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=11497",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=11495",
"results": [
{
"id": "mp-1518115",
"created_at": "2022-09-04T14:47:17.767512Z",
"structure_string": "Sr4 Ce4 Eu4 Ni4 O24\n1.0\n8.492964 0.000000 0.000000\n0.000000 9.018312 0.000000\n0.000000 0.000000 8.854036\nSr Ce Eu Ni O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.747366 0.744087 0.746768 Ce\n0.252634 0.255913 0.746768 Ce\n0.252634 0.744087 0.253232 Ce\n0.747366 0.255913 0.253232 Ce\n0.500000 -0.000000 0.500000 Eu\n0.500000 -0.000000 0.000000 Eu\n-0.000000 -0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250713 0.250902 0.250378 Ni\n0.749287 0.749098 0.250378 Ni\n0.749287 0.250902 0.749622 Ni\n0.250713 0.749098 0.749622 Ni\n0.018445 0.217790 0.273341 O\n0.981555 0.782210 0.273341 O\n0.981555 0.217790 0.726659 O\n0.018445 0.782210 0.726659 O\n0.281187 0.011789 0.215540 O\n0.281187 0.988211 0.784460 O\n0.718813 0.988211 0.215540 O\n0.718813 0.011789 0.784460 O\n0.218884 0.271726 0.011748 O\n0.781116 0.271726 0.988252 O\n0.218884 0.728274 0.988252 O\n0.781116 0.728274 0.011748 O\n0.482386 0.277133 0.224401 O\n0.517614 0.722867 0.224401 O\n0.517614 0.277133 0.775599 O\n0.482386 0.722867 0.775599 O\n0.226009 0.488648 0.281463 O\n0.226009 0.511352 0.718537 O\n0.773991 0.511352 0.281463 O\n0.773991 0.488648 0.718537 O\n0.287220 0.218788 0.489037 O\n0.712780 0.218788 0.510963 O\n0.287220 0.781212 0.510963 O\n0.712780 0.781212 0.489037 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ce",
"Eu",
"Ni",
"O"
],
"chemical_system": "Ce-Eu-Ni-O-Sr",
"density": 5.234092892061037,
"density_atomic": 0.05898399287898055,
"volume": 678.1500886531936,
"volume_molar": 10.209788225690026,
"formula_full": "Sr4 Ce4 Eu4 Ni4 O24",
"formula_reduced": "SrCeEuNiO6",
"formula_anonymous": "ABCDE6",
"energy": -306.01062248,
"energy_per_atom": -7.6502655619999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.35862248,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8451611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.383000Z",
"spacegroup": 16
},
{
"id": "mp-766694",
"created_at": "2022-09-04T14:47:19.581708Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n8.355935 0.037936 -0.018975\n0.817041 9.859318 0.023108\n-0.014416 0.016210 6.396406\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.102581 0.389012 0.252986 Li\n0.096252 0.878909 0.253984 Li\n0.275398 0.131852 0.490214 Li\n0.275577 0.611727 0.006204 Li\n0.276039 0.611260 0.491429 Li\n0.344427 0.399206 0.747966 Li\n0.718613 0.379478 0.527786 Li\n0.718125 0.379048 0.972674 Li\n0.722418 0.873822 0.522231 Li\n0.723494 0.873744 0.978813 Li\n0.905471 0.118564 0.750577 Li\n0.898793 0.613936 0.749192 Li\n0.272739 0.137689 0.005087 Ni\n0.334190 0.893883 0.749035 Ni\n0.666809 0.103488 0.249553 Ni\n0.667368 0.603060 0.249014 Ni\n0.410893 0.361665 0.247014 P\n0.415291 0.863502 0.250866 P\n0.590059 0.141398 0.752397 P\n0.583272 0.641468 0.749510 P\n0.037574 0.349716 0.757952 C\n0.040660 0.851267 0.751669 C\n0.960935 0.147805 0.246064 C\n0.960250 0.648779 0.249827 C\n0.072427 0.472281 0.750232 O\n0.110031 0.180700 0.240202 O\n0.077493 0.976137 0.751527 O\n0.151403 0.249176 0.768725 O\n0.108368 0.677729 0.249994 O\n0.158349 0.756548 0.752650 O\n0.307442 0.410834 0.057749 O\n0.309593 0.403675 0.439958 O\n0.309551 0.923219 0.062447 O\n0.309055 0.914606 0.437466 O\n0.419102 0.087052 0.756815 O\n0.434083 0.199674 0.235521 O\n0.418128 0.587843 0.748365 O\n0.436408 0.706538 0.242421 O\n0.568573 0.296633 0.751626 O\n0.580542 0.412078 0.250048 O\n0.563822 0.800560 0.750161 O\n0.582778 0.916401 0.250991 O\n0.695438 0.084751 0.938612 O\n0.686560 0.083630 0.561990 O\n0.690240 0.590854 0.562043 O\n0.691385 0.589465 0.937010 O\n0.845496 0.242710 0.252469 O\n0.889398 0.318341 0.750285 O\n0.843720 0.745162 0.249277 O\n0.927646 0.023425 0.248968 O\n0.893601 0.820865 0.749934 O\n0.922139 0.524836 0.250469 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.956897373138453,
"density_atomic": 0.09871743018707863,
"volume": 526.7560136184178,
"volume_molar": 6.1003824234357475,
"formula_full": "Li12 Ni4 P4 C4 O28",
"formula_reduced": "Li3NiPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -361.44614052,
"energy_per_atom": -6.950887317692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.04614052,
"band_gap": 2.9358000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.553000Z",
"spacegroup": 1
},
{
"id": "mp-1519712",
"created_at": "2022-09-04T14:47:10.477139Z",
"structure_string": "K1 Sr1 Pr1 Nb1 O6\n1.0\n0.000000 -4.358558 -4.358558\n4.358558 -0.000000 -4.358558\n4.358558 -4.358558 0.000000\nK Sr Pr Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n0.000000 -0.000000 -0.000000 Nb\n0.769215 0.230785 0.230785 O\n0.230785 0.769215 0.769215 O\n0.769215 0.230785 0.769215 O\n0.230785 0.769215 0.230785 O\n0.769215 0.769215 0.230785 O\n0.230785 0.230785 0.769215 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Pr",
"Nb",
"O"
],
"chemical_system": "K-Nb-O-Pr-Sr",
"density": 4.577820151198007,
"density_atomic": 0.06038673039045294,
"volume": 165.5992953309654,
"volume_molar": 9.972622662398845,
"formula_full": "K1 Sr1 Pr1 Nb1 O6",
"formula_reduced": "KSrPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -76.35058106,
"energy_per_atom": -7.635058106,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.22858106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.199000Z",
"spacegroup": 216
},
{
"id": "mp-1016213",
"created_at": "2022-09-04T14:47:20.499319Z",
"structure_string": "Sn6 H16 C4 N2 O14\n1.0\n6.963318 0.000000 0.000000\n0.000000 8.296222 0.000000\n0.000000 1.280222 9.166786\nSn H C N O\n6 16 4 2 14\ndirect\n0.314798 0.702070 0.665506 Sn\n0.100434 0.981748 0.422236 Sn\n0.819677 0.598191 0.578273 Sn\n0.600434 0.018252 0.577764 Sn\n0.319677 0.401809 0.421727 Sn\n0.814798 0.297930 0.334494 Sn\n0.039664 0.308727 0.002514 H\n0.539664 0.691273 0.997486 H\n0.598164 0.966477 0.021759 H\n0.098164 0.033523 0.978241 H\n0.638198 0.626907 0.160314 H\n0.969573 0.136197 0.822527 H\n0.138198 0.373093 0.839686 H\n0.355900 0.411028 0.036394 H\n0.469573 0.863803 0.177473 H\n0.452934 0.271542 0.921200 H\n0.344975 0.193584 0.093164 H\n0.723939 0.905794 0.189891 H\n0.223939 0.094206 0.810109 H\n0.855900 0.588972 0.963606 H\n0.844975 0.806416 0.906836 H\n0.952934 0.728458 0.078800 H\n0.840803 0.708701 0.999763 C\n0.340803 0.291299 0.000237 C\n0.106938 0.124381 0.881031 C\n0.606938 0.875619 0.118969 C\n0.149450 0.284390 0.930080 N\n0.649450 0.715610 0.069920 N\n0.667426 0.057026 0.772365 O\n0.167426 0.942974 0.227635 O\n0.814709 0.042294 0.424155 O\n0.826485 0.311579 0.127494 O\n0.314709 0.957706 0.575845 O\n0.806853 0.526335 0.383570 O\n0.598423 0.759270 0.579140 O\n0.851925 0.443411 0.749121 O\n0.544012 0.240685 0.441952 O\n0.098423 0.240730 0.420860 O\n0.306853 0.473665 0.616430 O\n0.044012 0.759315 0.558048 O\n0.351925 0.556589 0.250879 O\n0.326485 0.688421 0.872506 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Sn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn",
"density": 3.2248698466708254,
"density_atomic": 0.0793113977501766,
"volume": 529.5581869871469,
"volume_molar": 7.593033196778569,
"formula_full": "Sn6 H16 C4 N2 O14",
"formula_reduced": "Sn3H8C2NO7",
"formula_anonymous": "AB2C3D7E8",
"energy": -237.52833111,
"energy_per_atom": -5.655436455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.18833111000004,
"band_gap": 0.0666999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.500000Z",
"spacegroup": 4
},
{
"id": "mp-1332820",
"created_at": "2022-09-04T14:47:16.788061Z",
"structure_string": "Li8 Mn2 V2 P6 O24\n1.0\n8.450986 0.000000 0.000000\n-4.147578 7.364797 0.000000\n-0.089746 -4.846976 7.904506\nLi Mn V P O\n8 2 2 6 24\ndirect\n0.599960 0.673981 0.136190 Li\n0.961643 0.268696 0.100761 Li\n0.190638 0.921896 0.144865 Li\n0.803034 0.259869 0.407048 Li\n0.212751 0.737630 0.587234 Li\n0.804230 0.075912 0.852298 Li\n0.036586 0.728578 0.902748 Li\n0.405272 0.334317 0.862985 Li\n0.317634 0.656237 0.033777 Mn\n0.710661 0.848645 0.437899 Mn\n0.289474 0.146964 0.559135 V\n0.683308 0.343137 0.965054 V\n0.791400 0.530581 0.251051 P\n0.212604 0.258766 0.249769 P\n0.506482 0.960715 0.241617 P\n0.488382 0.048228 0.758102 P\n0.801665 0.747535 0.750494 P\n0.196283 0.454288 0.748189 P\n0.740218 0.529899 0.106283 O\n0.318257 0.474936 0.196116 O\n0.956805 0.476398 0.201118 O\n0.347013 0.203752 0.101837 O\n0.693497 0.160793 0.099091 O\n0.986297 0.155384 0.275105 O\n0.590827 0.381260 0.419932 O\n0.198405 0.193773 0.412976 O\n0.345138 0.844455 0.189450 O\n0.617650 0.864647 0.251427 O\n0.395690 0.990302 0.413598 O\n0.884173 0.735828 0.260295 O\n0.114921 0.252892 0.724291 O\n0.617255 0.026989 0.589955 O\n0.386543 0.151432 0.735217 O\n0.642970 0.167314 0.819903 O\n0.807093 0.791888 0.591363 O\n0.379411 0.617250 0.585557 O\n0.036308 0.854833 0.717998 O\n0.299480 0.854181 0.899696 O\n0.674901 0.804797 0.897573 O\n0.014180 0.493598 0.813079 O\n0.693601 0.527736 0.818786 O\n0.247355 0.449685 0.890137 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.825474948284833,
"density_atomic": 0.08537021871294184,
"volume": 491.97484360705914,
"volume_molar": 7.054147044239753,
"formula_full": "Li8 Mn2 V2 P6 O24",
"formula_reduced": "Li4MnV(PO4)3",
"formula_anonymous": "ABC3D4E12",
"energy": -166.11722228,
"energy_per_atom": -3.955171959047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.51722228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7846901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.217000Z",
"spacegroup": 1
},
{
"id": "mp-555706",
"created_at": "2022-09-04T14:47:23.913953Z",
"structure_string": "Li4 Al4 Si4 H8 O20\n1.0\n4.796556 0.000000 0.000000\n0.000000 9.028016 0.000000\n0.000000 0.000000 11.744496\nLi Al Si H O\n4 4 4 8 20\ndirect\n0.379768 0.587490 0.809822 Li\n0.379768 0.912510 0.309822 Li\n0.879768 0.087490 0.690178 Li\n0.879768 0.412510 0.190178 Li\n0.355719 0.043949 0.859183 Al\n0.855719 0.956051 0.140817 Al\n0.355719 0.456051 0.359183 Al\n0.855719 0.543949 0.640817 Al\n0.768257 0.880973 0.885925 Si\n0.268257 0.380973 0.614075 Si\n0.268257 0.119027 0.114075 Si\n0.768257 0.619027 0.385925 Si\n0.885187 0.853777 0.551538 H\n0.209471 0.489246 0.990187 H\n0.709471 0.989246 0.509813 H\n0.385187 0.146223 0.448462 H\n0.709471 0.510754 0.009813 H\n0.385187 0.353777 0.948462 H\n0.885187 0.646223 0.051538 H\n0.209471 0.010754 0.490187 H\n0.972750 0.634080 0.768574 O\n0.523358 0.474386 0.673868 O\n0.883679 0.963977 0.552181 O\n0.472750 0.365920 0.231426 O\n0.712319 0.774363 0.307911 O\n0.472750 0.134080 0.731426 O\n0.212319 0.274363 0.192089 O\n0.350392 0.161223 0.981057 O\n0.383679 0.036023 0.447819 O\n0.350392 0.338777 0.481057 O\n0.850392 0.661223 0.518943 O\n0.850392 0.838777 0.018943 O\n0.883679 0.536023 0.052181 O\n0.972750 0.865920 0.268574 O\n0.712319 0.725637 0.807911 O\n0.212319 0.225637 0.692089 O\n0.023358 0.974386 0.826132 O\n0.023358 0.525614 0.326132 O\n0.523358 0.025614 0.173868 O\n0.383679 0.463977 0.947819 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Li-O-Si",
"density": 1.8809551566141633,
"density_atomic": 0.07865091287018659,
"volume": 508.57642384926976,
"volume_molar": 7.656797029094308,
"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -250.42633823,
"energy_per_atom": -6.26065845575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.68633823,
"band_gap": 1.6610999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.894000Z",
"spacegroup": 33
},
{
"id": "mp-1517038",
"created_at": "2022-09-04T14:47:21.003361Z",
"structure_string": "Na4 Pr4 Eu4 W4 O24\n1.0\n8.077449 0.000000 0.000000\n0.000000 8.031925 0.000000\n0.000000 0.000000 8.072842\nNa Pr Eu W O\n4 4 4 4 24\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.750000 Na\n0.250000 0.750000 0.250000 Na\n0.750000 0.250000 0.250000 Na\n0.500000 -0.000000 0.500000 Pr\n0.500000 0.500000 -0.000000 Pr\n-0.000000 0.500000 -0.000000 Pr\n-0.000000 -0.000000 0.500000 Pr\n-0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 -0.000000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.018008 0.189525 0.296445 O\n0.981992 0.810475 0.296445 O\n0.981992 0.189525 0.703555 O\n0.018008 0.810475 0.703555 O\n0.296069 0.019316 0.192952 O\n0.296069 0.980684 0.807048 O\n0.703931 0.980684 0.192952 O\n0.703931 0.019316 0.807048 O\n0.190326 0.298064 0.017166 O\n0.809674 0.298064 0.982834 O\n0.190326 0.701936 0.982834 O\n0.809674 0.701936 0.017166 O\n0.481992 0.310475 0.203555 O\n0.518008 0.689525 0.203555 O\n0.518008 0.310475 0.796445 O\n0.481992 0.689525 0.796445 O\n0.203931 0.480684 0.307048 O\n0.203931 0.519316 0.692952 O\n0.796069 0.519316 0.307048 O\n0.796069 0.480684 0.692952 O\n0.309674 0.201936 0.482834 O\n0.690326 0.201936 0.517166 O\n0.309674 0.798064 0.517166 O\n0.690326 0.798064 0.482834 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-Na-O-Pr-W",
"density": 7.5546574557055,
"density_atomic": 0.07637296819812552,
"volume": 523.7455207480302,
"volume_molar": 7.885173120910347,
"formula_full": "Na4 Pr4 Eu4 W4 O24",
"formula_reduced": "NaPrEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -346.42907778999995,
"energy_per_atom": -8.66072694475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.18907779,
"band_gap": 0.1032999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9773272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.790000Z",
"spacegroup": 48
},
{
"id": "mp-759729",
"created_at": "2022-09-04T14:47:21.258833Z",
"structure_string": "V3 Cu2 Sb1 P6 O24\n1.0\n7.542697 -4.316083 0.000000\n7.542697 4.316083 0.000000\n5.072947 0.000000 7.055923\nV Cu Sb P O\n3 2 1 6 24\ndirect\n0.357633 0.357633 0.357633 V\n0.142456 0.142456 0.142456 V\n0.641497 0.641497 0.641497 V\n0.004055 0.004055 0.004055 Cu\n0.499670 0.499670 0.499670 Cu\n0.857193 0.857193 0.857193 Sb\n0.041238 0.455730 0.747871 P\n0.455730 0.747871 0.041238 P\n0.747871 0.041238 0.455730 P\n0.253173 0.959904 0.536276 P\n0.536276 0.253173 0.959904 P\n0.959904 0.536276 0.253173 P\n0.496209 0.698466 0.877048 O\n0.698466 0.877048 0.496209 O\n0.877048 0.496209 0.698466 O\n0.058111 0.268444 0.917483 O\n0.012402 0.619537 0.800283 O\n0.231815 0.441922 0.582282 O\n0.268444 0.917483 0.058111 O\n0.441922 0.582282 0.231815 O\n0.196041 0.993151 0.379811 O\n0.582282 0.231815 0.441922 O\n0.081790 0.942738 0.733760 O\n0.379811 0.196041 0.993151 O\n0.619537 0.800283 0.012402 O\n0.917483 0.058111 0.268444 O\n0.415721 0.766729 0.560587 O\n0.800283 0.012402 0.619537 O\n0.560587 0.415721 0.766729 O\n0.733760 0.081790 0.942738 O\n0.766729 0.560587 0.415721 O\n0.993151 0.379811 0.196041 O\n0.942738 0.733760 0.081790 O\n0.120878 0.507821 0.300261 O\n0.300261 0.120878 0.507821 O\n0.507821 0.300261 0.120878 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"V",
"Cu",
"Sb",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sb-V",
"density": 3.5115084099029548,
"density_atomic": 0.07836140653578053,
"volume": 459.40982419147974,
"volume_molar": 7.685085077244289,
"formula_full": "V3 Cu2 Sb1 P6 O24",
"formula_reduced": "V3Cu2Sb(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -276.3448048,
"energy_per_atom": -7.676244577777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.7568048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.114000Z",
"spacegroup": 146
},
{
"id": "mp-1517627",
"created_at": "2022-09-04T14:47:20.624773Z",
"structure_string": "K1 Sr1 Nb1 Bi1 O6\n1.0\n0.000000 -4.232327 -4.232327\n4.232327 0.000000 -4.232327\n4.232327 -4.232327 0.000000\nK Sr Nb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Bi\n0.737135 0.262865 0.262865 O\n0.262865 0.737135 0.737135 O\n0.737135 0.262865 0.737135 O\n0.262865 0.737135 0.262865 O\n0.737135 0.737135 0.262865 O\n0.262865 0.262865 0.737135 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-K-Nb-O-Sr",
"density": 5.7452769462800335,
"density_atomic": 0.0659526665606013,
"volume": 151.62389212589906,
"volume_molar": 9.131004209612197,
"formula_full": "K1 Sr1 Nb1 Bi1 O6",
"formula_reduced": "KSrNbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -71.22233949,
"energy_per_atom": -7.122233949,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.10033949,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001797,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.218000Z",
"spacegroup": 216
},
{
"id": "mp-41219",
"created_at": "2022-09-04T14:47:17.616497Z",
"structure_string": "Ba1 Li1 Pr1 Te1 O6\n1.0\n0.000000 4.033819 4.033819\n4.033819 0.000000 4.033819\n4.033819 4.033819 0.000000\nBa Li Pr Te O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Te\n0.740578 0.259422 0.259422 O\n0.259422 0.259422 0.740578 O\n0.259422 0.740578 0.259422 O\n0.740578 0.259422 0.740578 O\n0.740578 0.740578 0.259422 O\n0.259422 0.740578 0.740578 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Li",
"Pr",
"Te",
"O"
],
"chemical_system": "Ba-Li-O-Pr-Te",
"density": 6.43566048738288,
"density_atomic": 0.07617645928463113,
"volume": 131.27415075351942,
"volume_molar": 7.90551413987154,
"formula_full": "Ba1 Li1 Pr1 Te1 O6",
"formula_reduced": "BaLiPrTeO6",
"formula_anonymous": "ABCDE6",
"energy": -67.55882215,
"energy_per_atom": -6.755882215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.43682215,
"band_gap": 3.1399,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.132000Z",
"spacegroup": 216
},
{
"id": "mp-1177492",
"created_at": "2022-09-04T14:47:18.210163Z",
"structure_string": "Li9 V6 P12 H6 O48\n1.0\n7.886673 0.000000 0.000000\n0.013751 8.096046 0.000000\n2.443897 0.064845 13.563933\nLi V P H O\n9 6 12 6 48\ndirect\n0.977297 0.867600 0.179256 Li\n0.694872 0.134214 0.147909 Li\n0.198729 0.370057 0.152246 Li\n0.856656 0.367162 0.487125 Li\n0.633524 0.869746 0.514552 Li\n0.140007 0.634235 0.517993 Li\n0.796418 0.632790 0.852424 Li\n0.307351 0.867959 0.848097 Li\n0.025872 0.132943 0.815772 Li\n0.822390 0.504075 0.166527 V\n0.336142 0.997011 0.167197 V\n0.497313 0.495295 0.498498 V\n0.011020 0.003228 0.501193 V\n0.666751 0.004474 0.834127 V\n0.169721 0.497125 0.831763 V\n0.726654 0.847659 0.044294 P\n0.215733 0.650253 0.044210 P\n0.945470 0.156618 0.289809 P\n0.888654 0.656927 0.376625 P\n0.444669 0.349882 0.287364 P\n0.387512 0.850225 0.379108 P\n0.620944 0.151140 0.621225 P\n0.548713 0.652494 0.711873 P\n0.106133 0.347050 0.622931 P\n0.058193 0.847566 0.712593 P\n0.779889 0.352999 0.954402 P\n0.277592 0.157928 0.956057 P\n0.481283 0.510298 0.006670 H\n0.675634 0.010520 0.329103 H\n0.157502 0.510457 0.337467 H\n0.808569 0.506006 0.674702 H\n0.362262 0.010738 0.656202 H\n0.014754 0.009118 0.994271 H\n0.887335 0.943944 0.062796 O\n0.793195 0.330496 0.066109 O\n0.729876 0.674609 0.091874 O\n0.570681 0.952530 0.093325 O\n0.374171 0.547143 0.061381 O\n0.948709 0.324446 0.236059 O\n0.279007 0.175567 0.067221 O\n0.883961 0.678104 0.265206 O\n0.210153 0.817982 0.095466 O\n0.778542 0.062966 0.272466 O\n0.057412 0.545180 0.094863 O\n0.613542 0.451978 0.238000 O\n0.460842 0.185093 0.230882 O\n0.951453 0.177773 0.400981 O\n0.372611 0.834186 0.270347 O\n0.281069 0.438978 0.271021 O\n0.885051 0.824362 0.430360 O\n0.095811 0.046831 0.240438 O\n0.737664 0.547324 0.425505 O\n0.551502 0.939033 0.395196 O\n0.458722 0.333154 0.396399 O\n0.372329 0.685040 0.435901 O\n0.945222 0.442952 0.605503 O\n0.219454 0.952310 0.428641 O\n0.778590 0.043776 0.569093 O\n0.055382 0.563025 0.394424 O\n0.626327 0.317163 0.567602 O\n0.549903 0.671619 0.600567 O\n0.462660 0.048084 0.601206 O\n0.262500 0.450650 0.573663 O\n0.901967 0.953105 0.760318 O\n0.102857 0.172765 0.577665 O\n0.714422 0.561553 0.730642 O\n0.626786 0.167337 0.730754 O\n0.049981 0.826665 0.600487 O\n0.540724 0.815442 0.768671 O\n0.384227 0.550251 0.757386 O\n0.945415 0.456076 0.904920 O\n0.220482 0.939330 0.729909 O\n0.792377 0.183679 0.903942 O\n0.116984 0.326657 0.734811 O\n0.719400 0.828554 0.933267 O\n0.048161 0.674971 0.763424 O\n0.626051 0.456434 0.939057 O\n0.429222 0.049861 0.906739 O\n0.270708 0.327221 0.906189 O\n0.210144 0.671211 0.932423 O\n0.114248 0.059131 0.936562 O\n",
"nsites": 81,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.902494918203318,
"density_atomic": 0.09352604762082033,
"volume": 866.0688873370948,
"volume_molar": 6.438998453580947,
"formula_full": "Li9 V6 P12 H6 O48",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -599.94960413,
"energy_per_atom": -7.40678523617284,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -556.77360413,
"band_gap": 1.0953999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0291925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.865000Z",
"spacegroup": 1
},
{
"id": "mp-505661",
"created_at": "2022-09-04T14:47:23.910875Z",
"structure_string": "Cs4 Rb2 Fe2 C12 N12\n1.0\n8.356680 0.000000 0.000000\n0.000000 7.857654 0.000000\n0.000000 7.767143 11.389136\nCs Rb Fe C N\n4 2 2 12 12\ndirect\n0.929823 0.727020 0.751818 Cs\n0.429823 0.272980 0.748182 Cs\n0.070177 0.272980 0.248182 Cs\n0.570177 0.727020 0.251818 Cs\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.027722 0.080771 0.841860 C\n0.527722 0.919229 0.658140 C\n0.972278 0.919229 0.158140 C\n0.472278 0.080771 0.341860 C\n0.119006 0.235398 0.966135 C\n0.619006 0.764602 0.533865 C\n0.880994 0.764602 0.033865 C\n0.380994 0.235398 0.466135 C\n0.193065 0.841435 0.044308 C\n0.693065 0.158565 0.455692 C\n0.806935 0.158565 0.955692 C\n0.306935 0.841435 0.544308 C\n0.047830 0.128764 0.744890 N\n0.547830 0.871236 0.755110 N\n0.952170 0.871236 0.255110 N\n0.452170 0.128764 0.244890 N\n0.190529 0.382779 0.943526 N\n0.690529 0.617221 0.556474 N\n0.809471 0.617221 0.056474 N\n0.309471 0.382779 0.443526 N\n0.310952 0.742047 0.072299 N\n0.810952 0.257953 0.427701 N\n0.689048 0.257953 0.927701 N\n0.189048 0.742047 0.572299 N\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Cs",
"Rb",
"Fe",
"C",
"N"
],
"chemical_system": "C-Cs-Fe-N-Rb",
"density": 2.5011858182884685,
"density_atomic": 0.042789038311775274,
"volume": 747.8550877174961,
"volume_molar": 14.074026894740339,
"formula_full": "Cs4 Rb2 Fe2 C12 N12",
"formula_reduced": "Cs2RbFe(CN)6",
"formula_anonymous": "ABC2D6E6",
"energy": -241.78827754,
"energy_per_atom": -7.555883673125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -237.45627754,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:04.497000Z",
"spacegroup": 14
}
]
}