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=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=54",
"results": [
{
"id": "mp-1212009",
"created_at": "2022-09-04T14:39:19.598065Z",
"structure_string": "K2 Zr12 Mn2 Cl28\n1.0\n6.620885 -7.343093 0.000000\n6.620885 7.343093 0.000000\n0.000000 0.000000 12.033954\nK Zr Mn Cl\n2 12 2 28\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.349251 0.349251 0.389685 Zr\n0.650749 0.650749 0.610315 Zr\n0.150749 0.150749 0.889685 Zr\n0.849251 0.849251 0.110315 Zr\n0.951976 0.191076 0.118227 Zr\n0.048024 0.808924 0.881773 Zr\n0.548024 0.308924 0.618227 Zr\n0.691076 0.451976 0.381773 Zr\n0.451976 0.691076 0.381773 Zr\n0.308924 0.548024 0.618227 Zr\n0.808924 0.048024 0.881773 Zr\n0.191076 0.951976 0.118227 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.117388 0.362872 0.007057 Cl\n0.882612 0.637128 0.992943 Cl\n0.382612 0.137128 0.507057 Cl\n0.862872 0.617388 0.492943 Cl\n0.617388 0.862872 0.492943 Cl\n0.137128 0.382612 0.507057 Cl\n0.637128 0.882612 0.992943 Cl\n0.362872 0.117388 0.007057 Cl\n0.749951 0.250049 0.000000 Cl\n0.250049 0.749951 0.000000 Cl\n0.750049 0.249951 0.500000 Cl\n0.249951 0.750049 0.500000 Cl\n0.899656 0.399656 0.250000 Cl\n0.100345 0.600345 0.750000 Cl\n0.600344 0.100345 0.750000 Cl\n0.399656 0.899656 0.250000 Cl\n0.155053 0.155053 0.259091 Cl\n0.844947 0.844947 0.740909 Cl\n0.344947 0.344947 0.759091 Cl\n0.655053 0.655053 0.240909 Cl\n0.291347 0.535670 0.252743 Cl\n0.708653 0.464330 0.747257 Cl\n0.208653 0.964330 0.752743 Cl\n0.035670 0.791347 0.247257 Cl\n0.791347 0.035670 0.247257 Cl\n0.964330 0.208653 0.752743 Cl\n0.464330 0.708653 0.747257 Cl\n0.535670 0.291347 0.252743 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Zr",
"Mn",
"Cl"
],
"chemical_system": "Cl-K-Mn-Zr",
"density": 3.229103497671395,
"density_atomic": 0.037602719981976264,
"volume": 1170.1281189523013,
"volume_molar": 16.01517327173814,
"formula_full": "K2 Zr12 Mn2 Cl28",
"formula_reduced": "KZr6MnCl14",
"formula_anonymous": "ABC6D14",
"energy": -264.90455959,
"energy_per_atom": -6.0205581725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.71255959,
"band_gap": 1.2413000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0062601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.808000Z",
"spacegroup": 64
},
{
"id": "mp-1211577",
"created_at": "2022-09-04T14:39:19.670099Z",
"structure_string": "K4 Sr8 Si16 O40 F4\n1.0\n8.609881 0.000000 0.000000\n0.000000 11.620046 0.000000\n0.000000 7.177393 10.867986\nK Sr Si O F\n4 8 16 40 4\ndirect\n0.216689 0.892312 0.074110 K\n0.783311 0.107688 0.925890 K\n0.716689 0.107688 0.425890 K\n0.283311 0.892312 0.574110 K\n0.783219 0.417438 0.040413 Sr\n0.216781 0.582562 0.959587 Sr\n0.283219 0.582562 0.459587 Sr\n0.716781 0.417438 0.540413 Sr\n0.980640 0.433257 0.278926 Sr\n0.019360 0.566743 0.721074 Sr\n0.480640 0.566743 0.221074 Sr\n0.519360 0.433257 0.778926 Sr\n0.533822 0.875595 0.243021 Si\n0.466178 0.124405 0.756979 Si\n0.033822 0.124405 0.256979 Si\n0.966178 0.875595 0.743021 Si\n0.974320 0.808725 0.414583 Si\n0.025680 0.191275 0.585417 Si\n0.474320 0.191275 0.085417 Si\n0.525680 0.808725 0.914583 Si\n0.840696 0.753405 0.230933 Si\n0.159304 0.246595 0.769067 Si\n0.340696 0.246595 0.269067 Si\n0.659304 0.753405 0.730933 Si\n0.875782 0.745060 0.004023 Si\n0.124218 0.254940 0.995977 Si\n0.375782 0.254940 0.495977 Si\n0.624218 0.745060 0.504023 Si\n0.958262 0.973718 0.360309 O\n0.041738 0.026282 0.639691 O\n0.458262 0.026282 0.139691 O\n0.541738 0.973718 0.860309 O\n0.378984 0.733633 0.002690 O\n0.621016 0.266367 0.997310 O\n0.878984 0.266367 0.497310 O\n0.121016 0.733633 0.502690 O\n0.815341 0.734378 0.498190 O\n0.184659 0.265622 0.501810 O\n0.315341 0.265622 0.001810 O\n0.684659 0.734378 0.998190 O\n0.916653 0.797457 0.096332 O\n0.083347 0.202543 0.903668 O\n0.416653 0.202543 0.403668 O\n0.583347 0.797457 0.596332 O\n0.781868 0.596517 0.310565 O\n0.218132 0.403483 0.689435 O\n0.281868 0.403483 0.189435 O\n0.718132 0.596517 0.810565 O\n0.956552 0.600586 0.046997 O\n0.043448 0.399414 0.953003 O\n0.456552 0.399414 0.453003 O\n0.543448 0.600586 0.546997 O\n0.706095 0.873088 0.188609 O\n0.293905 0.126912 0.811391 O\n0.206095 0.126912 0.311391 O\n0.793905 0.873088 0.688609 O\n0.977843 0.787570 0.299146 O\n0.022157 0.212430 0.700854 O\n0.477843 0.212430 0.200854 O\n0.522157 0.787570 0.799146 O\n0.562064 0.874759 0.369481 O\n0.437936 0.125241 0.630519 O\n0.062064 0.125241 0.130519 O\n0.937936 0.874759 0.869481 O\n0.424818 0.753336 0.263934 O\n0.575182 0.246664 0.736066 O\n0.924818 0.246664 0.236066 O\n0.075182 0.753336 0.763934 O\n0.683226 0.427096 0.211465 F\n0.316774 0.572904 0.788535 F\n0.183226 0.572904 0.288535 F\n0.816774 0.427096 0.711465 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"K",
"Sr",
"Si",
"O",
"F"
],
"chemical_system": "F-K-O-Si-Sr",
"density": 3.089047118238139,
"density_atomic": 0.06621836141879377,
"volume": 1087.3117132065627,
"volume_molar": 9.094366926287043,
"formula_full": "K4 Sr8 Si16 O40 F4",
"formula_reduced": "KSr2Si4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -551.14141437,
"energy_per_atom": -7.65474186625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.81341437,
"band_gap": 4.8589,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.652000Z",
"spacegroup": 14
},
{
"id": "mp-1212368",
"created_at": "2022-09-04T14:39:28.747328Z",
"structure_string": "Ho4 Be4 Ge2 O14\n1.0\n7.430035 0.000000 0.000000\n0.000000 7.430035 0.000000\n0.000000 0.000000 4.805607\nHo Be Ge O\n4 4 2 14\ndirect\n0.157701 0.342299 0.506675 Ho\n0.842299 0.657701 0.506675 Ho\n0.657701 0.157701 0.493325 Ho\n0.342299 0.842299 0.493325 Ho\n0.635174 0.864826 0.950732 Be\n0.364826 0.135174 0.950732 Be\n0.135174 0.635174 0.049268 Be\n0.864826 0.364826 0.049268 Be\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.000000 0.500000 0.188178 O\n0.500000 0.000000 0.811822 O\n0.641777 0.858223 0.281576 O\n0.358223 0.141777 0.281576 O\n0.141777 0.641777 0.718424 O\n0.858223 0.358223 0.718424 O\n0.081549 0.828570 0.219125 O\n0.918451 0.171430 0.219125 O\n0.171430 0.081549 0.780875 O\n0.418451 0.328570 0.780875 O\n0.828570 0.918451 0.780875 O\n0.581549 0.671430 0.780875 O\n0.328570 0.581549 0.219125 O\n0.671430 0.418451 0.219125 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ho",
"Be",
"Ge",
"O"
],
"chemical_system": "Be-Ge-Ho-O",
"density": 6.66631300750072,
"density_atomic": 0.09046514238026658,
"volume": 265.2955532763876,
"volume_molar": 6.656863186802021,
"formula_full": "Ho4 Be4 Ge2 O14",
"formula_reduced": "Ho2Be2GeO7",
"formula_anonymous": "AB2C2D7",
"energy": -190.76438264,
"energy_per_atom": -7.948515943333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.14638264,
"band_gap": 4.4313,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.012000Z",
"spacegroup": 113
},
{
"id": "mp-726331",
"created_at": "2022-09-04T14:39:19.622521Z",
"structure_string": "C4 S16 N16 Cl4 O8\n1.0\n6.606994 0.000000 0.000000\n0.000000 11.200080 0.000000\n0.000000 0.000000 15.801951\nC S N Cl O\n4 16 16 4 8\ndirect\n0.641789 0.789189 0.801553 C\n0.858211 0.210811 0.301553 C\n0.141789 0.710811 0.198447 C\n0.358211 0.289189 0.698447 C\n0.222252 0.435557 0.914256 S\n0.277748 0.564443 0.414256 S\n0.722252 0.064443 0.085744 S\n0.777748 0.935557 0.585744 S\n0.929008 0.293436 0.889150 S\n0.570992 0.706564 0.389150 S\n0.429008 0.206564 0.110850 S\n0.070992 0.793436 0.610850 S\n0.942647 0.498735 0.785308 S\n0.557353 0.501265 0.285308 S\n0.442647 0.001265 0.214692 S\n0.057353 0.998735 0.714692 S\n0.909697 0.440343 0.034103 S\n0.590303 0.559657 0.534103 S\n0.409697 0.059657 0.965897 S\n0.090303 0.940343 0.465897 S\n0.155743 0.516282 0.835265 N\n0.344257 0.483718 0.335265 N\n0.655743 0.983718 0.164735 N\n0.844257 0.016282 0.664735 N\n0.132299 0.475316 0.005922 N\n0.367701 0.524684 0.505922 N\n0.632299 0.024684 0.994078 N\n0.867701 0.975316 0.494078 N\n0.822674 0.334643 0.977823 N\n0.677326 0.665357 0.477823 N\n0.322674 0.165357 0.022177 N\n0.177326 0.834643 0.522177 N\n0.862889 0.363651 0.805483 N\n0.637111 0.636349 0.305483 N\n0.362889 0.136349 0.194517 N\n0.137111 0.863651 0.694517 N\n0.727337 0.590013 0.012987 Cl\n0.772663 0.409987 0.512987 Cl\n0.227337 0.909987 0.987013 Cl\n0.272663 0.090013 0.487013 Cl\n0.889642 0.419376 0.123482 O\n0.610358 0.580624 0.623482 O\n0.389642 0.080624 0.876518 O\n0.110358 0.919376 0.376518 O\n0.577781 0.707034 0.835111 O\n0.922219 0.292966 0.335111 O\n0.077781 0.792966 0.164889 O\n0.422219 0.207034 0.664889 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-S",
"density": 1.4981822815521437,
"density_atomic": 0.04104927483832349,
"volume": 1169.3263812589287,
"volume_molar": 14.670516796505614,
"formula_full": "C4 S16 N16 Cl4 O8",
"formula_reduced": "CS4N4ClO2",
"formula_anonymous": "ABC2D4E4",
"energy": -286.36709691,
"energy_per_atom": -5.965981185625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.63909691,
"band_gap": 0.5275000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9765877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.218000Z",
"spacegroup": 19
},
{
"id": "mp-760173",
"created_at": "2022-09-04T14:39:19.643314Z",
"structure_string": "Na1 V24 O58\n1.0\n7.348231 0.000000 0.000000\n-3.672952 10.338752 0.000000\n-1.843461 -2.581395 14.042204\nNa V O\n1 24 58\ndirect\n0.404459 0.557716 0.505988 Na\n0.272818 0.132637 0.825668 V\n0.771469 0.130188 0.825731 V\n0.422703 0.907317 0.878440 V\n0.923720 0.907111 0.878475 V\n0.923955 0.455457 0.784623 V\n0.423153 0.454636 0.783421 V\n0.253401 0.655212 0.710565 V\n0.757085 0.655190 0.710384 V\n0.255758 0.208927 0.604291 V\n0.754172 0.205622 0.607083 V\n0.396787 0.970939 0.643505 V\n0.896086 0.971409 0.643081 V\n0.103220 0.029562 0.357038 V\n0.605609 0.033207 0.354629 V\n0.746747 0.797952 0.396407 V\n0.245432 0.792765 0.395732 V\n0.241645 0.340636 0.286669 V\n0.748163 0.348784 0.293361 V\n0.077083 0.545611 0.216374 V\n0.576180 0.544655 0.215879 V\n0.076375 0.092055 0.120322 V\n0.575485 0.091456 0.120001 V\n0.227132 0.867046 0.173487 V\n0.727137 0.867925 0.173510 V\n0.341914 0.218374 0.930891 O\n0.841892 0.218414 0.930214 O\n0.000036 0.999965 0.999928 O\n0.499740 0.999591 0.000047 O\n0.465173 0.481966 0.896751 O\n0.964611 0.480166 0.897954 O\n0.349596 0.753528 0.890189 O\n0.848902 0.753391 0.890241 O\n0.493887 0.087671 0.799856 O\n0.993275 0.087118 0.799091 O\n0.190664 0.951663 0.859072 O\n0.690354 0.951297 0.859115 O\n0.323274 0.270062 0.752732 O\n0.821798 0.268502 0.750165 O\n0.176228 0.477689 0.752726 O\n0.677887 0.477713 0.752741 O\n0.174085 0.015528 0.665548 O\n0.671807 0.009021 0.668275 O\n0.001220 0.629859 0.745109 O\n0.499688 0.628928 0.740660 O\n0.346369 0.833441 0.726572 O\n0.850144 0.833120 0.726564 O\n0.487636 0.152044 0.610678 O\n0.969472 0.151413 0.610668 O\n0.331176 0.364857 0.594522 O\n0.826402 0.356861 0.592703 O\n0.200746 0.614701 0.595949 O\n0.711862 0.614864 0.595685 O\n0.178183 0.122499 0.467345 O\n0.677262 0.122070 0.465242 O\n0.819644 0.876190 0.530976 O\n0.323213 0.878160 0.532809 O\n0.287630 0.374327 0.401351 O\n0.795876 0.388136 0.406976 O\n0.183521 0.638268 0.407274 O\n0.663031 0.643867 0.407436 O\n0.012035 0.848030 0.388124 O\n0.530318 0.850380 0.388268 O\n0.149233 0.163509 0.270547 O\n0.652275 0.165204 0.276566 O\n0.997976 0.370057 0.257131 O\n0.500651 0.369929 0.257141 O\n0.335626 0.987159 0.334750 O\n0.820337 0.988877 0.333628 O\n0.322935 0.521178 0.247592 O\n0.823766 0.523418 0.249573 O\n0.677790 0.730886 0.249262 O\n0.176641 0.730226 0.247394 O\n0.808802 0.047837 0.141057 O\n0.309705 0.047910 0.141240 O\n0.006196 0.911823 0.201010 O\n0.505851 0.911641 0.199657 O\n0.151018 0.246926 0.110170 O\n0.650118 0.245384 0.109430 O\n0.034331 0.518441 0.103152 O\n0.535508 0.518336 0.102706 O\n0.157951 0.780681 0.068524 O\n0.656961 0.780591 0.068958 O\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.383239401247143,
"density_atomic": 0.07780220331197994,
"volume": 1066.8078340555132,
"volume_molar": 7.740321615124123,
"formula_full": "Na1 V24 O58",
"formula_reduced": "NaV24O58",
"formula_anonymous": "AB24C58",
"energy": -697.20505968,
"energy_per_atom": -8.40006096,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.55905968,
"band_gap": 0.0574000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0551202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.834000Z",
"spacegroup": 1
},
{
"id": "mp-23771",
"created_at": "2022-09-04T14:39:19.669889Z",
"structure_string": "Sm1 H3 C3 O6\n1.0\n3.352920 -5.308476 0.000000\n3.352920 5.308476 0.000000\n-5.051671 0.000000 3.728619\nSm H C O\n1 3 3 6\ndirect\n0.841006 0.841006 0.841006 Sm\n0.466382 0.982503 0.466383 H\n0.466382 0.466383 0.982503 H\n0.982503 0.466382 0.466382 H\n0.687983 0.227660 0.227660 C\n0.227660 0.687983 0.227660 C\n0.227660 0.227660 0.687983 C\n0.249408 0.503259 0.249408 O\n0.556128 0.954493 0.954493 O\n0.954493 0.954493 0.556128 O\n0.503259 0.249408 0.249408 O\n0.249408 0.249408 0.503259 O\n0.954493 0.556128 0.954493 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Sm",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sm",
"density": 3.5706785916089894,
"density_atomic": 0.09794275111622577,
"volume": 132.7305987614467,
"volume_molar": 6.148633453080875,
"formula_full": "Sm1 H3 C3 O6",
"formula_reduced": "SmH3(CO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -95.09626241,
"energy_per_atom": -7.315097108461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.97426241,
"band_gap": 4.1347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001801,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.928000Z",
"spacegroup": 160
},
{
"id": "mp-1197902",
"created_at": "2022-09-04T14:39:07.924591Z",
"structure_string": "H28 Pb12 C16 O26\n1.0\n7.357926 0.000000 0.000000\n-0.094670 11.885058 0.000000\n-2.563284 -5.296783 12.591895\nH Pb C O\n28 12 16 26\ndirect\n0.284154 0.551279 0.341895 H\n0.715846 0.448721 0.658105 H\n0.065634 0.540978 0.336588 H\n0.934366 0.459022 0.663412 H\n0.758320 0.488272 0.474503 H\n0.241680 0.511728 0.525497 H\n0.867915 0.619308 0.470193 H\n0.132085 0.380692 0.529807 H\n0.630326 0.617459 0.486149 H\n0.369674 0.382541 0.513851 H\n0.512198 0.134270 0.320443 H\n0.487802 0.865730 0.679557 H\n0.570004 0.293210 0.365909 H\n0.429996 0.706790 0.634091 H\n0.332983 0.236239 0.342443 H\n0.667017 0.763761 0.657557 H\n0.925905 0.860479 0.503142 H\n0.074095 0.139521 0.496858 H\n0.148990 0.930118 0.512210 H\n0.851010 0.069882 0.487790 H\n0.135959 0.800990 0.544146 H\n0.864041 0.199010 0.455854 H\n0.615039 0.230002 0.631684 H\n0.384961 0.769998 0.368316 H\n0.576570 0.101962 0.663751 H\n0.423430 0.898038 0.336249 H\n0.384172 0.181622 0.633472 H\n0.615828 0.818378 0.366528 H\n0.659978 0.411545 0.083086 Pb\n0.340022 0.588455 0.916914 Pb\n0.931337 0.220081 0.208908 Pb\n0.068663 0.779919 0.791092 Pb\n0.144589 0.408462 0.070291 Pb\n0.855411 0.591538 0.929709 Pb\n0.860180 0.089594 0.919255 Pb\n0.139820 0.910406 0.080745 Pb\n0.049564 0.277792 0.780204 Pb\n0.950436 0.722208 0.219796 Pb\n0.334681 0.090613 0.913556 Pb\n0.665319 0.909387 0.086444 Pb\n0.668865 0.511560 0.327868 C\n0.331135 0.488440 0.672132 C\n0.735354 0.563829 0.447237 C\n0.264646 0.436171 0.552763 C\n0.439002 0.204966 0.199714 C\n0.560998 0.795034 0.800286 C\n0.463514 0.219163 0.314315 C\n0.536486 0.780837 0.685685 C\n0.073389 0.967017 0.663979 C\n0.926611 0.032983 0.336021 C\n0.068702 0.884696 0.548620 C\n0.931298 0.115304 0.451380 C\n0.563121 0.274129 0.789137 C\n0.436879 0.725871 0.210863 C\n0.530817 0.192542 0.671912 C\n0.469183 0.807458 0.328088 C\n0.891138 0.283712 0.075480 O\n0.108862 0.716288 0.924520 O\n0.888994 0.033720 0.077187 O\n0.111006 0.966280 0.922813 O\n0.105360 0.463131 0.917378 O\n0.894640 0.536869 0.082622 O\n0.107818 0.217139 0.919461 O\n0.892182 0.782861 0.080539 O\n0.178972 0.596920 0.366730 O\n0.821028 0.403080 0.633270 O\n0.798243 0.485772 0.272219 O\n0.201757 0.514228 0.727781 O\n0.498795 0.492929 0.287005 O\n0.501205 0.507071 0.712995 O\n0.275598 0.193743 0.144610 O\n0.724402 0.806257 0.855390 O\n0.582920 0.198724 0.158396 O\n0.417080 0.801276 0.841604 O\n0.425971 0.309647 0.833863 O\n0.574029 0.690353 0.166137 O\n0.731417 0.302449 0.841415 O\n0.268583 0.697551 0.158585 O\n0.237915 0.000753 0.722657 O\n0.762085 0.999247 0.277343 O\n0.923942 0.996445 0.695622 O\n0.076058 0.003555 0.304378 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 4.709148465266281,
"density_atomic": 0.07446737371719636,
"volume": 1101.15337639555,
"volume_molar": 8.08695198902837,
"formula_full": "H28 Pb12 C16 O26",
"formula_reduced": "H14Pb6C8O13",
"formula_anonymous": "A6B8C13D14",
"energy": -499.66436765,
"energy_per_atom": -6.093467898170731,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.80236765,
"band_gap": 2.911,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0933776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.133000Z",
"spacegroup": 2
},
{
"id": "mp-780843",
"created_at": "2022-09-04T14:39:09.592488Z",
"structure_string": "Li4 Fe2 Ni3 Sn1 P6 O24\n1.0\n8.466314 0.000000 0.000000\n3.926949 7.654887 0.000000\n3.938502 2.463434 7.244592\nLi Fe Ni Sn P O\n4 2 3 1 6 24\ndirect\n0.254927 0.647060 0.850508 Li\n0.701201 0.358794 0.158100 Li\n0.362595 0.152456 0.701074 Li\n0.151846 0.697006 0.362067 Li\n0.984989 0.999438 0.995999 Fe\n0.512457 0.501932 0.497013 Fe\n0.857458 0.853004 0.851543 Ni\n0.644061 0.647915 0.645665 Ni\n0.353760 0.349301 0.352300 Ni\n0.146965 0.148361 0.152617 Sn\n0.749753 0.045424 0.458666 P\n0.447352 0.749385 0.043582 P\n0.055728 0.458833 0.752416 P\n0.943752 0.557185 0.255603 P\n0.559770 0.252760 0.946506 P\n0.254128 0.946341 0.557783 P\n0.889300 0.503723 0.700080 O\n0.689650 0.892354 0.485420 O\n0.946499 0.737697 0.088400 O\n0.451242 0.694601 0.896289 O\n0.978762 0.394834 0.193817 O\n0.750685 0.572471 0.404024 O\n0.749264 0.099486 0.924360 O\n0.550326 0.415676 0.764559 O\n0.825886 0.011819 0.602763 O\n0.401797 0.752067 0.573888 O\n0.898561 0.082468 0.249224 O\n0.606294 0.815978 0.991966 O\n0.398888 0.180867 0.988466 O\n0.101497 0.923186 0.750540 O\n0.592668 0.241974 0.437940 O\n0.189072 0.981484 0.397837 O\n0.436257 0.590985 0.238193 O\n0.241758 0.901908 0.085504 O\n0.250257 0.433242 0.591924 O\n0.046465 0.598803 0.820384 O\n0.525274 0.311871 0.106172 O\n0.081006 0.252929 0.902995 O\n0.315922 0.104752 0.522559 O\n0.101930 0.516630 0.324258 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Fe",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P-Sn",
"density": 3.551133726382656,
"density_atomic": 0.0851947638899879,
"volume": 469.5124227546666,
"volume_molar": 7.068674745993072,
"formula_full": "Li4 Fe2 Ni3 Sn1 P6 O24",
"formula_reduced": "Li4Fe2Ni3Sn(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -289.96267352,
"energy_per_atom": -7.249066838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.33967352,
"band_gap": 3.0536,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.629000Z",
"spacegroup": 1
},
{
"id": "mp-1113741",
"created_at": "2022-09-04T14:39:19.828689Z",
"structure_string": "Na2 Li1 Sm1 Cl6\n1.0\n0.000000 5.197448 5.197448\n5.197448 0.000000 5.197448\n5.197448 5.197448 0.000000\nNa Li Sm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sm\n0.742909 0.257091 0.257091 Cl\n0.257091 0.257091 0.742909 Cl\n0.257091 0.742909 0.742909 Cl\n0.257091 0.742909 0.257091 Cl\n0.742909 0.257091 0.742909 Cl\n0.742909 0.742909 0.257091 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Sm",
"Cl"
],
"chemical_system": "Cl-Li-Na-Sm",
"density": 2.4600302522128015,
"density_atomic": 0.03561226082448528,
"volume": 280.8021666831239,
"volume_molar": 16.910301734787545,
"formula_full": "Na2 Li1 Sm1 Cl6",
"formula_reduced": "Na2LiSmCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.61865581000001,
"energy_per_atom": -4.261865581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.93465581,
"band_gap": 4.0551,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.489000Z",
"spacegroup": 225
},
{
"id": "mp-1185628",
"created_at": "2022-09-04T14:39:19.807243Z",
"structure_string": "Mg149 Sb1\n1.0\n13.844853 -7.993333 -0.000000\n0.000000 15.986668 -0.000000\n-0.000000 0.000000 15.623937\nMg Sb\n149 1\ndirect\n0.798778 0.001269 0.000000 Mg\n0.202491 0.001269 0.000000 Mg\n0.799965 0.200035 0.000000 Mg\n0.400071 0.200035 0.000000 Mg\n0.600139 0.200279 0.000000 Mg\n0.998731 0.201222 0.000000 Mg\n0.202491 0.201222 0.000000 Mg\n0.199474 0.398948 0.000000 Mg\n0.600139 0.399860 0.000000 Mg\n0.799721 0.399860 0.000000 Mg\n0.000204 0.400801 0.000000 Mg\n0.400597 0.400802 0.000000 Mg\n0.000204 0.599403 0.000000 Mg\n0.599198 0.599403 0.000000 Mg\n0.799965 0.599930 0.000000 Mg\n0.200175 0.600087 0.000000 Mg\n0.399913 0.600088 0.000000 Mg\n0.998731 0.797509 0.000000 Mg\n0.798778 0.797509 0.000000 Mg\n0.399913 0.799825 0.000000 Mg\n0.199474 0.800526 0.000000 Mg\n0.601053 0.800526 0.000000 Mg\n0.599198 0.999795 0.000000 Mg\n0.400597 0.999796 0.000000 Mg\n0.266540 0.332763 0.166171 Mg\n0.066224 0.332764 0.166171 Mg\n0.667236 0.733460 0.166171 Mg\n0.066224 0.733460 0.166171 Mg\n0.266540 0.933776 0.166171 Mg\n0.667236 0.933776 0.166171 Mg\n0.466778 0.133354 0.166287 Mg\n0.666576 0.133354 0.166287 Mg\n0.866646 0.333424 0.166287 Mg\n0.466778 0.333424 0.166287 Mg\n0.666576 0.533222 0.166287 Mg\n0.866646 0.533222 0.166287 Mg\n0.266553 0.533104 0.166363 Mg\n0.266553 0.733447 0.166363 Mg\n0.466896 0.733447 0.166363 Mg\n0.666667 0.333333 0.166445 Mg\n0.066821 0.533411 0.166430 Mg\n0.466589 0.533411 0.166430 Mg\n0.466589 0.933179 0.166430 Mg\n0.866343 0.133657 0.167294 Mg\n0.267315 0.133657 0.167294 Mg\n0.866343 0.732685 0.167294 Mg\n0.066839 0.133677 0.168351 Mg\n0.866322 0.933160 0.168351 Mg\n0.066839 0.933161 0.168351 Mg\n0.199850 0.399699 0.332775 Mg\n0.600301 0.800150 0.332775 Mg\n0.199850 0.800150 0.332775 Mg\n-0.000000 -0.000000 0.333115 Mg\n0.400023 0.200012 0.333055 Mg\n0.799988 0.200012 0.333055 Mg\n0.799988 0.599977 0.333055 Mg\n0.600129 0.200257 0.332968 Mg\n0.799743 0.399871 0.332968 Mg\n0.600129 0.399872 0.332968 Mg\n0.399857 0.999983 0.333147 Mg\n0.600126 0.999983 0.333147 Mg\n0.000017 0.399874 0.333147 Mg\n0.399857 0.399874 0.333147 Mg\n0.000017 0.600143 0.333147 Mg\n0.600126 0.600143 0.333147 Mg\n0.399886 0.600113 0.333001 Mg\n0.200226 0.600113 0.333001 Mg\n0.399886 0.799774 0.333001 Mg\n0.800153 0.000077 0.333989 Mg\n0.199925 0.000077 0.333989 Mg\n0.199925 0.199848 0.333989 Mg\n0.999923 0.199848 0.333989 Mg\n0.999923 0.800076 0.333989 Mg\n0.800153 0.800076 0.333989 Mg\n0.066487 0.132973 0.500000 Mg\n0.666496 0.133155 0.500000 Mg\n0.466660 0.133156 0.500000 Mg\n0.266647 0.133324 0.500000 Mg\n0.866676 0.133324 0.500000 Mg\n0.266604 0.333275 0.500000 Mg\n0.066672 0.333276 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.466660 0.333504 0.500000 Mg\n0.866844 0.333504 0.500000 Mg\n0.666496 0.533340 0.500000 Mg\n0.866844 0.533341 0.500000 Mg\n0.266590 0.533179 0.500000 Mg\n0.066690 0.533344 0.500000 Mg\n0.466655 0.533344 0.500000 Mg\n0.866676 0.733353 0.500000 Mg\n0.466821 0.733410 0.500000 Mg\n0.266590 0.733410 0.500000 Mg\n0.666725 0.733397 0.500000 Mg\n0.066672 0.733397 0.500000 Mg\n0.466655 0.933310 0.500000 Mg\n0.266604 0.933328 0.500000 Mg\n0.666725 0.933328 0.500000 Mg\n0.867027 0.933513 0.500000 Mg\n0.066487 0.933513 0.500000 Mg\n0.800153 0.000077 0.666011 Mg\n0.199925 0.000077 0.666011 Mg\n0.199925 0.199848 0.666011 Mg\n0.999923 0.199848 0.666011 Mg\n0.999923 0.800076 0.666011 Mg\n0.800153 0.800076 0.666011 Mg\n0.399886 0.600113 0.666999 Mg\n0.200226 0.600113 0.666999 Mg\n0.399886 0.799774 0.666999 Mg\n0.399857 0.999983 0.666853 Mg\n0.600126 0.999983 0.666853 Mg\n0.000017 0.399874 0.666853 Mg\n0.399857 0.399874 0.666853 Mg\n0.000017 0.600143 0.666853 Mg\n0.600126 0.600143 0.666853 Mg\n0.600129 0.200257 0.667031 Mg\n0.799743 0.399871 0.667031 Mg\n0.600129 0.399872 0.667031 Mg\n0.400023 0.200012 0.666945 Mg\n0.799988 0.200012 0.666945 Mg\n0.799988 0.599977 0.666945 Mg\n-0.000000 -0.000000 0.666885 Mg\n0.199850 0.399699 0.667225 Mg\n0.600301 0.800150 0.667225 Mg\n0.199850 0.800150 0.667225 Mg\n0.066839 0.133677 0.831649 Mg\n0.866322 0.933160 0.831649 Mg\n0.066839 0.933161 0.831649 Mg\n0.866343 0.133657 0.832706 Mg\n0.267315 0.133657 0.832706 Mg\n0.866343 0.732685 0.832706 Mg\n0.066821 0.533411 0.833570 Mg\n0.466589 0.533411 0.833570 Mg\n0.466589 0.933179 0.833570 Mg\n0.666667 0.333333 0.833555 Mg\n0.266553 0.533104 0.833637 Mg\n0.266553 0.733447 0.833637 Mg\n0.466896 0.733447 0.833637 Mg\n0.466778 0.133354 0.833713 Mg\n0.666576 0.133354 0.833713 Mg\n0.866646 0.333424 0.833713 Mg\n0.466778 0.333424 0.833713 Mg\n0.666576 0.533222 0.833713 Mg\n0.866646 0.533222 0.833713 Mg\n0.266540 0.332763 0.833829 Mg\n0.066224 0.332764 0.833829 Mg\n0.667236 0.733460 0.833829 Mg\n0.066224 0.733460 0.833829 Mg\n0.266540 0.933776 0.833829 Mg\n0.667236 0.933776 0.833829 Mg\n-0.000000 -0.000000 0.000000 Sb\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 1.7974463059612154,
"density_atomic": 0.04337649687947029,
"volume": 3458.093917007707,
"volume_molar": 13.88341888634678,
"formula_full": "Mg149 Sb1",
"formula_reduced": "Mg149Sb",
"formula_anonymous": "AB149",
"energy": -247.0578695,
"energy_per_atom": -1.6470524633333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.8658695,
"band_gap": 0.2663000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0339127,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.224000Z",
"spacegroup": 187
},
{
"id": "mp-4991",
"created_at": "2022-09-04T14:39:19.868393Z",
"structure_string": "Tb4 Sn4 O14\n1.0\n0.000000 5.262935 5.262935\n5.262935 0.000000 5.262935\n5.262935 5.262935 0.000000\nTb Sn O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Tb\n0.625000 0.125000 0.625000 Tb\n0.125000 0.625000 0.625000 Tb\n0.625000 0.625000 0.625000 Tb\n0.125000 0.125000 0.625000 Sn\n0.125000 0.625000 0.125000 Sn\n0.625000 0.125000 0.125000 Sn\n0.125000 0.125000 0.125000 Sn\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.036416 0.463584 0.036416 O\n0.786416 0.213584 0.786416 O\n0.036416 0.036416 0.463584 O\n0.463584 0.036416 0.036416 O\n0.036416 0.463584 0.463584 O\n0.463584 0.463584 0.036416 O\n0.463584 0.036416 0.463584 O\n0.213584 0.786416 0.786416 O\n0.786416 0.213584 0.213584 O\n0.213584 0.786416 0.213584 O\n0.786416 0.786416 0.213584 O\n0.213584 0.213584 0.786416 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tb",
"Sn",
"O"
],
"chemical_system": "O-Sn-Tb",
"density": 7.600889174814518,
"density_atomic": 0.07545858660742419,
"volume": 291.5506503515065,
"volume_molar": 7.98072297766507,
"formula_full": "Tb4 Sn4 O14",
"formula_reduced": "Tb2Sn2O7",
"formula_anonymous": "A2B2C7",
"energy": -170.44807238,
"energy_per_atom": -7.747639653636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.83007238,
"band_gap": 2.7218,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.222000Z",
"spacegroup": 227
},
{
"id": "mp-1519047",
"created_at": "2022-09-04T14:39:36.144788Z",
"structure_string": "Sr1 Ca1 Tb1 Sb1 O6\n1.0\n0.000000 -4.189120 -4.189120\n4.189120 -0.000000 -4.189120\n4.189120 -4.189120 0.000000\nSr Ca Tb Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n0.763045 0.236955 0.236955 O\n0.236955 0.763045 0.763045 O\n0.763045 0.236955 0.763045 O\n0.236955 0.763045 0.236955 O\n0.763045 0.763045 0.236955 O\n0.236955 0.236955 0.763045 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb-Sr-Tb",
"density": 5.696503129652135,
"density_atomic": 0.06801451425914862,
"volume": 147.02744125905306,
"volume_molar": 8.854199468446492,
"formula_full": "Sr1 Ca1 Tb1 Sb1 O6",
"formula_reduced": "SrCaTbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.9792864,
"energy_per_atom": -7.197928640000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.8572864,
"band_gap": 3.3076000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.946000Z",
"spacegroup": 216
}
]
}