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=density&page=1775",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density&page=1773",
"results": [
{
"id": "mp-772318",
"created_at": "2022-09-04T14:44:45.897977Z",
"structure_string": "Li4 Cr4 O14\n1.0\n-6.562654 0.000000 0.000000\n0.800599 6.716534 0.000000\n-0.026082 -2.695014 -6.578348\nLi Cr O\n4 4 14\ndirect\n0.373172 0.703018 0.646016 Li\n0.186288 0.891304 0.262990 Li\n0.813712 0.108696 0.737010 Li\n0.626828 0.296982 0.353984 Li\n0.891871 0.659588 0.814588 Cr\n0.340303 0.236399 0.746641 Cr\n0.659697 0.763601 0.253359 Cr\n0.108129 0.340412 0.185412 Cr\n0.132395 0.764018 0.830178 O\n0.743359 0.810225 0.759046 O\n0.165361 0.342596 0.939120 O\n0.777244 0.977810 0.433591 O\n0.422189 0.415887 0.651857 O\n0.536064 0.167085 0.837517 O\n0.856604 0.413936 0.645842 O\n0.143396 0.586064 0.354158 O\n0.463936 0.832915 0.162483 O\n0.577811 0.584113 0.348143 O\n0.222756 0.022190 0.566409 O\n0.834639 0.657404 0.060880 O\n0.256641 0.189775 0.240954 O\n0.867605 0.235982 0.169822 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.632811821967124,
"density_atomic": 0.07587192644169753,
"volume": 289.9623224527654,
"volume_molar": 7.937245095032099,
"formula_full": "Li4 Cr4 O14",
"formula_reduced": "Li2Cr2O7",
"formula_anonymous": "A2B2C7",
"energy": -156.16728268,
"energy_per_atom": -7.098512849090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.55328268,
"band_gap": 2.2577,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006344,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.330000Z",
"spacegroup": 2
},
{
"id": "mp-1213982",
"created_at": "2022-09-04T14:42:50.951655Z",
"structure_string": "Cd2 Ga4 Cl16\n1.0\n6.948926 0.000000 0.000000\n0.000000 7.275607 0.000000\n0.000000 0.702051 13.360267\nCd Ga Cl\n2 4 16\ndirect\n0.753191 0.076675 0.817086 Cd\n0.246809 0.076675 0.317086 Cd\n0.932720 0.223457 0.577721 Ga\n0.067280 0.223457 0.077721 Ga\n0.568368 0.637435 0.776094 Ga\n0.431632 0.637435 0.276094 Ga\n0.416014 0.613058 0.638785 Cl\n0.583986 0.613058 0.138785 Cl\n0.871660 0.738350 0.761766 Cl\n0.128340 0.738350 0.261766 Cl\n0.940983 0.480767 0.493171 Cl\n0.059017 0.480767 0.993171 Cl\n0.914722 0.003195 0.997128 Cl\n0.085278 0.003195 0.497128 Cl\n0.637120 0.127045 0.621167 Cl\n0.362880 0.127045 0.121167 Cl\n0.562928 0.374371 0.872193 Cl\n0.437072 0.374371 0.372193 Cl\n0.446679 0.865447 0.864992 Cl\n0.553321 0.865447 0.364992 Cl\n0.936852 0.227601 0.232098 Cl\n0.063148 0.227601 0.732098 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Cd",
"Ga",
"Cl"
],
"chemical_system": "Cd-Cl-Ga",
"density": 2.632819600418822,
"density_atomic": 0.03257021492523013,
"volume": 675.4637649921666,
"volume_molar": 18.489717595738124,
"formula_full": "Cd2 Ga4 Cl16",
"formula_reduced": "Cd(GaCl4)2",
"formula_anonymous": "AB2C8",
"energy": -77.90326232,
"energy_per_atom": -3.541057378181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.07926232,
"band_gap": 3.7398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.968000Z",
"spacegroup": 7
},
{
"id": "mp-1176376",
"created_at": "2022-09-04T14:46:00.288291Z",
"structure_string": "Na6 Mn4 P4 C4 O28\n1.0\n6.586091 0.000000 0.000000\n0.000000 10.282575 0.000000\n0.000000 5.006551 9.104676\nNa Mn P C O\n6 4 4 4 28\ndirect\n0.988186 0.759685 0.995127 Na\n0.507507 0.761947 0.989036 Na\n0.528893 0.758137 0.492494 Na\n0.488186 0.240315 0.004873 Na\n0.007507 0.238053 0.010964 Na\n0.028893 0.241863 0.507506 Na\n0.242853 0.651424 0.812379 Mn\n0.243877 0.651292 0.320917 Mn\n0.742853 0.348576 0.187621 Mn\n0.743877 0.348708 0.679083 Mn\n0.745939 0.571353 0.821185 P\n0.749390 0.576911 0.317585 P\n0.245939 0.428647 0.178815 P\n0.249390 0.423089 0.682415 P\n0.252903 0.922243 0.652030 C\n0.252525 0.921723 0.155813 C\n0.752903 0.077757 0.347970 C\n0.752525 0.078277 0.844187 C\n0.754161 0.942133 0.425671 O\n0.750505 0.940930 0.925438 O\n0.244707 0.853173 0.798619 O\n0.255377 0.855534 0.299457 O\n0.258665 0.823865 0.604944 O\n0.250859 0.824862 0.106277 O\n0.932126 0.666096 0.814080 O\n0.558830 0.666843 0.812128 O\n0.935693 0.677034 0.292210 O\n0.560764 0.670093 0.308517 O\n0.740415 0.540475 0.185982 O\n0.245864 0.579206 0.033295 O\n0.740207 0.534961 0.691529 O\n0.261853 0.571132 0.537287 O\n0.745864 0.420794 0.966705 O\n0.240415 0.459525 0.814018 O\n0.761853 0.428868 0.462713 O\n0.240207 0.465039 0.308471 O\n0.432126 0.333904 0.185920 O\n0.058830 0.333157 0.187872 O\n0.435693 0.322966 0.707790 O\n0.060764 0.329907 0.691483 O\n0.758665 0.176135 0.395056 O\n0.750859 0.175138 0.893723 O\n0.744707 0.146827 0.201381 O\n0.755377 0.144466 0.700543 O\n0.254161 0.057867 0.574329 O\n0.250505 0.059070 0.074562 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6328216667973163,
"density_atomic": 0.07460427652803846,
"volume": 616.5866373988878,
"volume_molar": 8.072112002502571,
"formula_full": "Na6 Mn4 P4 C4 O28",
"formula_reduced": "Na3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -344.87328709,
"energy_per_atom": -7.49724537152174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.96528709,
"band_gap": 0.1126999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0036652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.045000Z",
"spacegroup": 4
},
{
"id": "mp-758610",
"created_at": "2022-09-04T14:45:20.428954Z",
"structure_string": "Li6 V8 P4 O16 F18\n1.0\n14.590252 0.000000 0.000000\n0.000000 7.046016 0.000000\n0.000000 1.857630 7.184346\nLi V P O F\n6 8 4 16 18\ndirect\n0.750000 0.019515 0.440378 Li\n0.449274 0.816027 0.726834 Li\n0.050726 0.816027 0.726834 Li\n0.550726 0.183973 0.273166 Li\n0.949274 0.183973 0.273166 Li\n0.250000 0.980485 0.559622 Li\n0.750000 0.963541 0.060662 V\n0.250000 0.517597 0.949235 V\n0.380568 0.685866 0.324218 V\n0.119432 0.685866 0.324218 V\n0.619432 0.314134 0.675782 V\n0.880568 0.314134 0.675782 V\n0.750000 0.482403 0.050765 V\n0.250000 0.036459 0.939338 V\n0.899958 0.663839 0.297821 P\n0.600042 0.663839 0.297821 P\n0.399958 0.336161 0.702179 P\n0.100042 0.336161 0.702179 P\n0.844351 0.860429 0.256382 O\n0.655649 0.860429 0.256382 O\n0.503983 0.712130 0.211645 O\n0.996017 0.712130 0.211645 O\n0.354587 0.492419 0.789775 O\n0.145413 0.492419 0.789775 O\n0.904048 0.578855 0.510271 O\n0.595952 0.578855 0.510271 O\n0.404048 0.421145 0.489729 O\n0.095952 0.421145 0.489729 O\n0.854587 0.507581 0.210225 O\n0.645413 0.507581 0.210225 O\n0.496017 0.287870 0.788355 O\n0.003983 0.287870 0.788355 O\n0.344351 0.139571 0.743618 O\n0.155649 0.139571 0.743618 O\n0.250000 0.809438 0.813837 F\n0.750000 0.760730 0.920794 F\n0.411836 0.862711 0.488129 F\n0.088164 0.862711 0.488129 F\n0.345685 0.923499 0.120511 F\n0.154315 0.923499 0.120511 F\n0.250000 0.710315 0.420286 F\n0.841511 0.455520 0.862974 F\n0.658489 0.455520 0.862974 F\n0.341511 0.544480 0.137026 F\n0.158489 0.544480 0.137026 F\n0.750000 0.289685 0.579714 F\n0.845685 0.076501 0.879489 F\n0.654315 0.076501 0.879489 F\n0.911836 0.137289 0.511871 F\n0.588164 0.137289 0.511871 F\n0.250000 0.239270 0.079206 F\n0.750000 0.190562 0.186163 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 2.6328444763512397,
"density_atomic": 0.07040600233302396,
"volume": 738.5733925644203,
"volume_molar": 8.553447945410916,
"formula_full": "Li6 V8 P4 O16 F18",
"formula_reduced": "Li3V4P2O8F9",
"formula_anonymous": "A2B3C4D8E9",
"energy": -370.07892361,
"energy_per_atom": -7.116902377115385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.17092361,
"band_gap": 1.804,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.551000Z",
"spacegroup": 11
},
{
"id": "mp-504341",
"created_at": "2022-09-04T14:41:11.125660Z",
"structure_string": "Sb2 P8 O24\n1.0\n14.058472 0.000000 0.000000\n0.000000 5.385042 0.000000\n0.000000 1.180051 7.292071\nSb P O\n2 8 24\ndirect\n0.737600 0.514001 0.486582 Sb\n0.237600 0.485999 0.513418 Sb\n0.881149 0.999616 0.559769 P\n0.097827 0.972962 0.564108 P\n0.381149 0.000384 0.440231 P\n0.668807 0.879143 0.083407 P\n0.320567 0.773639 0.111827 P\n0.597827 0.027038 0.435892 P\n0.168807 0.120857 0.916593 P\n0.820567 0.226361 0.888173 P\n0.763877 0.047271 0.045627 O\n0.327291 0.796691 0.566389 O\n0.366944 0.266526 0.478565 O\n0.744128 0.378940 0.765160 O\n0.159281 0.175021 0.453161 O\n0.360738 0.987828 0.232348 O\n0.108983 0.712469 0.513084 O\n0.866944 0.733474 0.521435 O\n0.827291 0.203309 0.433611 O\n0.702823 0.632482 0.202638 O\n0.860738 0.012172 0.767652 O\n0.263877 0.952729 0.954373 O\n0.613808 0.041751 0.223480 O\n0.202823 0.367518 0.797362 O\n0.113808 0.958249 0.776520 O\n0.609964 0.862714 0.923056 O\n0.897921 0.357850 0.964368 O\n0.659281 0.824979 0.546839 O\n0.608983 0.287531 0.486916 O\n0.109964 0.137286 0.076944 O\n0.244128 0.621060 0.234840 O\n0.991289 0.066166 0.529926 O\n0.491289 0.933834 0.470074 O\n0.397921 0.642150 0.035632 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 2.6328479979867736,
"density_atomic": 0.061588668255870664,
"volume": 552.0496052739231,
"volume_molar": 9.77800126312354,
"formula_full": "Sb2 P8 O24",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -250.52696898,
"energy_per_atom": -7.3684402641176465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.03896898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.739000Z",
"spacegroup": 4
},
{
"id": "mp-684638",
"created_at": "2022-09-04T14:43:22.943863Z",
"structure_string": "Al16 S24\n1.0\n-3.548509 3.548509 15.041868\n3.548509 -3.548509 15.041868\n3.548509 3.548509 -15.041868\nAl S\n16 24\ndirect\n0.170371 0.170371 0.000000 Al\n0.829629 0.829629 0.000000 Al\n0.521458 0.293030 0.228428 Al\n0.920371 0.420371 0.500000 Al\n0.043030 0.771458 0.728428 Al\n0.228542 0.956970 0.271572 Al\n0.579629 0.079629 0.500000 Al\n0.706970 0.478542 0.771572 Al\n0.043030 0.314602 0.271572 Al\n0.375000 0.625000 0.750000 Al\n0.875000 0.625000 0.250000 Al\n0.375000 0.125000 0.750000 Al\n0.706970 0.935398 0.228428 Al\n0.064602 0.293030 0.771572 Al\n0.375000 0.625000 0.250000 Al\n0.685398 0.956970 0.728428 Al\n0.616884 0.374510 0.242374 S\n0.961978 0.732429 0.770451 S\n0.617865 0.875490 0.742374 S\n0.267571 0.038022 0.229549 S\n0.961978 0.191527 0.229549 S\n0.625490 0.383116 0.757626 S\n0.124510 0.382135 0.257626 S\n0.465962 0.703280 0.762682 S\n0.284038 0.546720 0.737318 S\n0.940597 0.703280 0.237318 S\n0.124510 0.866884 0.742374 S\n0.625490 0.867865 0.242374 S\n0.296720 0.059403 0.762682 S\n0.788022 0.058473 0.270451 S\n0.132135 0.374510 0.757626 S\n0.482429 0.211978 0.270451 S\n0.941527 0.211978 0.729549 S\n0.788022 0.517571 0.729549 S\n0.296720 0.534038 0.237318 S\n0.453280 0.715962 0.262682 S\n0.133116 0.875490 0.257626 S\n0.808473 0.038022 0.770451 S\n0.453280 0.190597 0.737318 S\n0.809403 0.546720 0.262682 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"S"
],
"chemical_system": "Al-S",
"density": 2.632898979888516,
"density_atomic": 0.052796654581923626,
"volume": 757.6237607618247,
"volume_molar": 11.40629232607068,
"formula_full": "Al16 S24",
"formula_reduced": "Al2S3",
"formula_anonymous": "A2B3",
"energy": -213.32753458,
"energy_per_atom": -5.3331883645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.25553458,
"band_gap": 1.8371000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.006000Z",
"spacegroup": 141
},
{
"id": "mp-561260",
"created_at": "2022-09-04T14:45:33.983625Z",
"structure_string": "Na4 Ca2 P4 O14\n1.0\n5.466749 0.000000 0.000000\n0.137576 7.178441 0.000000\n0.136167 3.140378 8.357182\nNa Ca P O\n4 2 4 14\ndirect\n0.234279 0.861006 0.548923 Na\n0.733880 0.210833 0.018621 Na\n0.765721 0.138994 0.451077 Na\n0.266120 0.789167 0.981379 Na\n0.231411 0.247289 0.720333 Ca\n0.768589 0.752711 0.279667 Ca\n0.247588 0.117083 0.174435 P\n0.752412 0.882917 0.825565 P\n0.294032 0.431418 0.309519 P\n0.705968 0.568582 0.690481 P\n0.542659 0.996710 0.717191 O\n0.723125 0.872702 0.999218 O\n0.159565 0.632335 0.247639 O\n0.728553 0.648572 0.842418 O\n0.008262 0.948017 0.756491 O\n0.430987 0.548526 0.669801 O\n0.826607 0.724022 0.545134 O\n0.569013 0.451474 0.330199 O\n0.840435 0.367665 0.752361 O\n0.991738 0.051983 0.243509 O\n0.271447 0.351428 0.157582 O\n0.276875 0.127298 0.000782 O\n0.457341 0.003290 0.282809 O\n0.173393 0.275978 0.454866 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-Na-O-P",
"density": 2.63290235079473,
"density_atomic": 0.07317995061946916,
"volume": 327.95867989578716,
"volume_molar": 8.229222224150885,
"formula_full": "Na4 Ca2 P4 O14",
"formula_reduced": "Na2CaP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -169.59375681999998,
"energy_per_atom": -7.066406534166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.97575682,
"band_gap": 4.962,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.765000Z",
"spacegroup": 2
},
{
"id": "mp-698296",
"created_at": "2022-09-04T14:46:12.160976Z",
"structure_string": "U2 H24 C8 S2 N4 O18\n1.0\n3.498159 10.662082 0.000000\n-3.498159 10.662082 0.000000\n0.000000 1.132101 8.492508\nU H C S N O\n2 24 8 2 4 18\ndirect\n0.355215 0.355215 0.358475 U\n0.644785 0.644785 0.641525 U\n0.881638 0.881638 0.088309 H\n0.118362 0.118362 0.911691 H\n0.813389 0.072589 0.970718 H\n0.072589 0.813389 0.970718 H\n0.186611 0.927411 0.029282 H\n0.927411 0.186611 0.029282 H\n0.822157 0.080401 0.690601 H\n0.080401 0.822157 0.690601 H\n0.177843 0.919599 0.309399 H\n0.919599 0.177843 0.309399 H\n0.895963 0.895963 0.589855 H\n0.104037 0.104037 0.410145 H\n0.970498 0.632262 0.957093 H\n0.632262 0.970498 0.957093 H\n0.029502 0.367738 0.042907 H\n0.367738 0.029502 0.042907 H\n0.166998 0.560425 0.844497 H\n0.560425 0.166998 0.844497 H\n0.833002 0.439575 0.155503 H\n0.439575 0.833002 0.155503 H\n0.979567 0.636956 0.745968 H\n0.636956 0.979567 0.745968 H\n0.020433 0.363044 0.254032 H\n0.363044 0.020433 0.254032 H\n0.913793 0.913793 0.977883 C\n0.086207 0.086207 0.022117 C\n0.921957 0.921957 0.691702 C\n0.078043 0.078043 0.308298 C\n0.009054 0.659606 0.847679 C\n0.659606 0.009054 0.847679 C\n0.990946 0.340394 0.152321 C\n0.340394 0.990946 0.152321 C\n0.796349 0.796349 0.374810 S\n0.203651 0.203651 0.625190 S\n0.875984 0.875984 0.841318 N\n0.124016 0.124016 0.158682 N\n0.487961 0.487961 0.200199 N\n0.512039 0.512039 0.799801 N\n0.384934 0.384934 0.546108 O\n0.615066 0.615066 0.453892 O\n0.328654 0.328654 0.167637 O\n0.671346 0.671346 0.832363 O\n0.301767 0.613122 0.238435 O\n0.613122 0.301767 0.238435 O\n0.698233 0.386878 0.761565 O\n0.386878 0.698233 0.761565 O\n0.009159 0.668071 0.383350 O\n0.668071 0.009159 0.383350 O\n0.990841 0.331929 0.616650 O\n0.331929 0.990841 0.616650 O\n0.249242 0.249242 0.474571 O\n0.750758 0.750758 0.525429 O\n0.542418 0.542418 0.131286 O\n0.457582 0.457582 0.868714 O\n0.764890 0.764890 0.235414 O\n0.235110 0.235110 0.764586 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 2.6329514975117045,
"density_atomic": 0.09155466325863165,
"volume": 633.5013197105701,
"volume_molar": 6.577645032660027,
"formula_full": "U2 H24 C8 S2 N4 O18",
"formula_reduced": "UH12C4SN2O9",
"formula_anonymous": "ABC2D4E9F12",
"energy": -369.22102483,
"energy_per_atom": -6.3658797384482755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.41102483,
"band_gap": 2.2077,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.611000Z",
"spacegroup": 12
},
{
"id": "mp-760242",
"created_at": "2022-09-04T14:40:13.736496Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n5.401869 0.000000 0.000000\n-2.149768 5.275661 0.000000\n-0.766886 -2.211969 6.633426\nLi V O F\n2 2 2 8\ndirect\n0.667562 0.310831 0.747282 Li\n0.332438 0.689169 0.252718 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.916624 0.018128 0.246747 O\n0.083376 0.981872 0.753253 O\n0.766105 0.151221 0.940815 F\n0.036693 0.690342 0.388215 F\n0.716508 0.663232 0.891326 F\n0.368984 0.189730 0.516913 F\n0.631016 0.810270 0.483087 F\n0.283492 0.336768 0.108674 F\n0.963307 0.309658 0.611785 F\n0.233895 0.848779 0.059185 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.6330005958270593,
"density_atomic": 0.07405752909824113,
"volume": 189.04222393685694,
"volume_molar": 8.131706300937099,
"formula_full": "Li2 V2 O2 F8",
"formula_reduced": "LiVOF4",
"formula_anonymous": "ABCD4",
"energy": -86.76675643,
"energy_per_atom": -6.197625459285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.29675643,
"band_gap": 2.1252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.699000Z",
"spacegroup": 2
},
{
"id": "mp-1203127",
"created_at": "2022-09-04T14:41:34.086729Z",
"structure_string": "Fe6 P8 H24 O40\n1.0\n17.076587 0.000000 0.000000\n0.000000 5.207922 0.000000\n0.000000 5.021939 8.843086\nFe P H O\n6 8 24 40\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.703138 0.120945 0.127922 Fe\n0.796862 0.120945 0.627922 Fe\n0.296862 0.879055 0.872078 Fe\n0.203138 0.879055 0.372078 Fe\n0.805386 0.750917 0.004053 P\n0.694614 0.750917 0.504053 P\n0.194614 0.249083 0.995947 P\n0.305386 0.249083 0.495947 P\n0.581253 0.546279 0.192613 P\n0.918747 0.546279 0.692613 P\n0.418747 0.453721 0.807387 P\n0.081253 0.453721 0.307387 P\n0.882248 0.997835 0.160421 H\n0.617752 0.997835 0.660421 H\n0.117752 0.002165 0.839579 H\n0.382248 0.002165 0.339579 H\n0.945039 0.179818 0.195825 H\n0.554961 0.179818 0.695825 H\n0.054961 0.820182 0.804175 H\n0.445039 0.820182 0.304175 H\n0.703645 0.580248 0.858448 H\n0.796355 0.580248 0.358448 H\n0.296355 0.419752 0.141552 H\n0.203645 0.419752 0.641552 H\n0.700538 0.316156 0.823791 H\n0.799462 0.316156 0.323791 H\n0.299462 0.683844 0.176209 H\n0.200538 0.683844 0.676209 H\n0.913818 0.617208 0.928338 H\n0.586182 0.617208 0.428338 H\n0.086182 0.382792 0.071662 H\n0.413818 0.382792 0.571662 H\n0.503982 0.775262 0.993187 H\n0.996018 0.775262 0.493187 H\n0.496018 0.224738 0.006813 H\n0.003982 0.224738 0.506813 H\n0.799471 0.944613 0.078251 O\n0.700529 0.944613 0.578251 O\n0.200529 0.055387 0.921749 O\n0.299471 0.055387 0.421749 O\n0.762303 0.883125 0.851006 O\n0.737697 0.883125 0.351006 O\n0.237697 0.116875 0.148994 O\n0.262303 0.116875 0.648994 O\n0.898368 0.744924 0.975523 O\n0.601632 0.744924 0.475523 O\n0.101632 0.255076 0.024477 O\n0.398368 0.255076 0.524477 O\n0.779366 0.431888 0.110732 O\n0.720634 0.431888 0.610732 O\n0.220634 0.568112 0.889268 O\n0.279366 0.568112 0.389268 O\n0.609067 0.306539 0.158315 O\n0.890933 0.306539 0.658315 O\n0.390933 0.693461 0.841685 O\n0.109067 0.693461 0.341685 O\n0.641762 0.791254 0.145772 O\n0.858238 0.791254 0.645772 O\n0.358238 0.208746 0.854228 O\n0.141762 0.208746 0.354228 O\n0.555466 0.418873 0.359590 O\n0.944534 0.418873 0.859590 O\n0.444534 0.581127 0.640410 O\n0.055466 0.581127 0.140410 O\n0.501410 0.686441 0.103112 O\n0.998590 0.686441 0.603112 O\n0.498590 0.313559 0.896888 O\n0.001410 0.313559 0.396888 O\n0.938562 0.005793 0.184603 O\n0.561438 0.005793 0.684603 O\n0.061438 0.994207 0.815397 O\n0.438562 0.994207 0.315397 O\n0.682406 0.378686 0.895722 O\n0.817594 0.378686 0.395722 O\n0.317594 0.621314 0.104278 O\n0.182406 0.621314 0.604278 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-O-P",
"density": 2.6330277703519256,
"density_atomic": 0.0991802521144485,
"volume": 786.4468816835869,
"volume_molar": 6.071915156104648,
"formula_full": "Fe6 P8 H24 O40",
"formula_reduced": "Fe3P4(H3O5)4",
"formula_anonymous": "A3B4C12D20",
"energy": -519.86533511,
"energy_per_atom": -6.664940193717949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -478.84933511,
"band_gap": 2.4005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998685,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.923000Z",
"spacegroup": 14
},
{
"id": "mp-1111406",
"created_at": "2022-09-04T14:48:18.782856Z",
"structure_string": "Rb1 Na2 As1 F6\n1.0\n0.000000 4.657280 4.657280\n4.657280 0.000000 4.657280\n4.657280 4.657280 0.000000\nRb Na As F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Rb\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 As\n0.779184 0.220816 0.220816 F\n0.220816 0.220816 0.779184 F\n0.220816 0.779184 0.779184 F\n0.220816 0.779184 0.220816 F\n0.779184 0.220816 0.779184 F\n0.779184 0.779184 0.220816 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"As",
"F"
],
"chemical_system": "As-F-Na-Rb",
"density": 2.63305220235691,
"density_atomic": 0.04949632533718632,
"volume": 202.03520022701673,
"volume_molar": 12.16684414241879,
"formula_full": "Rb1 Na2 As1 F6",
"formula_reduced": "RbNa2AsF6",
"formula_anonymous": "ABC2D6",
"energy": -44.99237416,
"energy_per_atom": -4.499237416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.22037416,
"band_gap": 2.6812,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.316000Z",
"spacegroup": 225
},
{
"id": "mp-1180695",
"created_at": "2022-09-04T14:47:56.956218Z",
"structure_string": "Rb24 V8 O64\n1.0\n7.735932 0.000000 0.000000\n0.000000 16.406102 0.000000\n0.000000 0.000000 17.305651\nRb V O\n24 8 64\ndirect\n0.677613 0.808032 0.519634 Rb\n0.322387 0.691968 0.019634 Rb\n0.822387 0.308032 0.480366 Rb\n0.177613 0.191968 0.980366 Rb\n0.322387 0.191968 0.480366 Rb\n0.677613 0.308032 0.980366 Rb\n0.177613 0.691968 0.519634 Rb\n0.822387 0.808032 0.019634 Rb\n0.855023 0.795244 0.785521 Rb\n0.144977 0.704756 0.285521 Rb\n0.644977 0.295244 0.214479 Rb\n0.355023 0.204756 0.714479 Rb\n0.144977 0.204756 0.214479 Rb\n0.855023 0.295244 0.714479 Rb\n0.355023 0.704756 0.785521 Rb\n0.644977 0.795244 0.285521 Rb\n0.300918 0.931620 0.913044 Rb\n0.699082 0.568380 0.413044 Rb\n0.199082 0.431620 0.086956 Rb\n0.800918 0.068380 0.586956 Rb\n0.699082 0.068380 0.086956 Rb\n0.300918 0.431620 0.586956 Rb\n0.800918 0.568380 0.913044 Rb\n0.199082 0.931620 0.413044 Rb\n0.082158 0.880344 0.625074 V\n0.917842 0.619656 0.125074 V\n0.417842 0.380344 0.374926 V\n0.582158 0.119656 0.874926 V\n0.917842 0.119656 0.374926 V\n0.082158 0.380344 0.874926 V\n0.582158 0.619656 0.625074 V\n0.417842 0.880344 0.125074 V\n0.037901 0.850141 0.532804 O\n0.962099 0.649859 0.032804 O\n0.462099 0.350141 0.467196 O\n0.537901 0.149859 0.967196 O\n0.962099 0.149859 0.467196 O\n0.037901 0.350141 0.967196 O\n0.537901 0.649859 0.532804 O\n0.462099 0.850141 0.032804 O\n0.157239 0.800779 0.677849 O\n0.842761 0.699221 0.177849 O\n0.342761 0.300779 0.322151 O\n0.657239 0.199221 0.822151 O\n0.842761 0.199221 0.322151 O\n0.157239 0.300779 0.822151 O\n0.657239 0.699221 0.677849 O\n0.342761 0.800779 0.177849 O\n0.270438 0.963546 0.615556 O\n0.729562 0.536454 0.115556 O\n0.229562 0.463546 0.384444 O\n0.770438 0.036454 0.884444 O\n0.729562 0.036454 0.384444 O\n0.270438 0.463546 0.884444 O\n0.770438 0.536454 0.615556 O\n0.229562 0.963546 0.115556 O\n0.902608 0.920711 0.667026 O\n0.097392 0.579289 0.167026 O\n0.597392 0.420711 0.332974 O\n0.402608 0.079289 0.832974 O\n0.097392 0.079289 0.332974 O\n0.902608 0.420711 0.832974 O\n0.402608 0.579289 0.667026 O\n0.597392 0.920711 0.167026 O\n0.120276 0.790004 0.905797 O\n0.879724 0.709996 0.405797 O\n0.379724 0.290004 0.094203 O\n0.620276 0.209996 0.594203 O\n0.879724 0.209996 0.094203 O\n0.120276 0.290004 0.594203 O\n0.620276 0.709996 0.905797 O\n0.379724 0.790004 0.405797 O\n0.711254 0.974718 0.927553 O\n0.288746 0.525282 0.427553 O\n0.788746 0.474718 0.072447 O\n0.211254 0.025282 0.572447 O\n0.288746 0.025282 0.072447 O\n0.711254 0.474718 0.572447 O\n0.211254 0.525282 0.927553 O\n0.788746 0.974718 0.427553 O\n0.044156 0.045544 0.773641 O\n0.955844 0.454456 0.273641 O\n0.455844 0.545544 0.226359 O\n0.544156 0.954456 0.726359 O\n0.955844 0.954456 0.226359 O\n0.044156 0.545544 0.726359 O\n0.544156 0.454456 0.773641 O\n0.455844 0.045544 0.273641 O\n0.502541 0.892345 0.762732 O\n0.497459 0.607655 0.262732 O\n0.997459 0.392345 0.237268 O\n0.002541 0.107655 0.737268 O\n0.497459 0.107655 0.237268 O\n0.502541 0.392345 0.737268 O\n0.002541 0.607655 0.762732 O\n0.997459 0.892345 0.262732 O\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Rb",
"V",
"O"
],
"chemical_system": "O-Rb-V",
"density": 2.633066120784035,
"density_atomic": 0.04370843342543916,
"volume": 2196.372472689129,
"volume_molar": 13.777983533253323,
"formula_full": "Rb24 V8 O64",
"formula_reduced": "Rb3VO8",
"formula_anonymous": "AB3C8",
"energy": -526.22157388,
"energy_per_atom": -5.481474727916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.31757388,
"band_gap": 0.0871,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.6396612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.950000Z",
"spacegroup": 61
}
]
}