0.724095 0.646722 Pd\n0.500000 0.208631 0.290864 Pd\n0.000000 0.221245 0.572323 Pd\n0.500000 0.778755 0.072323 Pd\n0.000000 0.221245 0.427677 Pd\n0.500000 0.778755 0.927677 Pd\n0.500000 0.208631 0.709136 Pd\n0.500000 0.275905 0.146722 Pd\n0.000000 0.791369 0.209136 Pd\n0.000000 0.724095 0.353278 Pd\n0.000000 0.278514 0.000000 Pd\n0.500000 0.721486 0.500000 Pd\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Pd"
],
"chemical_system": "Al-Ce-Pd",
"density": 7.283632640315684,
"density_atomic": 0.048109961698013355,
"volume": 873.000071453691,
"volume_molar": 12.517450747105203,
"formula_full": "Ce14 Al14 Pd14",
"formula_reduced": "CeAlPd",
"formula_anonymous": "ABC",
"energy": -240.50983899,
"energy_per_atom": -5.726424737857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.50983899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0814293,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.011000Z",
"spacegroup": 59
},
{
"id": "mp-866493",
"created_at": "2022-09-04T14:39:48.762585Z",
"structure_string": "Ca6 Sn4 S14\n1.0\n4.966413 0.000000 0.000000\n0.000000 5.042096 0.000000\n0.000000 0.000000 23.478728\nCa Sn S\n6 4 14\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.327244 Ca\n0.500000 0.500000 0.672756 Ca\n0.000000 0.000000 0.169516 Ca\n0.000000 0.000000 0.830484 Ca\n0.500000 0.500000 0.110854 Sn\n0.500000 0.500000 0.889146 Sn\n0.000000 0.000000 0.386967 Sn\n0.000000 0.000000 0.613033 Sn\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.212531 S\n0.500000 0.500000 0.787469 S\n0.000000 0.000000 0.284257 S\n0.000000 0.000000 0.715743 S\n0.500000 0.000000 0.088625 S\n0.500000 0.000000 0.911375 S\n0.000000 0.500000 0.087775 S\n0.000000 0.500000 0.912225 S\n0.000000 0.500000 0.401698 S\n0.000000 0.500000 0.598302 S\n0.500000 0.000000 0.411464 S\n0.500000 0.000000 0.588536 S\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.2881748270290747,
"density_atomic": 0.04082091496685501,
"volume": 587.9339064175083,
"volume_molar": 14.752586425095426,
"formula_full": "Ca6 Sn4 S14",
"formula_reduced": "Ca3Sn2S7",
"formula_anonymous": "A2B3C7",
"energy": -114.75157499,
"energy_per_atom": -4.781315624583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.70957499,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.531000Z",
"spacegroup": 47
}
]
}