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=-nelements&page=1744",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=1742",
"results": [
{
"id": "mp-1195145",
"created_at": "2022-09-04T14:44:20.118756Z",
"structure_string": "K4 U6 Mn2 O22\n1.0\n-3.437633 -5.954155 0.000000\n-6.875266 0.000000 0.000000\n-3.437633 -1.984718 -12.563211\nK U Mn O\n4 6 2 22\ndirect\n0.328171 0.328171 0.015488 K\n0.828171 0.828171 0.515488 K\n0.671829 0.671829 0.984512 K\n0.171829 0.171829 0.484512 K\n0.250000 0.886731 0.250000 U\n0.613269 0.250000 0.250000 U\n0.886731 0.613269 0.250000 U\n0.386731 0.750000 0.750000 U\n0.113269 0.386731 0.750000 U\n0.750000 0.113269 0.750000 U\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.748089 0.206895 0.598236 O\n0.446780 0.748089 0.598236 O\n0.206895 0.446780 0.598236 O\n0.706895 0.248089 0.098236 O\n0.946780 0.706895 0.098236 O\n0.248089 0.946780 0.098236 O\n0.251911 0.793105 0.401764 O\n0.553220 0.251911 0.401764 O\n0.793105 0.553220 0.401764 O\n0.293105 0.751911 0.901764 O\n0.053220 0.293105 0.901764 O\n0.751911 0.053220 0.901764 O\n0.250000 0.501248 0.250000 O\n0.998752 0.250000 0.250000 O\n0.501248 0.998752 0.250000 O\n0.001248 0.750000 0.750000 O\n0.498752 0.001248 0.750000 O\n0.750000 0.498752 0.750000 O\n0.405849 0.405849 0.782453 O\n0.905849 0.905849 0.282453 O\n0.594151 0.594151 0.217547 O\n0.094151 0.094151 0.717547 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"U",
"Mn",
"O"
],
"chemical_system": "K-Mn-O-U",
"density": 6.6074760918903825,
"density_atomic": 0.0661102229320958,
"volume": 514.2926236222593,
"volume_molar": 9.109242856714548,
"formula_full": "K4 U6 Mn2 O22",
"formula_reduced": "K2U3MnO11",
"formula_anonymous": "AB2C3D11",
"energy": -305.31727236,
"energy_per_atom": -8.979919775294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.86727236,
"band_gap": 1.479,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0062459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.373000Z",
"spacegroup": 167
},
{
"id": "mp-765645",
"created_at": "2022-09-04T14:44:12.191289Z",
"structure_string": "Li5 Co5 Ni2 O12\n1.0\n4.350633 2.524205 0.000000\n-4.350633 2.524205 0.000000\n0.000000 1.563654 9.440242\nLi Co Ni O\n5 5 2 12\ndirect\n0.173543 0.331892 0.749133 Li\n0.323740 0.154380 0.252309 Li\n0.668108 0.826457 0.250867 Li\n0.845620 0.676260 0.747691 Li\n0.914663 0.085337 0.500000 Li\n0.088706 0.911294 0.000000 Co\n0.422839 0.577161 0.000000 Co\n0.524229 0.006602 0.742668 Co\n0.993398 0.475771 0.257332 Co\n0.576682 0.423318 0.500000 Co\n0.244790 0.755210 0.500000 Ni\n0.754213 0.245787 0.000000 Ni\n0.151333 0.639573 0.885855 O\n0.291883 0.483041 0.384163 O\n0.069637 0.215267 0.112590 O\n0.360427 0.848667 0.114145 O\n0.516959 0.708117 0.615837 O\n0.235976 0.053657 0.610728 O\n0.784733 0.930363 0.887410 O\n0.439985 0.271869 0.887297 O\n0.624285 0.160143 0.376331 O\n0.946343 0.764024 0.389272 O\n0.728131 0.560015 0.112703 O\n0.839857 0.375715 0.623669 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 5.115524935774227,
"density_atomic": 0.11575001238066068,
"volume": 207.34339034947592,
"volume_molar": 5.20271284308404,
"formula_full": "Li5 Co5 Ni2 O12",
"formula_reduced": "Li5Co5(NiO6)2",
"formula_anonymous": "A2B5C5D12",
"energy": -153.36621913,
"energy_per_atom": -6.390259130416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.85021913,
"band_gap": 0.0455999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.316000Z",
"spacegroup": 5
},
{
"id": "mp-555127",
"created_at": "2022-09-04T14:44:12.102590Z",
"structure_string": "K2 Ca20 V14 O56\n1.0\n13.129102 -5.512713 0.000000\n13.129102 5.512713 0.000000\n10.814397 0.000000 9.263484\nK Ca V O\n2 20 14 56\ndirect\n0.296886 0.296886 0.296886 K\n0.796886 0.796886 0.796886 K\n0.480277 0.480277 0.480277 Ca\n0.637059 0.074778 0.027287 Ca\n0.911243 0.324407 0.914521 Ca\n0.027287 0.637059 0.074778 Ca\n0.914521 0.911243 0.324407 Ca\n0.419198 0.002258 0.044739 Ca\n0.824407 0.411243 0.414521 Ca\n0.411243 0.414521 0.824407 Ca\n0.074778 0.027287 0.637059 Ca\n0.324407 0.914521 0.911243 Ca\n0.980277 0.980277 0.980277 Ca\n0.574778 0.137059 0.527287 Ca\n0.527287 0.574778 0.137059 Ca\n0.137059 0.527287 0.574778 Ca\n0.919198 0.544739 0.502258 Ca\n0.002258 0.044739 0.419198 Ca\n0.502258 0.919198 0.544739 Ca\n0.414521 0.824407 0.411243 Ca\n0.044739 0.419198 0.002258 Ca\n0.544739 0.502258 0.919198 Ca\n0.669564 0.711164 0.157529 V\n0.211164 0.169564 0.657529 V\n0.301975 0.247622 0.796828 V\n0.157529 0.669564 0.711164 V\n0.747622 0.801975 0.296828 V\n0.801975 0.296828 0.747622 V\n0.796828 0.301975 0.247622 V\n0.711849 0.711848 0.711849 V\n0.247622 0.796828 0.301975 V\n0.657529 0.211164 0.169564 V\n0.169564 0.657529 0.211164 V\n0.296828 0.747622 0.801975 V\n0.711164 0.157529 0.669564 V\n0.211849 0.211849 0.211849 V\n0.620894 0.359856 0.803221 O\n0.072050 0.856586 0.642359 O\n0.083133 0.600650 0.725377 O\n0.103865 0.116084 0.843238 O\n0.061924 0.850271 0.404368 O\n0.881838 0.579314 0.715436 O\n0.166198 0.166198 0.166198 O\n0.108267 0.832382 0.870810 O\n0.100650 0.583133 0.225377 O\n0.583133 0.225377 0.100650 O\n0.843238 0.103865 0.116084 O\n0.356586 0.572050 0.142359 O\n0.642359 0.072050 0.856586 O\n0.603865 0.343238 0.616084 O\n0.367341 0.800260 0.812102 O\n0.332382 0.608267 0.370810 O\n0.648217 0.385141 0.076768 O\n0.385141 0.076768 0.648217 O\n0.859856 0.120894 0.303221 O\n0.666198 0.666198 0.666198 O\n0.600650 0.725377 0.083133 O\n0.370810 0.332382 0.608267 O\n0.715436 0.881838 0.579314 O\n0.359856 0.803221 0.620894 O\n0.850271 0.404368 0.061924 O\n0.725377 0.083133 0.600650 O\n0.120894 0.303221 0.859856 O\n0.803221 0.620894 0.359856 O\n0.579314 0.715436 0.881838 O\n0.350271 0.561924 0.904368 O\n0.381838 0.215436 0.079314 O\n0.832382 0.870810 0.108267 O\n0.800260 0.812102 0.367341 O\n0.608267 0.370810 0.332382 O\n0.867341 0.312102 0.300260 O\n0.812102 0.367341 0.800260 O\n0.142359 0.356586 0.572050 O\n0.343238 0.616084 0.603865 O\n0.404368 0.061924 0.850271 O\n0.148217 0.576768 0.885141 O\n0.616084 0.603865 0.343238 O\n0.885141 0.148217 0.576768 O\n0.856586 0.642359 0.072050 O\n0.561924 0.904368 0.350271 O\n0.576768 0.885141 0.148217 O\n0.215436 0.079314 0.381838 O\n0.303221 0.859856 0.120894 O\n0.300260 0.867341 0.312102 O\n0.225377 0.100650 0.583133 O\n0.870810 0.108267 0.832382 O\n0.312102 0.300260 0.867341 O\n0.079314 0.381838 0.215436 O\n0.076768 0.648217 0.385141 O\n0.116084 0.843238 0.103865 O\n0.572050 0.142359 0.356586 O\n0.904368 0.350271 0.561924 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"K",
"Ca",
"V",
"O"
],
"chemical_system": "Ca-K-O-V",
"density": 3.0821408837964674,
"density_atomic": 0.06860931297761766,
"volume": 1340.9258307252408,
"volume_molar": 8.777439240594926,
"formula_full": "K2 Ca20 V14 O56",
"formula_reduced": "KCa10V7O28",
"formula_anonymous": "AB7C10D28",
"energy": -721.6991626900001,
"energy_per_atom": -7.844556116195653,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.42716269,
"band_gap": 3.8017,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1556081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.975000Z",
"spacegroup": 161
},
{
"id": "mp-663963",
"created_at": "2022-09-04T14:44:18.775201Z",
"structure_string": "Rb4 Ta2 Cu2 S8\n1.0\n0.000000 6.920789 12.163254\n2.806316 0.000000 12.163254\n2.806316 6.920789 0.000000\nRb Ta Cu S\n4 2 2 8\ndirect\n0.671945 0.681718 0.331998 Rb\n0.330253 0.312989 0.671340 Rb\n0.576337 0.568509 0.918657 Rb\n0.921155 0.936345 0.575938 Rb\n0.500990 0.501807 0.493996 Ta\n0.755876 0.746197 0.740793 Ta\n0.997650 0.998257 0.001692 Cu\n0.254482 0.243743 0.242292 Cu\n0.943412 0.665561 0.366215 S\n0.039533 0.351547 0.656909 S\n0.224776 0.883917 0.589164 S\n0.292693 0.599013 0.900508 S\n0.595153 0.298356 0.220935 S\n0.897935 0.207032 0.293814 S\n0.361074 0.028766 0.952280 S\n0.659254 0.951361 0.028845 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Cu",
"S"
],
"chemical_system": "Cu-Rb-S-Ta",
"density": 3.8217130043772376,
"density_atomic": 0.03386476216480875,
"volume": 472.46751423007845,
"volume_molar": 17.782911720130222,
"formula_full": "Rb4 Ta2 Cu2 S8",
"formula_reduced": "Rb2TaCuS4",
"formula_anonymous": "ABC2D4",
"energy": -90.30607786,
"energy_per_atom": -5.64412986625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.28207786,
"band_gap": 2.2905,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.135000Z",
"spacegroup": 1
},
{
"id": "mp-780674",
"created_at": "2022-09-04T14:44:12.104631Z",
"structure_string": "Li6 Mn8 B8 O24\n1.0\n7.881810 0.000000 0.000000\n0.879246 7.884773 0.000000\n1.353840 1.072534 8.092620\nLi Mn B O\n6 8 8 24\ndirect\n0.311870 0.150166 0.220238 Li\n0.705087 0.365892 0.271303 Li\n0.186956 0.844383 0.274157 Li\n0.813044 0.155617 0.725843 Li\n0.294913 0.634108 0.728697 Li\n0.688130 0.849834 0.779762 Li\n0.180749 0.996578 0.576199 Mn\n0.677060 0.987713 0.084622 Mn\n0.174443 0.493563 0.079165 Mn\n0.320780 0.490785 0.427515 Mn\n0.679220 0.509215 0.572485 Mn\n0.825557 0.506437 0.920835 Mn\n0.322940 0.012287 0.915378 Mn\n0.819251 0.003422 0.423801 Mn\n0.004257 0.326141 0.405570 B\n0.501446 0.167570 0.589044 B\n0.510878 0.337346 0.912206 B\n0.003559 0.828439 0.893850 B\n0.996441 0.171561 0.106150 B\n0.489122 0.662654 0.087794 B\n0.498554 0.832430 0.410956 B\n0.995743 0.673859 0.594430 B\n0.131392 0.047740 0.121123 O\n0.170298 0.341674 0.313350 O\n0.481744 0.182816 0.013601 O\n0.017884 0.330809 0.012668 O\n0.336495 0.135817 0.668807 O\n0.638333 0.050062 0.625596 O\n0.125667 0.550681 0.613425 O\n0.530588 0.316444 0.480820 O\n0.022828 0.829739 0.490492 O\n0.830989 0.146985 0.191822 O\n0.321722 0.643938 0.181524 O\n0.381550 0.464846 0.892487 O\n0.618450 0.535154 0.107513 O\n0.678278 0.356062 0.818476 O\n0.169011 0.853015 0.808178 O\n0.977172 0.170261 0.509508 O\n0.469412 0.683556 0.519180 O\n0.874333 0.449319 0.386575 O\n0.361667 0.949938 0.374404 O\n0.663505 0.864183 0.331193 O\n0.982116 0.669191 0.987332 O\n0.518256 0.817184 0.986399 O\n0.829702 0.658326 0.686650 O\n0.868608 0.952260 0.878877 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1420288001851358,
"density_atomic": 0.09146470280219475,
"volume": 502.926250134781,
"volume_molar": 6.584114500457871,
"formula_full": "Li6 Mn8 B8 O24",
"formula_reduced": "Li3Mn4(BO3)4",
"formula_anonymous": "A3B4C4D12",
"energy": -370.13163575,
"energy_per_atom": -8.046339907608695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.29963575,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.000065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.480000Z",
"spacegroup": 2
},
{
"id": "mp-17557",
"created_at": "2022-09-04T14:44:18.783734Z",
"structure_string": "Sr6 Sc2 Ni2 O12\n1.0\n6.701728 -0.002762 -0.376178\n-0.397730 6.689916 -0.376178\n-0.002604 -0.002762 6.712277\nSr Sc Ni O\n6 2 2 12\ndirect\n0.379134 0.120865 0.750000 Sr\n0.750000 0.379135 0.120866 Sr\n0.249999 0.620866 0.879135 Sr\n0.620865 0.879134 0.250001 Sr\n0.120866 0.750000 0.379135 Sr\n0.879134 0.250000 0.620866 Sr\n0.750000 0.750001 0.750000 Sc\n0.250001 0.250000 0.250000 Sc\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.789589 0.595220 0.466814 O\n0.595221 0.466813 0.789589 O\n0.466813 0.789589 0.595221 O\n0.033186 0.904780 0.710412 O\n0.904779 0.710411 0.033186 O\n0.710412 0.033186 0.904779 O\n0.210412 0.404779 0.533187 O\n0.404779 0.533186 0.210412 O\n0.533186 0.210412 0.404778 O\n0.966814 0.095221 0.289589 O\n0.289589 0.966813 0.095220 O\n0.095220 0.289588 0.966813 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Sc",
"Ni",
"O"
],
"chemical_system": "Ni-O-Sc-Sr",
"density": 5.104457705483194,
"density_atomic": 0.07310988431243497,
"volume": 300.91690346524194,
"volume_molar": 8.237108862413722,
"formula_full": "Sr6 Sc2 Ni2 O12",
"formula_reduced": "Sr3ScNiO6",
"formula_anonymous": "ABC3D6",
"energy": -156.58287657,
"energy_per_atom": -7.117403480454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.25687657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9974287,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.507000Z",
"spacegroup": 167
},
{
"id": "mp-863392",
"created_at": "2022-09-04T14:44:19.769079Z",
"structure_string": "Li4 Fe4 Si24 O56\n1.0\n-3.702819 7.570812 9.608052\n3.702819 -7.570812 9.608052\n3.702819 7.570812 -9.608052\nLi Fe Si O\n4 4 24 56\ndirect\n0.250000 0.250000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.456221 0.250000 0.206221 Fe\n0.956221 0.750000 0.206221 Fe\n0.043779 0.250000 0.793779 Fe\n0.543779 0.750000 0.793779 Fe\n0.371498 0.684579 0.056077 Si\n0.128502 0.184579 0.313081 Si\n0.835149 0.237482 0.072632 Si\n0.229505 0.412610 0.337746 Si\n0.270495 0.608241 0.183105 Si\n0.574864 0.912610 0.183105 Si\n0.925136 0.108241 0.337746 Si\n0.335149 0.262518 0.597667 Si\n0.721217 0.189006 0.218975 Si\n0.029969 0.497758 0.218975 Si\n0.470031 0.689006 0.467789 Si\n0.778783 0.997758 0.467789 Si\n0.970031 0.502242 0.781025 Si\n0.529969 0.310994 0.532211 Si\n0.221217 0.002242 0.532211 Si\n0.278783 0.810994 0.781025 Si\n0.664851 0.737482 0.402333 Si\n0.770495 0.587390 0.662254 Si\n0.074864 0.891759 0.662254 Si\n0.729505 0.391759 0.816895 Si\n0.425136 0.087390 0.816895 Si\n0.164851 0.762518 0.927368 Si\n0.871498 0.815421 0.686919 Si\n0.628502 0.315421 0.943923 Si\n0.493467 0.828050 0.189497 O\n0.361447 0.696030 0.189497 O\n0.272002 0.766279 0.038281 O\n0.801364 0.606474 0.038894 O\n0.432420 0.237530 0.038894 O\n0.128217 0.967298 0.095515 O\n0.932420 0.893526 0.194889 O\n0.301364 0.262470 0.194889 O\n0.442375 0.225260 0.532330 O\n0.307071 0.089956 0.532330 O\n0.489198 0.449726 0.551635 O\n0.101909 0.062436 0.551635 O\n0.006533 0.196030 0.334583 O\n0.138553 0.328050 0.334583 O\n0.227998 0.266279 0.494276 O\n0.601909 0.050274 0.039473 O\n0.989198 0.437564 0.039473 O\n0.796524 0.096682 0.248414 O\n0.703476 0.951890 0.300158 O\n0.151732 0.451890 0.248414 O\n0.348268 0.596682 0.300158 O\n0.807071 0.274740 0.217115 O\n0.942375 0.410044 0.217115 O\n0.192790 0.766272 0.308549 O\n0.542276 0.115759 0.308549 O\n0.307210 0.615759 0.573483 O\n0.957724 0.266272 0.573483 O\n0.371783 0.467298 0.839080 O\n0.628217 0.532702 0.160920 O\n0.042276 0.733728 0.426517 O\n0.457724 0.884241 0.691451 O\n0.692790 0.384241 0.426517 O\n0.807210 0.233728 0.691451 O\n0.057625 0.589956 0.782885 O\n0.192929 0.725260 0.782885 O\n0.848268 0.548110 0.751586 O\n0.651732 0.403318 0.699842 O\n0.296524 0.048110 0.699842 O\n0.203476 0.903318 0.751586 O\n0.010802 0.562436 0.960527 O\n0.398091 0.949726 0.960527 O\n0.772002 0.733721 0.505724 O\n0.861447 0.671950 0.665417 O\n0.993467 0.803970 0.665417 O\n0.510802 0.550274 0.448366 O\n0.898091 0.937564 0.448366 O\n0.692929 0.910044 0.467670 O\n0.557625 0.774740 0.467670 O\n0.698636 0.737530 0.805111 O\n0.067580 0.106474 0.805111 O\n0.871783 0.032702 0.904485 O\n0.567580 0.762470 0.961106 O\n0.198636 0.393526 0.961106 O\n0.727998 0.233721 0.961719 O\n0.506533 0.171950 0.810503 O\n0.638553 0.303970 0.810503 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.8069035587497817,
"density_atomic": 0.08167937211976434,
"volume": 1077.3834043553602,
"volume_molar": 7.372902856268155,
"formula_full": "Li4 Fe4 Si24 O56",
"formula_reduced": "LiFe(Si3O7)2",
"formula_anonymous": "ABC6D14",
"energy": -707.7601648,
"energy_per_atom": -8.042729145454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -660.2641648,
"band_gap": 2.3794000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.994508,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.973000Z",
"spacegroup": 72
},
{
"id": "mp-1110768",
"created_at": "2022-09-04T14:44:21.108689Z",
"structure_string": "Rb2 Na1 Sb1 I6\n1.0\n0.000000 6.170131 6.170131\n6.170131 0.000000 6.170131\n6.170131 6.170131 0.000000\nRb Na Sb I\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 Sb\n0.754974 0.245026 0.245026 I\n0.245026 0.245026 0.754974 I\n0.245026 0.754974 0.754974 I\n0.245026 0.754974 0.245026 I\n0.754974 0.245026 0.754974 I\n0.754974 0.754974 0.245026 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Sb",
"I"
],
"chemical_system": "I-Na-Rb-Sb",
"density": 3.807122824491285,
"density_atomic": 0.021285646728168635,
"volume": 469.8001487907046,
"volume_molar": 28.292026250865668,
"formula_full": "Rb2 Na1 Sb1 I6",
"formula_reduced": "Rb2NaSbI6",
"formula_anonymous": "ABC2D6",
"energy": -28.45045081,
"energy_per_atom": -2.845045081,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.17645081,
"band_gap": 1.8884000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.967000Z",
"spacegroup": 225
},
{
"id": "mp-707419",
"created_at": "2022-09-04T14:44:18.802768Z",
"structure_string": "Na4 B4 H16 O16\n1.0\n10.744043 0.000000 0.000000\n0.000000 5.966231 0.000000\n0.000000 2.345435 5.787766\nNa B H O\n4 4 16 16\ndirect\n0.016920 0.749983 0.238937 Na\n0.516920 0.750017 0.761063 Na\n0.983080 0.250017 0.761063 Na\n0.483080 0.249983 0.238937 Na\n0.090625 0.724343 0.722138 B\n0.590625 0.775657 0.277862 B\n0.909375 0.275657 0.277862 B\n0.409375 0.224343 0.722138 B\n0.910376 0.838538 0.625246 H\n0.410376 0.661462 0.374754 H\n0.089624 0.161462 0.374754 H\n0.589624 0.338538 0.625246 H\n0.186358 0.930994 0.859161 H\n0.686358 0.569006 0.140839 H\n0.813642 0.069006 0.140839 H\n0.313642 0.430994 0.859161 H\n0.126374 0.429275 0.009570 H\n0.626374 0.070725 0.990430 H\n0.873626 0.570725 0.990430 H\n0.373626 0.929275 0.009570 H\n0.241031 0.841331 0.502423 H\n0.741031 0.658669 0.497577 H\n0.758969 0.158669 0.497577 H\n0.258969 0.341331 0.502423 H\n0.956736 0.684023 0.682176 O\n0.456736 0.815977 0.317824 O\n0.043264 0.315977 0.317824 O\n0.543264 0.184023 0.682176 O\n0.098228 0.881153 0.857169 O\n0.598228 0.618847 0.142831 O\n0.901772 0.118847 0.142831 O\n0.401772 0.381153 0.857169 O\n0.149025 0.483381 0.845028 O\n0.649025 0.016619 0.154972 O\n0.850975 0.516619 0.154972 O\n0.350975 0.983381 0.845028 O\n0.150526 0.837704 0.489335 O\n0.650526 0.662296 0.510665 O\n0.849474 0.162296 0.510665 O\n0.349474 0.337704 0.489335 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"B",
"H",
"O"
],
"chemical_system": "B-H-Na-O",
"density": 1.8230837397181152,
"density_atomic": 0.10781550587503835,
"volume": 371.0041489427438,
"volume_molar": 5.5855980186930205,
"formula_full": "Na4 B4 H16 O16",
"formula_reduced": "NaB(HO)4",
"formula_anonymous": "ABC4D4",
"energy": -238.07914415,
"energy_per_atom": -5.95197860375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.08714415,
"band_gap": 4.873,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009469,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.715000Z",
"spacegroup": 14
},
{
"id": "mp-570566",
"created_at": "2022-09-04T14:44:18.847061Z",
"structure_string": "Rb20 Ta4 Tl8 As16\n1.0\n8.020344 0.000000 0.000000\n0.000000 11.257784 0.000000\n0.000000 0.000000 19.487843\nRb Ta Tl As\n20 4 8 16\ndirect\n0.893275 0.750000 0.477853 Rb\n0.692796 0.024644 0.578084 Rb\n0.480109 0.945091 0.748505 Rb\n0.980109 0.054909 0.751495 Rb\n0.019891 0.945091 0.248505 Rb\n0.980109 0.445091 0.751495 Rb\n0.106725 0.250000 0.522147 Rb\n0.807204 0.475356 0.078084 Rb\n0.519891 0.054909 0.251495 Rb\n0.692796 0.475356 0.578084 Rb\n0.307204 0.524644 0.421916 Rb\n0.393275 0.250000 0.022147 Rb\n0.307204 0.975356 0.421916 Rb\n0.519891 0.445091 0.251495 Rb\n0.606725 0.750000 0.977853 Rb\n0.192796 0.524644 0.921916 Rb\n0.807204 0.024644 0.078084 Rb\n0.480109 0.554909 0.748505 Rb\n0.192796 0.975356 0.921916 Rb\n0.019891 0.554909 0.248505 Rb\n0.417316 0.750000 0.163119 Ta\n0.582684 0.250000 0.836881 Ta\n0.917316 0.250000 0.336881 Ta\n0.082684 0.750000 0.663119 Ta\n0.673931 0.750000 0.312602 Tl\n0.417560 0.750000 0.554473 Tl\n0.917560 0.250000 0.945527 Tl\n0.582440 0.250000 0.445527 Tl\n0.326069 0.250000 0.687398 Tl\n0.826069 0.750000 0.812602 Tl\n0.082440 0.750000 0.054473 Tl\n0.173931 0.250000 0.187398 Tl\n0.195552 0.930424 0.602608 As\n0.167831 0.750000 0.788748 As\n0.332169 0.750000 0.288748 As\n0.304448 0.930424 0.102608 As\n0.771244 0.750000 0.663876 As\n0.304448 0.569576 0.102608 As\n0.804448 0.069576 0.397392 As\n0.228756 0.250000 0.336124 As\n0.804448 0.430424 0.397392 As\n0.832169 0.250000 0.211252 As\n0.695552 0.069576 0.897392 As\n0.728756 0.750000 0.163876 As\n0.667831 0.250000 0.711252 As\n0.271244 0.250000 0.836124 As\n0.195552 0.569576 0.602608 As\n0.695552 0.430424 0.897392 As\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Ta",
"Tl",
"As"
],
"chemical_system": "As-Rb-Ta-Tl",
"density": 4.97049221758877,
"density_atomic": 0.0272791954545935,
"volume": 1759.5826856366234,
"volume_molar": 22.075947107838704,
"formula_full": "Rb20 Ta4 Tl8 As16",
"formula_reduced": "Rb5Ta(TlAs2)2",
"formula_anonymous": "AB2C4D5",
"energy": -181.25485369,
"energy_per_atom": -3.7761427852083336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.25485369,
"band_gap": 1.4405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.522000Z",
"spacegroup": 62
},
{
"id": "mp-1078698",
"created_at": "2022-09-04T14:44:19.070807Z",
"structure_string": "Zr2 Cu2 Ge2 As2\n1.0\n3.753694 0.000000 0.000000\n0.000000 3.753694 0.000000\n0.000000 0.000000 9.607095\nZr Cu Ge As\n2 2 2 2\ndirect\n0.000000 0.500000 0.772097 Zr\n0.500000 0.000000 0.227903 Zr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.323618 As\n0.500000 0.000000 0.676382 As\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Zr",
"Cu",
"Ge",
"As"
],
"chemical_system": "As-Cu-Ge-Zr",
"density": 7.417419094870109,
"density_atomic": 0.05909900504036779,
"volume": 135.36606909939636,
"volume_molar": 10.189919028055641,
"formula_full": "Zr2 Cu2 Ge2 As2",
"formula_reduced": "ZrCuGeAs",
"formula_anonymous": "ABCD",
"energy": -48.58158029,
"energy_per_atom": -6.07269753625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.58158029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.963000Z",
"spacegroup": 129
},
{
"id": "mp-1041868",
"created_at": "2022-09-04T14:44:19.615429Z",
"structure_string": "Zn8 Fe8 Si16 O48\n1.0\n5.310413 0.000000 0.000000\n0.000000 9.161966 0.000000\n0.000000 0.000000 18.613019\nZn Fe Si O\n8 8 16 48\ndirect\n0.617115 0.151445 0.375454 Zn\n0.382885 0.848555 0.624546 Zn\n0.617115 0.651445 0.124546 Zn\n0.117115 0.848555 0.124546 Zn\n0.882885 0.151445 0.875454 Zn\n0.382885 0.348555 0.875454 Zn\n0.117115 0.348555 0.375454 Zn\n0.882885 0.651445 0.624546 Zn\n0.377284 0.988406 0.876935 Fe\n0.622716 0.011594 0.123065 Fe\n0.877284 0.011594 0.623065 Fe\n0.122716 0.988406 0.376935 Fe\n0.377284 0.488406 0.623065 Fe\n0.622716 0.511594 0.376935 Fe\n0.877284 0.511594 0.876935 Fe\n0.122716 0.488406 0.123065 Fe\n0.563972 0.661298 0.771980 Si\n0.710730 0.834980 0.474446 Si\n0.789270 0.834980 0.974446 Si\n0.936028 0.161298 0.228020 Si\n0.063972 0.338702 0.728020 Si\n0.436028 0.838702 0.271980 Si\n0.210730 0.665020 0.474446 Si\n0.710730 0.334980 0.025554 Si\n0.789270 0.334980 0.525554 Si\n0.936028 0.661298 0.271980 Si\n0.436028 0.338702 0.228020 Si\n0.563972 0.161298 0.728020 Si\n0.289270 0.165020 0.525554 Si\n0.063972 0.838702 0.771980 Si\n0.289270 0.665020 0.974446 Si\n0.210730 0.165020 0.025554 Si\n0.930537 0.503539 0.311234 O\n0.300619 0.017329 0.065891 O\n0.069463 0.496461 0.688766 O\n0.710828 0.337769 0.937383 O\n0.210828 0.162231 0.937383 O\n0.917557 0.206521 0.051564 O\n0.944837 0.661912 0.184147 O\n0.055163 0.838088 0.684147 O\n0.710828 0.837769 0.562617 O\n0.944837 0.161912 0.315853 O\n0.430537 0.496461 0.188766 O\n0.789172 0.337769 0.437383 O\n0.699381 0.982671 0.934109 O\n0.444837 0.838088 0.184147 O\n0.569463 0.003539 0.688766 O\n0.300619 0.517329 0.434109 O\n0.430537 0.996461 0.311234 O\n0.167284 0.766037 0.301977 O\n0.332716 0.766037 0.801977 O\n0.582443 0.706521 0.948436 O\n0.789172 0.837769 0.062617 O\n0.555163 0.661912 0.684147 O\n0.800619 0.482671 0.065891 O\n0.167284 0.266037 0.198023 O\n0.289172 0.162231 0.437383 O\n0.555163 0.161912 0.815853 O\n0.699381 0.482671 0.565891 O\n0.210828 0.662231 0.562617 O\n0.199381 0.517329 0.934109 O\n0.667284 0.733963 0.301977 O\n0.069463 0.996461 0.811234 O\n0.832716 0.733963 0.801977 O\n0.832716 0.233963 0.698023 O\n0.800619 0.982671 0.434109 O\n0.289172 0.662231 0.062617 O\n0.199381 0.017329 0.565891 O\n0.332716 0.266037 0.698023 O\n0.082443 0.793479 0.948436 O\n0.417557 0.793479 0.448436 O\n0.667284 0.233963 0.198023 O\n0.417557 0.293479 0.051564 O\n0.582443 0.206521 0.551564 O\n0.082443 0.293479 0.551564 O\n0.444837 0.338088 0.315853 O\n0.569463 0.503539 0.811234 O\n0.917557 0.706521 0.448436 O\n0.055163 0.338088 0.815853 O\n0.930537 0.003539 0.188766 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si-Zn",
"density": 4.010862672473446,
"density_atomic": 0.08833975537764041,
"volume": 905.594538472638,
"volume_molar": 6.817022227711827,
"formula_full": "Zn8 Fe8 Si16 O48",
"formula_reduced": "ZnFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -610.22658378,
"energy_per_atom": -7.62783229725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.20258378,
"band_gap": 3.0196,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0001182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.891000Z",
"spacegroup": 61
}
]
}