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=band_gap&page=10194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=10192",
"results": [
{
"id": "mp-774362",
"created_at": "2022-09-04T14:48:30.299854Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.184913 0.000000 0.000000\n0.000000 8.267843 0.000000\n0.000000 0.013279 14.337655\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707105 0.009065 Li\n0.500000 0.659392 0.641691 Li\n0.500000 0.632594 0.348833 Li\n0.500000 0.207319 0.507781 Li\n0.500000 0.159683 0.142296 Li\n0.500000 0.133129 0.849385 Li\n0.000000 0.866295 0.493644 Mn\n0.000000 0.826289 0.185782 Mn\n0.000000 0.808636 0.820455 Mn\n0.000000 0.365203 0.994324 Mn\n0.000000 0.326075 0.685803 Mn\n0.000000 0.312846 0.320773 Fe\n0.500000 0.002137 0.332975 B\n0.000000 0.999970 0.000101 B\n0.500000 0.000072 0.666556 B\n0.500000 0.499909 0.833362 B\n0.000000 0.498493 0.499787 B\n0.500000 0.498888 0.167698 B\n0.500000 0.989714 0.569855 O\n0.500000 0.985901 0.236215 O\n0.500000 0.863270 0.388759 O\n0.500000 0.859954 0.720162 O\n0.000000 0.845226 0.039015 O\n0.500000 0.652180 0.874831 O\n0.500000 0.650021 0.209901 O\n0.000000 0.635329 0.556469 O\n0.000000 0.514638 0.402535 O\n0.500000 0.487772 0.070903 O\n0.500000 0.486129 0.736521 O\n0.500000 0.361598 0.888835 O\n0.500000 0.359540 0.222205 O\n0.000000 0.344828 0.539325 O\n0.500000 0.154975 0.373190 O\n0.500000 0.150349 0.709755 O\n0.000000 0.135600 0.057888 O\n0.000000 0.018941 0.903327 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1889007484736633,
"density_atomic": 0.0953530480361884,
"volume": 377.5443023733995,
"volume_molar": 6.3156248111905935,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.41467204,
"energy_per_atom": -7.900407556666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.45267204,
"band_gap": 2.6042,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0535113,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.011000Z",
"spacegroup": 6
},
{
"id": "mp-1201812",
"created_at": "2022-09-04T14:47:25.521229Z",
"structure_string": "Ag8 H32 C8 S8 N16 Cl8\n1.0\n7.504746 0.000000 0.000000\n0.000000 8.603257 0.000000\n0.000000 0.000000 16.940594\nAg H C S N Cl\n8 32 8 8 16 8\ndirect\n0.339970 0.330039 0.207270 Ag\n0.160030 0.830039 0.792730 Ag\n0.839970 0.669961 0.292730 Ag\n0.660030 0.169961 0.707270 Ag\n0.660030 0.669961 0.792730 Ag\n0.839970 0.169961 0.207270 Ag\n0.160030 0.330039 0.707270 Ag\n0.339970 0.830039 0.292730 Ag\n0.609162 0.148018 0.453452 H\n0.890838 0.648018 0.546548 H\n0.109162 0.851982 0.046548 H\n0.390838 0.351982 0.953452 H\n0.390838 0.851982 0.546548 H\n0.109162 0.351982 0.453452 H\n0.890838 0.148018 0.953452 H\n0.609162 0.648018 0.046548 H\n0.646830 0.098665 0.354717 H\n0.853170 0.598665 0.645283 H\n0.146830 0.901335 0.145283 H\n0.353170 0.401335 0.854717 H\n0.353170 0.901335 0.645283 H\n0.146830 0.401335 0.354717 H\n0.853170 0.098665 0.854717 H\n0.646830 0.598665 0.145283 H\n0.633228 0.393980 0.495059 H\n0.866772 0.893980 0.504941 H\n0.133228 0.606020 0.004941 H\n0.366772 0.106020 0.995059 H\n0.366772 0.606020 0.504941 H\n0.133228 0.106020 0.495059 H\n0.866772 0.393980 0.995059 H\n0.633228 0.893980 0.004941 H\n0.660139 0.549266 0.427194 H\n0.839861 0.049266 0.572806 H\n0.160139 0.450734 0.072806 H\n0.339861 0.950734 0.927194 H\n0.339861 0.450734 0.572806 H\n0.160139 0.950734 0.427194 H\n0.839861 0.549266 0.927194 H\n0.660139 0.049266 0.072806 H\n0.668333 0.329819 0.380709 C\n0.831667 0.829819 0.619291 C\n0.168333 0.670181 0.119291 C\n0.331667 0.170181 0.880709 C\n0.331667 0.670181 0.619291 C\n0.168333 0.170181 0.380709 C\n0.831667 0.329819 0.880709 C\n0.668333 0.829819 0.119291 C\n0.704154 0.390787 0.284252 S\n0.795846 0.890787 0.715748 S\n0.204154 0.609213 0.215748 S\n0.295846 0.109213 0.784252 S\n0.295846 0.609213 0.715748 S\n0.204154 0.109213 0.284252 S\n0.795846 0.390787 0.784252 S\n0.704154 0.890787 0.215748 S\n0.652738 0.179356 0.398344 N\n0.847262 0.679356 0.601656 N\n0.152738 0.820644 0.101656 N\n0.347262 0.320644 0.898344 N\n0.347262 0.820644 0.601656 N\n0.152738 0.320644 0.398344 N\n0.847262 0.179356 0.898344 N\n0.652738 0.679356 0.101656 N\n0.653993 0.432741 0.438733 N\n0.846007 0.932741 0.561267 N\n0.153993 0.567259 0.061267 N\n0.346007 0.067259 0.938733 N\n0.346007 0.567259 0.561267 N\n0.153993 0.067259 0.438733 N\n0.846007 0.432741 0.938733 N\n0.653993 0.932741 0.061267 N\n0.526835 0.301275 0.081624 Cl\n0.973165 0.801275 0.918376 Cl\n0.026835 0.698725 0.418376 Cl\n0.473165 0.198725 0.581624 Cl\n0.473165 0.698725 0.918376 Cl\n0.026835 0.198725 0.081624 Cl\n0.973165 0.301275 0.581624 Cl\n0.526835 0.801275 0.418376 Cl\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ag",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "Ag-C-Cl-H-N-S",
"density": 2.6652099577724595,
"density_atomic": 0.07314126346702195,
"volume": 1093.7738317313938,
"volume_molar": 8.23357496786376,
"formula_full": "Ag8 H32 C8 S8 N16 Cl8",
"formula_reduced": "AgH4CSN2Cl",
"formula_anonymous": "ABCDE2F4",
"energy": -425.24353189,
"energy_per_atom": -5.3155441486249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -410.53153189,
"band_gap": 2.6044,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.337000Z",
"spacegroup": 61
},
{
"id": "mp-764769",
"created_at": "2022-09-04T14:42:47.162804Z",
"structure_string": "Li8 V2 F14\n1.0\n4.363758 6.335761 0.000000\n-4.363758 6.335761 0.000000\n0.000000 1.218088 5.407152\nLi V F\n8 2 14\ndirect\n0.943095 0.744925 0.334849 Li\n0.744925 0.943095 0.834849 Li\n0.694319 0.573572 0.764192 Li\n0.573572 0.694319 0.264192 Li\n0.426428 0.305681 0.735808 Li\n0.305681 0.426428 0.235808 Li\n0.255075 0.056905 0.165151 Li\n0.056905 0.255075 0.665151 Li\n0.771006 0.228994 0.250000 V\n0.228994 0.771006 0.750000 V\n0.995773 0.805014 0.644141 F\n0.805014 0.995773 0.144141 F\n0.850179 0.334385 0.906993 F\n0.779512 0.615784 0.433916 F\n0.615784 0.779512 0.933916 F\n0.665615 0.149821 0.593007 F\n0.552736 0.447264 0.250000 F\n0.447264 0.552736 0.750000 F\n0.334385 0.850179 0.406993 F\n0.384216 0.220488 0.066084 F\n0.220488 0.384216 0.566084 F\n0.149821 0.665615 0.093007 F\n0.194986 0.004227 0.855859 F\n0.004227 0.194986 0.355859 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.351420420916102,
"density_atomic": 0.0802699927237471,
"volume": 298.99093279598407,
"volume_molar": 7.502356180254651,
"formula_full": "Li8 V2 F14",
"formula_reduced": "Li4VF7",
"formula_anonymous": "AB4C7",
"energy": -135.33294003,
"energy_per_atom": -5.63887250125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.46494003,
"band_gap": 2.6044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.276000Z",
"spacegroup": 15
},
{
"id": "mp-778476",
"created_at": "2022-09-04T14:48:07.760103Z",
"structure_string": "Li6 Mn5 Fe1 B6 O18\n1.0\n3.183740 0.000000 0.000000\n0.000000 8.271553 0.000000\n0.000000 0.024794 14.330252\nLi Mn Fe B O\n6 5 1 6 18\ndirect\n0.500000 0.707370 0.990367 Li\n0.500000 0.659393 0.358208 Li\n0.500000 0.633545 0.651025 Li\n0.500000 0.207072 0.491772 Li\n0.500000 0.158532 0.857313 Li\n0.500000 0.132864 0.150432 Li\n0.000000 0.865016 0.506274 Mn\n0.000000 0.808005 0.179970 Mn\n0.000000 0.365924 0.005582 Mn\n0.000000 0.326403 0.314695 Mn\n0.000000 0.308410 0.679793 Mn\n0.000000 0.824734 0.816728 Fe\n0.500000 0.998293 0.667763 B\n0.000000 0.000437 0.999003 B\n0.500000 0.999980 0.333370 B\n0.500000 0.500070 0.166475 B\n0.000000 0.500039 0.500109 B\n0.500000 0.502173 0.833256 B\n0.500000 0.989454 0.430019 O\n0.500000 0.981845 0.764304 O\n0.500000 0.861364 0.611131 O\n0.500000 0.860127 0.279710 O\n0.000000 0.846597 0.958400 O\n0.500000 0.652580 0.124908 O\n0.500000 0.653621 0.790875 O\n0.000000 0.635779 0.442195 O\n0.000000 0.518817 0.596786 O\n0.500000 0.490078 0.929975 O\n0.500000 0.486201 0.263324 O\n0.500000 0.361831 0.111171 O\n0.500000 0.362592 0.779446 O\n0.000000 0.345422 0.461192 O\n0.500000 0.151416 0.626587 O\n0.500000 0.150369 0.290039 O\n0.000000 0.136738 0.942044 O\n0.000000 0.016908 0.095763 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.190292072632542,
"density_atomic": 0.09539465077325036,
"volume": 377.37965083147793,
"volume_molar": 6.312870492407808,
"formula_full": "Li6 Mn5 Fe1 B6 O18",
"formula_reduced": "Li6Mn5Fe(BO3)6",
"formula_anonymous": "AB5C6D6E18",
"energy": -284.41528035,
"energy_per_atom": -7.900424454166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.45328035,
"band_gap": 2.6044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0533031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.639000Z",
"spacegroup": 6
},
{
"id": "mp-728493",
"created_at": "2022-09-04T14:39:47.826310Z",
"structure_string": "Rb4 V4 H16 O8 F16\n1.0\n-0.000439 -0.001672 6.489086\n6.014124 -0.029683 -3.244950\n1.655945 15.371319 -0.004089\nRb V H O F\n4 4 16 8 16\ndirect\n0.403447 0.249738 0.374973 Rb\n0.903440 0.249910 0.874918 Rb\n0.096848 0.750154 0.125035 Rb\n0.596643 0.750232 0.625087 Rb\n0.249762 0.999893 0.750008 V\n0.999992 0.500185 0.500018 V\n0.750163 0.000310 0.249796 V\n0.499713 0.499626 0.000155 V\n0.812923 0.053300 0.421013 H\n0.312668 0.052825 0.921295 H\n0.009701 0.446987 0.328766 H\n0.509415 0.446572 0.829040 H\n0.687253 0.946846 0.078682 H\n0.187109 0.947019 0.578857 H\n0.490603 0.553283 0.171212 H\n0.990267 0.553217 0.671127 H\n0.820505 0.824920 0.406322 H\n0.320419 0.824585 0.906669 H\n0.245805 0.675125 0.343364 H\n0.745491 0.674877 0.843707 H\n0.679689 0.175203 0.093180 H\n0.179468 0.175282 0.593450 H\n0.254451 0.324975 0.156804 H\n0.754231 0.324991 0.656552 H\n0.855838 0.976136 0.377794 O\n0.355747 0.975760 0.878039 O\n0.129921 0.524073 0.372031 O\n0.629619 0.523725 0.872257 O\n0.644306 0.024100 0.121836 O\n0.144174 0.024206 0.622047 O\n0.370168 0.475996 0.128087 O\n0.870043 0.476001 0.627917 O\n0.824725 0.308552 0.261508 F\n0.324259 0.308073 0.761968 F\n0.766632 0.191757 0.488257 F\n0.266239 0.191239 0.988529 F\n0.676182 0.692189 0.238051 F\n0.175583 0.691667 0.738218 F\n0.733587 0.807964 0.011754 F\n0.233809 0.808649 0.511643 F\n0.775652 0.599046 0.459197 F\n0.275163 0.598552 0.959441 F\n0.426489 0.900855 0.290354 F\n0.926289 0.900485 0.790589 F\n0.724315 0.401166 0.040804 F\n0.224535 0.401352 0.540718 F\n0.073381 0.099189 0.209376 F\n0.573340 0.099214 0.709556 F\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Rb",
"V",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Rb-V",
"density": 2.7493540733447146,
"density_atomic": 0.07997471700351153,
"volume": 600.1896824204132,
"volume_molar": 7.530055729657137,
"formula_full": "Rb4 V4 H16 O8 F16",
"formula_reduced": "RbVH4(OF2)2",
"formula_anonymous": "ABC2D4E4",
"energy": -273.23842080000003,
"energy_per_atom": -5.692467100000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.55042080000004,
"band_gap": 2.6044,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0008464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.667000Z",
"spacegroup": 15
},
{
"id": "mp-1020636",
"created_at": "2022-09-04T14:44:00.025308Z",
"structure_string": "Zn16 Si8 O32\n1.0\n6.188389 0.000000 0.000000\n0.000000 9.840289 0.000000\n0.000000 0.000000 11.035856\nZn Si O\n16 8 32\ndirect\n0.846136 0.418829 0.062801 Zn\n0.153864 0.081171 0.562801 Zn\n0.653864 0.918829 0.937199 Zn\n0.346136 0.581171 0.437199 Zn\n0.153864 0.581171 0.937199 Zn\n0.846136 0.918829 0.437199 Zn\n0.346136 0.081171 0.062801 Zn\n0.653864 0.418829 0.562801 Zn\n0.558591 0.684052 0.160478 Zn\n0.441409 0.815948 0.660478 Zn\n0.941409 0.184052 0.839522 Zn\n0.058591 0.315948 0.339522 Zn\n0.441409 0.315948 0.839522 Zn\n0.558591 0.184052 0.339522 Zn\n0.058591 0.815948 0.160478 Zn\n0.941409 0.684052 0.660478 Zn\n0.137191 0.880023 0.876348 Si\n0.862809 0.619977 0.376348 Si\n0.362809 0.380023 0.123652 Si\n0.637191 0.119977 0.623652 Si\n0.862809 0.119977 0.123652 Si\n0.137191 0.380023 0.623652 Si\n0.637191 0.619977 0.876348 Si\n0.362809 0.880023 0.376348 Si\n0.166159 0.785965 0.751784 O\n0.833841 0.714035 0.251784 O\n0.333841 0.285965 0.248216 O\n0.666159 0.214035 0.748216 O\n0.833841 0.214035 0.248216 O\n0.166159 0.285965 0.748216 O\n0.666159 0.714035 0.751784 O\n0.333841 0.785965 0.251784 O\n0.350756 0.975785 0.900552 O\n0.649244 0.524215 0.400552 O\n0.149244 0.475785 0.099448 O\n0.850756 0.024215 0.599448 O\n0.649244 0.024215 0.099448 O\n0.350756 0.475785 0.599448 O\n0.850756 0.524215 0.900552 O\n0.149244 0.975785 0.400552 O\n0.098285 0.769857 0.987462 O\n0.901715 0.730143 0.487462 O\n0.401715 0.269857 0.012538 O\n0.598285 0.230143 0.512538 O\n0.901715 0.230143 0.012538 O\n0.098285 0.269857 0.512538 O\n0.598285 0.730143 0.987462 O\n0.401715 0.769857 0.487462 O\n0.925535 0.981074 0.866087 O\n0.074465 0.518926 0.366087 O\n0.574465 0.481074 0.133913 O\n0.425535 0.018926 0.633913 O\n0.074465 0.018926 0.133913 O\n0.925535 0.481074 0.633913 O\n0.425535 0.518926 0.866087 O\n0.574465 0.981074 0.366087 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"Si",
"O"
],
"chemical_system": "O-Si-Zn",
"density": 4.406155421033805,
"density_atomic": 0.08332907157277678,
"volume": 672.0343685947768,
"volume_molar": 7.226938505777623,
"formula_full": "Zn16 Si8 O32",
"formula_reduced": "Zn2SiO4",
"formula_anonymous": "AB2C4",
"energy": -356.04508154,
"energy_per_atom": -6.357947884642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.06108154,
"band_gap": 2.6045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.745000Z",
"spacegroup": 61
},
{
"id": "mp-557224",
"created_at": "2022-09-04T14:45:29.284481Z",
"structure_string": "Hg4 Se4 O12\n1.0\n10.376502 0.000000 0.000000\n0.000000 4.632233 0.000000\n0.000000 1.689026 7.306097\nHg Se O\n4 4 12\ndirect\n0.831713 0.893368 0.402491 Hg\n0.168287 0.106632 0.597509 Hg\n0.331713 0.106632 0.097509 Hg\n0.668287 0.893368 0.902491 Hg\n0.417647 0.672599 0.677406 Se\n0.082353 0.672599 0.177406 Se\n0.917647 0.327401 0.822594 Se\n0.582353 0.327401 0.322594 Se\n0.528288 0.174420 0.138772 O\n0.718428 0.493691 0.226492 O\n0.281572 0.506309 0.773508 O\n0.355055 0.990536 0.528403 O\n0.028288 0.825580 0.361228 O\n0.144945 0.990536 0.028403 O\n0.644945 0.009464 0.471597 O\n0.971712 0.174420 0.638772 O\n0.471712 0.825580 0.861228 O\n0.218428 0.506309 0.273508 O\n0.855055 0.009464 0.971597 O\n0.781572 0.493691 0.726492 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Hg",
"Se",
"O"
],
"chemical_system": "Hg-O-Se",
"density": 6.1952309626266215,
"density_atomic": 0.05695124093269457,
"volume": 351.1775981077596,
"volume_molar": 10.574204637818191,
"formula_full": "Hg4 Se4 O12",
"formula_reduced": "HgSeO3",
"formula_anonymous": "ABC3",
"energy": -95.55343702,
"energy_per_atom": -4.777671851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.30943702000002,
"band_gap": 2.6045,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.215000Z",
"spacegroup": 14
},
{
"id": "mp-1197996",
"created_at": "2022-09-04T14:48:10.929935Z",
"structure_string": "Sr10 Sb44 O76\n1.0\n12.216680 0.000000 0.000000\n0.000000 11.920117 0.000000\n0.000000 11.509583 16.630185\nSr Sb O\n10 44 76\ndirect\n0.681448 0.168614 0.666799 Sr\n0.818552 0.168614 0.166799 Sr\n0.318552 0.831386 0.333201 Sr\n0.181448 0.831386 0.833201 Sr\n0.349089 0.148264 0.669361 Sr\n0.150911 0.148264 0.169361 Sr\n0.650911 0.851736 0.330639 Sr\n0.849089 0.851736 0.830639 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.360731 0.464197 0.678917 Sb\n0.139269 0.464197 0.178917 Sb\n0.639269 0.535803 0.321083 Sb\n0.860731 0.535803 0.821083 Sb\n0.660299 0.490901 0.663666 Sb\n0.839701 0.490901 0.163666 Sb\n0.339701 0.509099 0.336334 Sb\n0.160299 0.509099 0.836334 Sb\n0.149698 0.145483 0.830257 Sb\n0.350302 0.145483 0.330257 Sb\n0.850302 0.854517 0.169743 Sb\n0.649698 0.854517 0.669743 Sb\n0.680586 0.850595 0.997374 Sb\n0.819414 0.850595 0.497374 Sb\n0.319414 0.149405 0.002626 Sb\n0.180586 0.149405 0.502626 Sb\n0.466250 0.491048 0.845024 Sb\n0.033750 0.491048 0.345024 Sb\n0.533750 0.508952 0.154976 Sb\n0.966250 0.508952 0.654976 Sb\n0.831026 0.179823 0.502826 Sb\n0.668974 0.179823 0.002826 Sb\n0.168974 0.820177 0.497174 Sb\n0.331026 0.820177 0.997174 Sb\n0.008315 0.835301 0.987588 Sb\n0.491685 0.835301 0.487588 Sb\n0.991685 0.164699 0.012412 Sb\n0.508315 0.164699 0.512412 Sb\n0.509114 0.185374 0.817416 Sb\n0.990886 0.185374 0.317416 Sb\n0.490886 0.814626 0.182584 Sb\n0.009114 0.814626 0.682584 Sb\n0.869903 0.198779 0.807063 Sb\n0.630097 0.198779 0.307063 Sb\n0.130097 0.801221 0.192937 Sb\n0.369903 0.801221 0.692937 Sb\n0.034040 0.144294 0.655660 Sb\n0.465960 0.144294 0.155660 Sb\n0.965960 0.855706 0.344340 Sb\n0.534040 0.855706 0.844340 Sb\n0.802591 0.507574 0.494832 Sb\n0.697409 0.507574 0.994832 Sb\n0.197409 0.492426 0.505168 Sb\n0.302591 0.492426 0.005168 Sb\n0.018810 0.940093 0.723108 O\n0.481190 0.940093 0.223108 O\n0.981190 0.059907 0.276892 O\n0.518810 0.059907 0.776892 O\n0.683005 0.461367 0.574756 O\n0.816995 0.461367 0.074756 O\n0.316995 0.538633 0.425244 O\n0.183005 0.538633 0.925244 O\n0.017350 0.292916 0.763834 O\n0.482650 0.292916 0.263834 O\n0.982650 0.707084 0.236166 O\n0.517350 0.707084 0.736166 O\n0.155510 0.100958 0.748994 O\n0.344490 0.100958 0.248994 O\n0.844490 0.899042 0.251006 O\n0.655510 0.899042 0.751006 O\n0.851014 0.105737 0.753983 O\n0.648986 0.105737 0.253983 O\n0.148986 0.894263 0.246017 O\n0.351014 0.894263 0.746017 O\n0.629515 0.286712 0.738174 O\n0.870485 0.286712 0.238174 O\n0.370485 0.713288 0.261826 O\n0.129515 0.713288 0.761826 O\n0.496380 0.528048 0.614964 O\n0.003620 0.528048 0.114964 O\n0.503620 0.471952 0.385036 O\n0.996380 0.471952 0.885036 O\n0.330867 0.605206 0.799576 O\n0.169133 0.605206 0.299576 O\n0.669133 0.394794 0.200424 O\n0.830867 0.394794 0.700424 O\n0.014234 0.760561 0.923369 O\n0.485766 0.760561 0.423369 O\n0.985766 0.239439 0.076631 O\n0.514234 0.239439 0.576631 O\n0.380810 0.260456 0.742317 O\n0.119190 0.260456 0.242317 O\n0.619190 0.739544 0.257683 O\n0.880810 0.739544 0.757683 O\n0.471962 0.419477 0.777608 O\n0.028038 0.419477 0.277608 O\n0.528038 0.580523 0.222392 O\n0.971962 0.580523 0.722392 O\n0.974659 0.127052 0.555719 O\n0.525341 0.127052 0.055719 O\n0.025341 0.872948 0.444281 O\n0.474659 0.872948 0.944281 O\n0.692565 0.582050 0.408416 O\n0.807435 0.582050 0.908416 O\n0.307435 0.417950 0.591584 O\n0.192565 0.417950 0.091584 O\n0.676857 0.850393 0.898892 O\n0.823143 0.850393 0.398892 O\n0.323143 0.149607 0.101108 O\n0.176857 0.149607 0.601108 O\n0.010718 0.036968 0.889214 O\n0.489282 0.036968 0.389214 O\n0.989282 0.963032 0.110786 O\n0.510718 0.963032 0.610786 O\n0.793463 0.313460 0.530296 O\n0.706537 0.313460 0.030296 O\n0.206537 0.686540 0.469704 O\n0.293463 0.686540 0.969704 O\n0.653426 0.655038 0.077110 O\n0.846574 0.655038 0.577110 O\n0.346574 0.344962 0.922890 O\n0.153426 0.344962 0.422890 O\n0.733601 0.052397 0.592449 O\n0.766399 0.052397 0.092449 O\n0.266399 0.947603 0.407551 O\n0.233601 0.947603 0.907551 O\n0.844652 0.829355 0.993285 O\n0.655348 0.829355 0.493285 O\n0.155348 0.170645 0.006715 O\n0.344652 0.170645 0.506715 O\n",
"nsites": 130,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr",
"density": 5.108000468019755,
"density_atomic": 0.05368000596186631,
"volume": 2421.758300331609,
"volume_molar": 11.218591824073311,
"formula_full": "Sr10 Sb44 O76",
"formula_reduced": "Sr5(Sb11O19)2",
"formula_anonymous": "A5B22C38",
"energy": -840.39117945,
"energy_per_atom": -6.464547534230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.17917945,
"band_gap": 2.6046,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011093,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.925000Z",
"spacegroup": 14
},
{
"id": "mp-849757",
"created_at": "2022-09-04T14:47:57.329428Z",
"structure_string": "Li4 Mn4 Si16 O40\n1.0\n7.296337 0.000000 0.000000\n0.000000 7.296337 0.000000\n0.000000 0.000000 14.992064\nLi Mn Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.575482 Mn\n0.500000 0.000000 0.075482 Mn\n0.000000 0.500000 0.424518 Mn\n0.000000 0.500000 0.924518 Mn\n0.247173 0.828603 0.355306 Si\n0.247173 0.171397 0.855306 Si\n0.328603 0.747173 0.855306 Si\n0.328603 0.252827 0.355306 Si\n0.671397 0.252827 0.855306 Si\n0.671397 0.747173 0.355306 Si\n0.752827 0.828603 0.855306 Si\n0.752827 0.171397 0.355306 Si\n0.747173 0.671397 0.144694 Si\n0.747173 0.328603 0.644694 Si\n0.828603 0.247173 0.144694 Si\n0.828603 0.752827 0.644694 Si\n0.171397 0.752827 0.144694 Si\n0.171397 0.247173 0.644694 Si\n0.252827 0.671397 0.644694 Si\n0.252827 0.328603 0.144694 Si\n0.247640 0.048565 0.377241 O\n0.247640 0.951435 0.877241 O\n0.253982 0.909786 0.080040 O\n0.253982 0.090214 0.580040 O\n0.296521 0.296521 0.250000 O\n0.296521 0.703479 0.750000 O\n0.409786 0.753982 0.580040 O\n0.409786 0.246018 0.080040 O\n0.451435 0.747640 0.377241 O\n0.451435 0.252360 0.877241 O\n0.548565 0.252360 0.377241 O\n0.548565 0.747640 0.877241 O\n0.590214 0.753982 0.080040 O\n0.590214 0.246018 0.580040 O\n0.703479 0.296521 0.750000 O\n0.703479 0.703479 0.250000 O\n0.746018 0.090214 0.080040 O\n0.746018 0.909786 0.580040 O\n0.752360 0.951435 0.377241 O\n0.752360 0.048565 0.877241 O\n0.747640 0.548565 0.622759 O\n0.747640 0.451435 0.122759 O\n0.753982 0.590214 0.419960 O\n0.753982 0.409786 0.919960 O\n0.796521 0.203479 0.250000 O\n0.796521 0.796521 0.750000 O\n0.909786 0.253982 0.419960 O\n0.909786 0.746018 0.919960 O\n0.951435 0.752360 0.122759 O\n0.951435 0.247640 0.622759 O\n0.048565 0.247640 0.122759 O\n0.048565 0.752360 0.622759 O\n0.090214 0.746018 0.419960 O\n0.090214 0.253982 0.919960 O\n0.203479 0.796521 0.250000 O\n0.203479 0.203479 0.750000 O\n0.246018 0.409786 0.419960 O\n0.246018 0.590214 0.919960 O\n0.252360 0.548565 0.122759 O\n0.252360 0.451435 0.622759 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7814028022610917,
"density_atomic": 0.0801878883280706,
"volume": 798.1255191327459,
"volume_molar": 7.510037844321046,
"formula_full": "Li4 Mn4 Si16 O40",
"formula_reduced": "LiMn(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -517.21007402,
"energy_per_atom": -8.0814074065625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -483.05807402,
"band_gap": 2.6047,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1010544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.831000Z",
"spacegroup": 130
},
{
"id": "mp-29491",
"created_at": "2022-09-04T14:44:06.156665Z",
"structure_string": "H4 S32 N4\n1.0\n8.518027 0.000000 0.000000\n0.000000 9.128188 0.000000\n0.000000 0.000000 13.762013\nH S N\n4 32 4\ndirect\n0.201266 0.459442 0.033594 H\n0.798734 0.959442 0.966406 H\n0.798734 0.459442 0.533594 H\n0.201266 0.959442 0.466406 H\n0.203858 0.111440 0.599350 S\n0.796142 0.611440 0.400650 S\n0.796142 0.111440 0.099350 S\n0.203858 0.611440 0.900650 S\n0.335351 0.292514 0.559349 S\n0.664649 0.792514 0.440651 S\n0.664649 0.292514 0.059349 S\n0.335351 0.792514 0.940651 S\n0.544255 0.214102 0.500632 S\n0.455745 0.714102 0.499368 S\n0.455745 0.214102 0.000632 S\n0.544255 0.714102 0.999368 S\n0.541572 0.252430 0.352745 S\n0.458428 0.752430 0.647255 S\n0.458428 0.252430 0.852745 S\n0.541572 0.752430 0.147255 S\n0.406074 0.089676 0.288728 S\n0.593926 0.589676 0.711272 S\n0.593926 0.089676 0.788728 S\n0.406074 0.589676 0.211272 S\n0.203791 0.186013 0.234249 S\n0.796208 0.686013 0.765751 S\n0.796208 0.186013 0.734249 S\n0.203791 0.686013 0.265751 S\n0.074943 0.266714 0.349684 S\n0.925057 0.766714 0.650316 S\n0.925057 0.266714 0.849684 S\n0.074943 0.766714 0.150316 S\n0.981112 0.095315 0.428472 S\n0.018888 0.595315 0.571528 S\n0.018888 0.095315 0.928472 S\n0.981112 0.595315 0.071528 S\n0.125718 0.529554 0.999243 N\n0.874282 0.029554 0.000757 N\n0.874282 0.529554 0.499243 N\n0.125718 0.029554 0.500757 N\n",
"nsites": 40,
"nelements": 3,
"elements": [
"H",
"S",
"N"
],
"chemical_system": "H-N-S",
"density": 1.6855000804453235,
"density_atomic": 0.03738130331710457,
"volume": 1070.0536484959098,
"volume_molar": 16.110034229984826,
"formula_full": "H4 S32 N4",
"formula_reduced": "HS8N",
"formula_anonymous": "ABC8",
"energy": -178.13567762999998,
"energy_per_atom": -4.4533919407499996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.69167762999996,
"band_gap": 2.6047,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.522000Z",
"spacegroup": 29
},
{
"id": "mp-570548",
"created_at": "2022-09-04T14:39:18.629348Z",
"structure_string": "Na4 Pr16 I28 N8\n1.0\n11.237187 0.000000 0.000000\n0.000000 12.196213 0.000000\n0.000000 0.000000 14.515256\nNa Pr I N\n4 16 28 8\ndirect\n0.950212 0.754528 0.096818 Na\n0.450212 0.254528 0.403182 Na\n0.549788 0.754528 0.596818 Na\n0.049788 0.254528 0.903182 Na\n0.896163 0.557202 0.587139 Pr\n0.416837 0.820889 0.101393 Pr\n0.876352 0.080121 0.582242 Pr\n0.623648 0.080121 0.082242 Pr\n0.916837 0.320889 0.398607 Pr\n0.083163 0.820889 0.601393 Pr\n0.122975 0.314151 0.584790 Pr\n0.376352 0.580121 0.917758 Pr\n0.583163 0.320889 0.898607 Pr\n0.377025 0.314151 0.084790 Pr\n0.103837 0.057202 0.412861 Pr\n0.877025 0.814151 0.415210 Pr\n0.396163 0.057202 0.912861 Pr\n0.603837 0.557202 0.087139 Pr\n0.622975 0.814151 0.915210 Pr\n0.123648 0.580121 0.417758 Pr\n0.189616 0.788498 0.977592 I\n0.188311 0.292873 0.295511 I\n0.870869 0.093051 0.274645 I\n0.593948 0.330840 0.230734 I\n0.433871 0.034791 0.246031 I\n0.180730 0.113052 0.046595 I\n0.129131 0.593051 0.725355 I\n0.093948 0.830840 0.269266 I\n0.652066 0.958257 0.484530 I\n0.347934 0.458257 0.515470 I\n0.310384 0.788498 0.477592 I\n0.629131 0.093051 0.774645 I\n0.810384 0.288498 0.022408 I\n0.680730 0.613052 0.453405 I\n0.406052 0.830840 0.769266 I\n0.566129 0.534791 0.753969 I\n0.370869 0.593051 0.225355 I\n0.688311 0.792873 0.204489 I\n0.906052 0.330840 0.730734 I\n0.689616 0.288498 0.522408 I\n0.311689 0.292873 0.795511 I\n0.319270 0.113052 0.546595 I\n0.152066 0.458257 0.015470 I\n0.847934 0.958257 0.984530 I\n0.933871 0.534791 0.253969 I\n0.819270 0.613052 0.953405 I\n0.066129 0.034791 0.746031 I\n0.811689 0.792873 0.704489 I\n0.984688 0.943452 0.503115 N\n0.494522 0.192626 0.996755 N\n0.515312 0.943452 0.003115 N\n0.484688 0.443452 0.996885 N\n0.015312 0.443452 0.496885 N\n0.505478 0.692626 0.003245 N\n0.005478 0.192626 0.496755 N\n0.994522 0.692626 0.503245 N\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Pr",
"I",
"N"
],
"chemical_system": "I-N-Na-Pr",
"density": 5.018231183097375,
"density_atomic": 0.02815015034751127,
"volume": 1989.3321814869423,
"volume_molar": 21.392925741628986,
"formula_full": "Na4 Pr16 I28 N8",
"formula_reduced": "NaPr4I7N2",
"formula_anonymous": "AB2C4D7",
"energy": -287.05709545,
"energy_per_atom": -5.126019561607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.55709545,
"band_gap": 2.6048,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.430000Z",
"spacegroup": 33
},
{
"id": "mp-29402",
"created_at": "2022-09-04T14:41:23.343614Z",
"structure_string": "K4 Ga4 I16\n1.0\n8.211444 0.000000 0.000000\n0.000000 8.569040 0.000000\n0.000000 1.409523 16.580250\nK Ga I\n4 4 16\ndirect\n0.502850 0.257312 0.639867 K\n0.002850 0.742688 0.860133 K\n0.497150 0.742688 0.360133 K\n0.997150 0.257312 0.139867 K\n0.358232 0.244100 0.360936 Ga\n0.858232 0.755900 0.139064 Ga\n0.641768 0.755900 0.639064 Ga\n0.141768 0.244100 0.860936 Ga\n0.859480 0.138969 0.908686 I\n0.359480 0.861031 0.591314 I\n0.140520 0.861031 0.091314 I\n0.640520 0.138969 0.408686 I\n0.389210 0.412836 0.224595 I\n0.889210 0.587164 0.275405 I\n0.610790 0.587164 0.775405 I\n0.110790 0.412836 0.724595 I\n0.655292 0.981116 0.159480 I\n0.155292 0.018884 0.340520 I\n0.344708 0.018884 0.840520 I\n0.844708 0.981116 0.659480 I\n0.242711 0.419501 0.467424 I\n0.742711 0.580499 0.032576 I\n0.757289 0.580499 0.532576 I\n0.257289 0.419501 0.967424 I\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Ga",
"I"
],
"chemical_system": "Ga-I-K",
"density": 3.509591282623461,
"density_atomic": 0.020571618489270565,
"volume": 1166.655895962564,
"volume_molar": 29.274025099876987,
"formula_full": "K4 Ga4 I16",
"formula_reduced": "KGaI4",
"formula_anonymous": "ABC4",
"energy": -68.10906349,
"energy_per_atom": -2.8378776454166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.04506348999999,
"band_gap": 2.605,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0153181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.623000Z",
"spacegroup": 14
}
]
}