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=12144",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12142",
"results": [
{
"id": "mp-685513",
"created_at": "2022-09-04T14:48:06.034063Z",
"structure_string": "Pr24 Mn4 S40\n1.0\n7.442398 0.000000 0.000000\n-2.399535 7.058503 0.000000\n-2.744606 -3.308497 30.329580\nPr Mn S\n24 4 40\ndirect\n0.820264 0.196559 0.025744 Pr\n0.003894 0.636388 0.126059 Pr\n0.423149 0.792115 0.224383 Pr\n0.466733 0.589091 0.076338 Pr\n0.603647 0.237427 0.325827 Pr\n0.023347 0.382815 0.431141 Pr\n0.823566 0.081007 0.150711 Pr\n0.074753 0.200638 0.272161 Pr\n0.186086 0.825574 0.524406 Pr\n0.634295 0.006463 0.623941 Pr\n0.424127 0.674677 0.349499 Pr\n0.677322 0.810673 0.472885 Pr\n0.012035 0.878862 0.373324 Pr\n0.802699 0.429273 0.724471 Pr\n0.225221 0.598179 0.826491 Pr\n0.269432 0.396746 0.669787 Pr\n0.596463 0.457403 0.569455 Pr\n0.400740 0.019417 0.924538 Pr\n0.628402 0.875669 0.753982 Pr\n0.189818 0.076195 0.779235 Pr\n0.079803 0.823111 0.648639 Pr\n0.214475 0.456799 0.949529 Pr\n0.805314 0.685745 0.973936 Pr\n0.682856 0.428123 0.852866 Pr\n0.406216 0.257141 0.172205 Mn\n0.283318 0.031453 0.051245 Mn\n0.857055 0.602313 0.248138 Mn\n0.471413 0.239011 0.456677 Mn\n0.182313 0.287208 0.107166 S\n0.671976 0.312317 0.100665 S\n0.665506 0.645323 0.177238 S\n0.269531 0.915179 0.299971 S\n0.127517 0.988660 0.195050 S\n0.841935 0.855141 0.072745 S\n0.655077 0.179287 0.225162 S\n0.081012 0.572394 0.030712 S\n0.388509 0.890311 0.122944 S\n0.982315 0.495993 0.319888 S\n0.266231 0.266541 0.372469 S\n0.846000 0.508467 0.498124 S\n0.711998 0.568496 0.396033 S\n0.447120 0.459670 0.271646 S\n0.276412 0.759337 0.426768 S\n0.066826 0.474740 0.203951 S\n0.562788 0.086029 0.521844 S\n0.847767 0.841309 0.571399 S\n0.458266 0.100721 0.701482 S\n0.303751 0.141092 0.600402 S\n0.762993 0.890947 0.296730 S\n0.060802 0.049140 0.466423 S\n0.891045 0.399356 0.631832 S\n0.681841 0.060927 0.400591 S\n0.459544 0.456996 0.770925 S\n0.054612 0.692430 0.901702 S\n0.902529 0.739883 0.799032 S\n0.370897 0.490714 0.494476 S\n0.655353 0.667937 0.672801 S\n0.475821 0.984454 0.829245 S\n0.314358 0.665192 0.600389 S\n0.194310 0.687088 0.729023 S\n0.088141 0.061708 0.983474 S\n0.511362 0.371392 0.000119 S\n0.957362 0.099152 0.699504 S\n0.267758 0.263594 0.869861 S\n0.899711 0.257118 0.798368 S\n0.788950 0.289419 0.932721 S\n0.541884 0.697251 0.901612 S\n0.481438 0.863218 0.002898 S\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Mn",
"S"
],
"chemical_system": "Mn-Pr-S",
"density": 5.09031824591138,
"density_atomic": 0.04267927383553285,
"volume": 1593.2792170279677,
"volume_molar": 14.110223110183838,
"formula_full": "Pr24 Mn4 S40",
"formula_reduced": "Pr6MnS10",
"formula_anonymous": "AB6C10",
"energy": -461.30839872,
"energy_per_atom": -6.78394704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.18839872,
"band_gap": 1.1401000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.178000Z",
"spacegroup": 1
},
{
"id": "mp-1180803",
"created_at": "2022-09-04T14:48:05.780553Z",
"structure_string": "Li18 C18 O36\n1.0\n7.795628 -13.502424 0.000000\n7.795628 13.502424 0.000000\n0.000000 0.000000 5.574097\nLi C O\n18 18 36\ndirect\n0.196666 0.535573 0.270990 Li\n0.338908 0.803334 0.270990 Li\n0.464427 0.661092 0.270990 Li\n0.803334 0.464427 0.770990 Li\n0.661092 0.196666 0.770990 Li\n0.535573 0.338908 0.770990 Li\n0.021785 0.296591 0.553397 Li\n0.274805 0.978215 0.553397 Li\n0.703409 0.725195 0.553397 Li\n0.978215 0.703409 0.053397 Li\n0.725195 0.021785 0.053397 Li\n0.296591 0.274805 0.053397 Li\n0.859822 0.665185 0.522439 Li\n0.805363 0.140178 0.522439 Li\n0.334815 0.194637 0.522439 Li\n0.140178 0.334815 0.022439 Li\n0.194637 0.859822 0.022439 Li\n0.665185 0.805363 0.022439 Li\n0.146185 0.493289 0.750742 C\n0.347104 0.853815 0.750742 C\n0.506711 0.652896 0.750742 C\n0.853815 0.506711 0.250742 C\n0.652896 0.146185 0.250742 C\n0.493289 0.347104 0.250742 C\n0.867790 0.338355 0.713641 C\n0.470565 0.132210 0.713641 C\n0.661645 0.529435 0.713641 C\n0.132210 0.661645 0.213641 C\n0.529435 0.867790 0.213641 C\n0.338355 0.470565 0.213641 C\n0.977148 0.201730 0.040971 C\n0.224582 0.022852 0.040971 C\n0.798270 0.775418 0.040971 C\n0.022852 0.798270 0.540971 C\n0.775418 0.977148 0.540971 C\n0.201730 0.224582 0.540971 C\n0.123971 0.448413 0.553807 O\n0.324442 0.876029 0.553807 O\n0.551587 0.675558 0.553807 O\n0.876029 0.551587 0.053807 O\n0.675558 0.123971 0.053807 O\n0.448413 0.324442 0.053807 O\n0.859193 0.537455 0.461064 O\n0.678262 0.140807 0.461064 O\n0.462545 0.321738 0.461064 O\n0.140807 0.462545 0.961064 O\n0.321738 0.859193 0.961064 O\n0.537455 0.678262 0.961064 O\n0.787536 0.330534 0.779361 O\n0.542999 0.212464 0.779361 O\n0.669466 0.457001 0.779361 O\n0.212464 0.669466 0.279361 O\n0.457001 0.787536 0.279361 O\n0.330534 0.542999 0.279361 O\n0.888625 0.277301 0.624576 O\n0.388676 0.111375 0.624576 O\n0.722699 0.611324 0.624576 O\n0.111375 0.722699 0.124576 O\n0.611324 0.888625 0.124576 O\n0.277301 0.388676 0.124576 O\n0.798760 0.022158 0.344363 O\n0.223397 0.201240 0.344363 O\n0.977842 0.776603 0.344363 O\n0.201240 0.977842 0.844363 O\n0.776603 0.798760 0.844363 O\n0.022158 0.223397 0.844363 O\n0.009085 0.239130 0.243517 O\n0.230045 0.990915 0.243517 O\n0.760870 0.769955 0.243517 O\n0.990915 0.760870 0.743517 O\n0.769955 0.009085 0.743517 O\n0.239130 0.230045 0.743517 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Li",
"C",
"O"
],
"chemical_system": "C-Li-O",
"density": 1.2977848107917123,
"density_atomic": 0.06135714318390209,
"volume": 1173.457502481801,
"volume_molar": 9.814897577532577,
"formula_full": "Li18 C18 O36",
"formula_reduced": "LiCO2",
"formula_anonymous": "ABC2",
"energy": -488.17690156,
"energy_per_atom": -6.780234743888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.44490156,
"band_gap": 0.3933999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.072696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.565000Z",
"spacegroup": 173
},
{
"id": "mp-1033684",
"created_at": "2022-09-04T14:48:06.049638Z",
"structure_string": "Hf1 Mg14 Sb1 O16\n1.0\n9.059592 0.000000 0.000000\n-0.000000 9.059592 -0.000000\n0.000000 0.000000 4.282705\nHf Mg Sb O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Hf\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.258056 0.500000 Mg\n0.000000 0.741944 0.500000 Mg\n0.500000 0.236109 0.500000 Mg\n0.500000 0.763891 0.500000 Mg\n0.258056 0.000000 0.500000 Mg\n0.236109 0.500000 0.500000 Mg\n0.741944 0.000000 0.500000 Mg\n0.763891 0.500000 0.500000 Mg\n0.238344 0.238344 -0.000000 Mg\n0.238344 0.761656 0.000000 Mg\n0.761656 0.238344 -0.000000 Mg\n0.761656 0.761656 0.000000 Mg\n0.000000 0.000000 0.000000 Sb\n0.292025 0.000000 -0.000000 O\n0.267771 0.500000 -0.000000 O\n0.707975 0.000000 0.000000 O\n0.732229 0.500000 0.000000 O\n0.251815 0.251815 0.500000 O\n0.251815 0.748185 0.500000 O\n0.748185 0.251815 0.500000 O\n0.748185 0.748185 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.292025 0.000000 O\n0.000000 0.707975 -0.000000 O\n0.500000 0.267771 0.000000 O\n0.500000 0.732229 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Sb",
"O"
],
"chemical_system": "Hf-Mg-O-Sb",
"density": 4.235151882311314,
"density_atomic": 0.09103628748649094,
"volume": 351.5081829841594,
"volume_molar": 6.61509923819514,
"formula_full": "Hf1 Mg14 Sb1 O16",
"formula_reduced": "HfMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -202.3626099,
"energy_per_atom": -6.323831559375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.3706099,
"band_gap": 0.9016000000000012,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.9169454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.147000Z",
"spacegroup": 123
},
{
"id": "mp-1202060",
"created_at": "2022-09-04T14:48:06.381886Z",
"structure_string": "Fe4 C12 N4 Cl12 O8\n1.0\n6.826502 0.000000 0.000000\n0.000000 7.186851 0.000000\n0.000000 0.000000 18.194395\nFe C N Cl O\n4 12 4 12 8\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.497521 0.750000 0.147536 C\n0.002479 0.750000 0.647536 C\n0.502479 0.250000 0.852464 C\n0.997521 0.250000 0.352464 C\n0.815695 0.652237 0.227929 C\n0.684305 0.847763 0.727929 C\n0.184305 0.152237 0.772071 C\n0.315695 0.347763 0.272071 C\n0.184305 0.347763 0.772071 C\n0.315695 0.152237 0.272071 C\n0.815695 0.847763 0.227929 C\n0.684305 0.652237 0.727929 C\n0.651047 0.750000 0.180025 N\n0.848953 0.750000 0.680025 N\n0.348953 0.250000 0.819975 N\n0.151047 0.250000 0.319975 N\n0.075304 0.750000 0.915557 Cl\n0.424696 0.750000 0.415557 Cl\n0.924696 0.250000 0.084443 Cl\n0.575304 0.250000 0.584443 Cl\n0.040027 0.750000 0.171026 Cl\n0.459973 0.750000 0.671026 Cl\n0.959973 0.250000 0.828974 Cl\n0.540027 0.250000 0.328974 Cl\n0.623835 0.750000 0.967208 Cl\n0.876165 0.750000 0.467208 Cl\n0.376165 0.250000 0.032792 Cl\n0.123835 0.250000 0.532792 Cl\n0.713859 0.568333 0.004376 O\n0.786141 0.931667 0.504376 O\n0.286141 0.068333 0.995624 O\n0.213859 0.431667 0.495624 O\n0.286141 0.431667 0.995624 O\n0.213859 0.068333 0.495624 O\n0.713859 0.931667 0.004376 O\n0.786141 0.568333 0.504376 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Fe",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Fe-N-O",
"density": 1.8174155654000936,
"density_atomic": 0.044811090158419435,
"volume": 892.6361723981515,
"volume_molar": 13.438951694123237,
"formula_full": "Fe4 C12 N4 Cl12 O8",
"formula_reduced": "FeC3NCl3O2",
"formula_anonymous": "ABC2D3E3",
"energy": -222.86098441,
"energy_per_atom": -5.57152461025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.52898441,
"band_gap": 0.1787,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.428000Z",
"spacegroup": 62
},
{
"id": "mp-16552",
"created_at": "2022-09-04T14:47:57.644721Z",
"structure_string": "Mn16 Ag16 P48 O144\n1.0\n14.811416 0.000000 0.000000\n0.000000 14.771869 0.000000\n0.000000 0.000000 14.786283\nMn Ag P O\n16 16 48 144\ndirect\n0.115744 0.865770 0.376549 Mn\n0.384256 0.134230 0.876549 Mn\n0.615744 0.634230 0.623451 Mn\n0.884256 0.365770 0.123451 Mn\n0.625926 0.123487 0.374909 Mn\n0.874074 0.876513 0.874909 Mn\n0.125926 0.376513 0.625091 Mn\n0.374074 0.623487 0.125091 Mn\n0.622191 0.873415 0.124613 Mn\n0.877809 0.126585 0.624613 Mn\n0.122191 0.626585 0.875387 Mn\n0.377809 0.373415 0.375387 Mn\n0.866926 0.614888 0.372646 Mn\n0.633074 0.385112 0.872646 Mn\n0.366926 0.885112 0.627354 Mn\n0.133074 0.114888 0.127354 Mn\n0.000887 0.508946 0.506822 Ag\n0.499113 0.491054 0.006822 Ag\n0.500887 0.991054 0.493178 Ag\n0.999113 0.008946 0.993178 Ag\n0.501863 0.494241 0.503088 Ag\n0.998137 0.505759 0.003088 Ag\n0.001863 0.005759 0.496912 Ag\n0.498137 0.994241 0.996912 Ag\n0.254441 0.755493 0.250877 Ag\n0.245559 0.244507 0.750877 Ag\n0.754441 0.744507 0.749123 Ag\n0.745559 0.255493 0.249123 Ag\n0.757721 0.755841 0.247959 Ag\n0.742279 0.244159 0.747959 Ag\n0.257721 0.744159 0.752041 Ag\n0.242279 0.255841 0.252041 Ag\n0.472358 0.024753 0.233270 P\n0.027642 0.975247 0.733270 P\n0.972358 0.475247 0.766730 P\n0.527642 0.524753 0.266730 P\n0.275205 0.003770 0.277679 P\n0.224795 0.996230 0.777679 P\n0.775205 0.496230 0.722321 P\n0.724795 0.503770 0.222321 P\n0.255995 0.024280 0.476103 P\n0.244005 0.975720 0.976103 P\n0.755995 0.475720 0.523897 P\n0.744005 0.524280 0.023897 P\n0.273391 0.223664 0.515049 P\n0.226609 0.776336 0.015049 P\n0.773391 0.276336 0.484951 P\n0.726609 0.723664 0.984951 P\n0.472326 0.234329 0.524431 P\n0.027674 0.765671 0.024431 P\n0.972326 0.265671 0.475569 P\n0.527674 0.734329 0.975569 P\n0.496592 0.276600 0.721898 P\n0.003408 0.723400 0.221898 P\n0.996592 0.223400 0.278102 P\n0.503408 0.776600 0.778102 P\n0.475296 0.475344 0.736952 P\n0.024704 0.524656 0.236952 P\n0.975296 0.024656 0.263048 P\n0.524704 0.975344 0.763048 P\n0.276303 0.493360 0.777515 P\n0.223697 0.506640 0.277515 P\n0.776303 0.006640 0.222485 P\n0.723697 0.993360 0.722485 P\n0.262593 0.475333 0.976347 P\n0.237407 0.524667 0.476347 P\n0.762593 0.024667 0.023653 P\n0.737407 0.975333 0.523653 P\n0.227407 0.275480 0.991464 P\n0.272593 0.724520 0.491464 P\n0.727407 0.224520 0.008536 P\n0.772593 0.775480 0.508536 P\n0.030091 0.253355 0.972457 P\n0.469909 0.746645 0.472457 P\n0.530091 0.246645 0.027543 P\n0.969909 0.753355 0.527543 P\n0.984364 0.275855 0.775530 P\n0.515636 0.724145 0.275530 P\n0.484364 0.224145 0.224470 P\n0.015636 0.775855 0.724470 P\n0.520545 0.974757 0.158865 O\n0.979455 0.025243 0.658865 O\n0.020545 0.525243 0.841135 O\n0.479455 0.474757 0.341135 O\n0.374040 0.978507 0.239423 O\n0.125960 0.021493 0.739423 O\n0.874040 0.521493 0.760577 O\n0.625960 0.478507 0.260577 O\n0.447015 0.124902 0.196711 O\n0.052985 0.875098 0.696711 O\n0.947015 0.375098 0.803289 O\n0.552985 0.624902 0.303289 O\n0.516700 0.030737 0.324445 O\n0.983300 0.969263 0.824445 O\n0.016700 0.469263 0.675555 O\n0.483300 0.530737 0.175555 O\n0.300548 0.040631 0.377460 O\n0.199452 0.959369 0.877460 O\n0.800548 0.459369 0.622540 O\n0.699452 0.540631 0.122540 O\n0.223950 0.916109 0.283156 O\n0.276050 0.083891 0.783156 O\n0.723950 0.583891 0.716844 O\n0.776050 0.416109 0.216844 O\n0.235835 0.081610 0.225668 O\n0.264165 0.918390 0.725668 O\n0.735835 0.418390 0.774332 O\n0.764165 0.581610 0.274332 O\n0.227339 0.125299 0.505428 O\n0.272661 0.874701 0.005428 O\n0.727339 0.374701 0.494572 O\n0.772661 0.625299 0.994572 O\n0.169964 0.970962 0.469340 O\n0.330036 0.029038 0.969340 O\n0.669964 0.529038 0.530660 O\n0.830036 0.470962 0.030660 O\n0.331126 0.991325 0.535670 O\n0.168874 0.008675 0.035670 O\n0.831126 0.508675 0.464330 O\n0.668874 0.491325 0.964330 O\n0.222180 0.270940 0.589263 O\n0.277820 0.729060 0.089263 O\n0.722180 0.229060 0.410737 O\n0.777820 0.770940 0.910737 O\n0.280487 0.268247 0.424171 O\n0.219513 0.731753 0.924171 O\n0.780487 0.231753 0.575829 O\n0.719513 0.768247 0.075829 O\n0.372906 0.198725 0.553552 O\n0.127094 0.801275 0.053552 O\n0.872906 0.301275 0.446448 O\n0.627094 0.698725 0.946448 O\n0.521233 0.242595 0.621351 O\n0.978767 0.757405 0.121351 O\n0.021233 0.257405 0.378649 O\n0.478767 0.742595 0.878649 O\n0.520004 0.160782 0.473506 O\n0.979996 0.839218 0.973506 O\n0.020004 0.339218 0.526494 O\n0.479996 0.660782 0.026494 O\n0.465783 0.326602 0.481634 O\n0.034217 0.673398 0.981634 O\n0.965783 0.173398 0.518366 O\n0.534217 0.826602 0.018366 O\n0.450704 0.374234 0.702043 O\n0.049296 0.625766 0.202043 O\n0.950704 0.125766 0.297957 O\n0.549296 0.874234 0.797957 O\n0.585471 0.287384 0.769896 O\n0.914529 0.712616 0.269896 O\n0.085471 0.212616 0.230104 O\n0.414529 0.787384 0.730104 O\n0.425388 0.217582 0.763352 O\n0.074612 0.782418 0.263352 O\n0.925388 0.282418 0.236648 O\n0.574612 0.717582 0.736648 O\n0.520178 0.471383 0.827798 O\n0.979822 0.528617 0.327798 O\n0.020178 0.028617 0.172202 O\n0.479822 0.971383 0.672202 O\n0.521908 0.525098 0.661295 O\n0.978092 0.474902 0.161295 O\n0.021908 0.974902 0.338705 O\n0.478092 0.025098 0.838705 O\n0.376417 0.519522 0.744047 O\n0.123583 0.480478 0.244047 O\n0.876417 0.980478 0.255953 O\n0.623583 0.019522 0.755953 O\n0.228808 0.582856 0.787061 O\n0.271192 0.417144 0.287061 O\n0.728808 0.917144 0.212939 O\n0.771192 0.082856 0.712939 O\n0.234684 0.421130 0.719692 O\n0.265316 0.578870 0.219693 O\n0.734684 0.078870 0.280307 O\n0.765316 0.921130 0.780308 O\n0.296440 0.448695 0.875541 O\n0.203560 0.551305 0.375541 O\n0.796440 0.051305 0.124459 O\n0.703560 0.948695 0.624459 O\n0.338299 0.522446 0.025215 O\n0.161701 0.477554 0.525215 O\n0.838299 0.977554 0.974785 O\n0.661701 0.022446 0.474785 O\n0.172046 0.520675 0.972242 O\n0.327954 0.479325 0.472242 O\n0.672046 0.979325 0.027758 O\n0.827954 0.020675 0.527758 O\n0.255727 0.376385 0.021540 O\n0.244273 0.623615 0.521540 O\n0.755727 0.123615 0.978460 O\n0.744273 0.876385 0.478460 O\n0.128706 0.293278 0.947132 O\n0.371294 0.706722 0.447132 O\n0.628706 0.206722 0.052868 O\n0.871294 0.793278 0.552868 O\n0.220860 0.222621 0.077836 O\n0.279140 0.777379 0.577836 O\n0.720860 0.277379 0.922164 O\n0.779140 0.722621 0.422164 O\n0.286632 0.241010 0.916212 O\n0.213368 0.758990 0.416212 O\n0.786632 0.258990 0.083788 O\n0.713368 0.741010 0.583788 O\n0.038547 0.164817 0.022004 O\n0.461453 0.835183 0.522004 O\n0.538547 0.335183 0.977996 O\n0.961453 0.664817 0.477996 O\n0.976113 0.327953 0.015117 O\n0.523887 0.672047 0.515117 O\n0.476113 0.172047 0.984883 O\n0.023887 0.827953 0.484883 O\n0.992237 0.228276 0.873384 O\n0.507763 0.771724 0.373384 O\n0.492237 0.271724 0.126616 O\n0.007763 0.728276 0.626616 O\n0.075481 0.283041 0.731372 O\n0.424519 0.716959 0.231372 O\n0.575481 0.216959 0.268628 O\n0.924519 0.783041 0.768628 O\n0.909989 0.226454 0.727030 O\n0.590011 0.773546 0.227030 O\n0.409989 0.273546 0.272970 O\n0.090011 0.726454 0.772970 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"Mn",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Mn-O-P",
"density": 3.282738077002788,
"density_atomic": 0.069239986861413,
"volume": 3235.1248195402786,
"volume_molar": 8.697489749750517,
"formula_full": "Mn16 Ag16 P48 O144",
"formula_reduced": "MnAg(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -1696.717905,
"energy_per_atom": -7.574633504464286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1571.101905,
"band_gap": 2.9998000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001035,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:16.399000Z",
"spacegroup": 19
},
{
"id": "mp-1033883",
"created_at": "2022-09-04T14:48:01.847854Z",
"structure_string": "Ba1 Hf1 Mg14 O16\n1.0\n8.849902 0.000000 0.000000\n0.000000 8.849902 0.000000\n0.000000 0.000000 4.557399\nBa Hf Mg O\n1 1 14 16\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Hf\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.263132 0.500000 Mg\n-0.000000 0.736868 0.500000 Mg\n0.500000 0.243748 0.500000 Mg\n0.500000 0.756252 0.500000 Mg\n0.263132 -0.000000 0.500000 Mg\n0.243748 0.500000 0.500000 Mg\n0.736868 -0.000000 0.500000 Mg\n0.756252 0.500000 0.500000 Mg\n0.251629 0.251629 0.000000 Mg\n0.251629 0.748371 -0.000000 Mg\n0.748371 0.251629 0.000000 Mg\n0.748371 0.748371 -0.000000 Mg\n0.281076 -0.000000 -0.000000 O\n0.254824 0.500000 -0.000000 O\n0.718924 -0.000000 -0.000000 O\n0.745176 0.500000 0.000000 O\n0.249192 0.249192 0.500000 O\n0.249192 0.750808 0.500000 O\n0.750808 0.249192 0.500000 O\n0.750808 0.750808 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281076 0.000000 O\n-0.000000 0.718924 -0.000000 O\n0.500000 0.254824 -0.000000 O\n0.500000 0.745176 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Hf",
"Mg",
"O"
],
"chemical_system": "Ba-Hf-Mg-O",
"density": 4.2431346756575365,
"density_atomic": 0.08965117842596118,
"volume": 356.9389779569639,
"volume_molar": 6.717302399960544,
"formula_full": "Ba1 Hf1 Mg14 O16",
"formula_reduced": "BaHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -201.86629756,
"energy_per_atom": -6.30832179875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.87429756,
"band_gap": 5.248899999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.9962509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.942000Z",
"spacegroup": 123
},
{
"id": "mp-729632",
"created_at": "2022-09-04T14:48:02.890723Z",
"structure_string": "Zn4 C16 N8 O24\n1.0\n8.505414 0.000000 0.000000\n0.000000 9.017912 0.000000\n0.000000 0.000000 13.291116\nZn C N O\n4 16 8 24\ndirect\n0.475682 0.486193 0.258987 Zn\n0.475682 0.513807 0.741013 Zn\n0.975682 0.986193 0.241013 Zn\n0.975682 0.013807 0.758987 Zn\n0.249603 0.231262 0.304613 C\n0.249603 0.768738 0.695387 C\n0.749603 0.731262 0.195387 C\n0.749603 0.268738 0.804613 C\n0.243519 0.742769 0.304415 C\n0.243519 0.257231 0.695585 C\n0.743519 0.242769 0.195585 C\n0.743519 0.757231 0.804415 C\n0.885457 0.000000 0.500000 C\n0.385457 0.500000 0.000000 C\n0.622409 0.500000 0.500000 C\n0.122409 0.000000 0.000000 C\n0.996495 0.500000 0.000000 C\n0.496495 0.000000 0.500000 C\n0.497374 0.000000 0.000000 C\n0.997374 0.500000 0.500000 C\n0.356720 0.316202 0.307325 N\n0.356720 0.683798 0.692675 N\n0.856720 0.816202 0.192675 N\n0.856720 0.183798 0.807325 N\n0.344160 0.651794 0.298846 N\n0.344160 0.348206 0.701154 N\n0.844160 0.151794 0.201154 N\n0.844160 0.848206 0.798846 N\n0.142503 0.142117 0.307322 O\n0.142503 0.857883 0.692678 O\n0.642503 0.642117 0.192678 O\n0.642503 0.357883 0.807322 O\n0.142215 0.837068 0.315137 O\n0.142215 0.162932 0.684863 O\n0.642215 0.337068 0.184863 O\n0.642215 0.662932 0.815137 O\n0.381761 0.481831 0.087247 O\n0.381761 0.518169 0.912753 O\n0.881761 0.981831 0.412753 O\n0.881761 0.018169 0.587247 O\n0.126436 0.990563 0.087943 O\n0.126436 0.009437 0.912057 O\n0.626436 0.490563 0.412057 O\n0.626436 0.509437 0.587943 O\n0.497926 0.905139 0.439275 O\n0.497926 0.094861 0.560725 O\n0.997926 0.405139 0.060725 O\n0.997926 0.594861 0.939275 O\n0.495358 0.902337 0.058653 O\n0.495358 0.097663 0.941347 O\n0.995358 0.402337 0.441347 O\n0.995358 0.597663 0.558653 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Zn",
"C",
"N",
"O"
],
"chemical_system": "C-N-O-Zn",
"density": 1.547175499429936,
"density_atomic": 0.05100825242301622,
"volume": 1019.4428848249715,
"volume_molar": 11.806208748454704,
"formula_full": "Zn4 C16 N8 O24",
"formula_reduced": "ZnC4(NO3)2",
"formula_anonymous": "AB2C4D6",
"energy": -400.58528362,
"energy_per_atom": -7.703563146538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.20928362,
"band_gap": 3.6077,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000409,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.891000Z",
"spacegroup": 34
},
{
"id": "mp-541684",
"created_at": "2022-09-04T14:48:05.047209Z",
"structure_string": "K24 Al8 P16\n1.0\n8.946469 0.000000 0.000000\n3.716988 11.355114 0.000000\n4.390703 3.381273 14.263353\nK Al P\n24 8 16\ndirect\n0.344417 0.915585 0.693353 K\n0.655583 0.084415 0.306647 K\n0.818688 0.398635 0.691659 K\n0.181312 0.601365 0.308341 K\n0.810641 0.763028 0.680611 K\n0.189359 0.236972 0.319389 K\n0.225910 0.745289 0.617940 K\n0.774090 0.254711 0.382060 K\n0.160231 0.419173 0.758002 K\n0.839769 0.580827 0.241998 K\n0.983933 0.107601 0.584194 K\n0.016067 0.892399 0.415806 K\n0.533095 0.081983 0.744886 K\n0.466905 0.918017 0.255114 K\n0.485944 0.573304 0.838336 K\n0.514056 0.426696 0.161664 K\n0.031719 0.096043 0.847933 K\n0.968281 0.903957 0.152067 K\n0.508860 0.374492 0.583925 K\n0.491140 0.625508 0.416075 K\n0.314900 0.084056 0.024242 K\n0.685100 0.915944 0.975758 K\n0.820639 0.619502 0.977205 K\n0.179361 0.380498 0.022795 K\n0.154349 0.387394 0.509732 Al\n0.845651 0.612606 0.490268 Al\n0.405817 0.140825 0.508719 Al\n0.594183 0.859175 0.491281 Al\n0.151252 0.777660 0.926378 Al\n0.848748 0.222340 0.073622 Al\n0.640235 0.266597 0.945569 Al\n0.359765 0.733403 0.054431 Al\n0.218071 0.218212 0.641149 P\n0.781929 0.781788 0.358851 P\n0.331036 0.985424 0.462137 P\n0.668964 0.014576 0.537863 P\n0.595356 0.664037 0.603923 P\n0.404644 0.335963 0.396077 P\n0.094615 0.587575 0.540291 P\n0.905385 0.412425 0.459709 P\n0.998187 0.823467 0.819298 P\n0.001813 0.176533 0.180702 P\n0.485634 0.293656 0.843934 P\n0.514366 0.706344 0.156066 P\n0.841805 0.366218 0.929300 P\n0.158195 0.633782 0.070700 P\n0.360753 0.871041 0.909518 P\n0.639247 0.128959 0.090482 P\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Al",
"P"
],
"chemical_system": "Al-K-P",
"density": 1.890659935842653,
"density_atomic": 0.033126568193113715,
"volume": 1448.9880062486563,
"volume_molar": 18.179186944127434,
"formula_full": "K24 Al8 P16",
"formula_reduced": "K3AlP2",
"formula_anonymous": "AB2C3",
"energy": -166.27867869,
"energy_per_atom": -3.464139139375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.27867869,
"band_gap": 0.6989999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002436,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.304000Z",
"spacegroup": 2
},
{
"id": "mp-553972",
"created_at": "2022-09-04T14:48:05.052909Z",
"structure_string": "Cu8 C8 S8 N8\n1.0\n6.658893 0.000000 0.000000\n0.000000 7.222703 0.000000\n0.000000 0.000000 11.004753\nCu C S N\n8 8 8 8\ndirect\n0.636316 0.843910 0.684095 Cu\n0.636316 0.343910 0.815905 Cu\n0.863684 0.343910 0.315905 Cu\n0.363684 0.156090 0.315905 Cu\n0.136316 0.156090 0.815905 Cu\n0.363684 0.656090 0.184095 Cu\n0.136316 0.656090 0.684095 Cu\n0.863684 0.843910 0.184095 Cu\n0.639716 0.204570 0.078181 C\n0.860284 0.204570 0.578181 C\n0.860284 0.704570 0.921819 C\n0.139716 0.795430 0.421819 C\n0.639716 0.704570 0.421819 C\n0.360284 0.795430 0.921819 C\n0.360284 0.295430 0.578181 C\n0.139716 0.295430 0.078181 C\n0.173812 0.382478 0.216466 S\n0.826188 0.617522 0.783534 S\n0.673812 0.117522 0.216466 S\n0.826188 0.117522 0.716466 S\n0.326188 0.882478 0.783534 S\n0.673812 0.617522 0.283534 S\n0.326188 0.382478 0.716466 S\n0.173812 0.882478 0.283534 S\n0.382025 0.731908 0.019371 N\n0.882025 0.768092 0.019371 N\n0.882025 0.268092 0.480629 N\n0.617975 0.268092 0.980629 N\n0.117975 0.731908 0.519371 N\n0.617975 0.768092 0.519371 N\n0.382025 0.231908 0.480629 N\n0.117975 0.231908 0.980629 N\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cu",
"C",
"S",
"N"
],
"chemical_system": "C-Cu-N-S",
"density": 3.05275524137143,
"density_atomic": 0.06045996420480639,
"volume": 529.2758674418152,
"volume_molar": 9.96054304564285,
"formula_full": "Cu8 C8 S8 N8",
"formula_reduced": "CuCSN",
"formula_anonymous": "ABCD",
"energy": -207.876978,
"energy_per_atom": -6.4961555625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.964978,
"band_gap": 2.4001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.62e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.910000Z",
"spacegroup": 61
},
{
"id": "mp-706525",
"created_at": "2022-09-04T14:48:02.835670Z",
"structure_string": "Na4 Al12 P8 H16 O48\n1.0\n10.255425 0.000000 0.000000\n0.000000 7.171583 0.000000\n0.000000 5.602934 11.254144\nNa Al P H O\n4 12 8 16 48\ndirect\n0.424247 0.265734 0.195969 Na\n0.075753 0.265734 0.695969 Na\n0.575753 0.734266 0.804031 Na\n0.924247 0.734266 0.304031 Na\n0.280272 0.483069 0.456005 Al\n0.219728 0.483069 0.956005 Al\n0.719728 0.516931 0.543995 Al\n0.780272 0.516931 0.043995 Al\n0.433865 0.753192 0.237022 Al\n0.066135 0.753192 0.737022 Al\n0.566135 0.246808 0.762978 Al\n0.933865 0.246808 0.262978 Al\n0.246965 0.028079 0.041379 Al\n0.253035 0.028079 0.541379 Al\n0.753035 0.971921 0.958621 Al\n0.746965 0.971921 0.458621 Al\n0.188490 0.945894 0.319335 P\n0.311510 0.945894 0.819335 P\n0.811510 0.054106 0.680665 P\n0.688490 0.054106 0.180665 P\n0.171337 0.560680 0.188294 P\n0.328663 0.560680 0.688294 P\n0.828663 0.439320 0.811706 P\n0.671337 0.439320 0.311706 P\n0.490361 0.699710 0.434657 H\n0.009639 0.699710 0.934657 H\n0.509639 0.300290 0.565343 H\n0.990361 0.300290 0.065343 H\n0.403357 0.779152 0.032035 H\n0.096643 0.779152 0.532035 H\n0.596643 0.220848 0.967965 H\n0.903357 0.220848 0.467965 H\n0.095675 0.314739 0.426841 H\n0.404325 0.314739 0.926841 H\n0.904325 0.685261 0.573159 H\n0.595675 0.685261 0.073159 H\n0.453387 0.216188 0.451081 H\n0.046613 0.216188 0.951081 H\n0.546613 0.783812 0.548919 H\n0.953387 0.783812 0.048919 H\n0.421677 0.652351 0.396686 O\n0.078323 0.652351 0.896686 O\n0.578323 0.347649 0.603314 O\n0.921677 0.347649 0.103314 O\n0.394233 0.856106 0.079152 O\n0.105767 0.856106 0.579152 O\n0.605767 0.143894 0.920848 O\n0.894233 0.143894 0.420848 O\n0.149739 0.281681 0.497483 O\n0.350261 0.281681 0.997483 O\n0.850261 0.718319 0.502517 O\n0.649739 0.718319 0.002517 O\n0.113986 0.227781 0.003210 O\n0.386014 0.227781 0.503210 O\n0.886014 0.772219 0.996790 O\n0.613986 0.772219 0.496790 O\n0.261298 0.049249 0.386168 O\n0.238702 0.049249 0.886168 O\n0.738702 0.950751 0.613832 O\n0.761298 0.950751 0.113832 O\n0.279535 0.970289 0.212796 O\n0.220465 0.970289 0.712796 O\n0.720465 0.029711 0.787204 O\n0.779535 0.029711 0.287204 O\n0.284437 0.544037 0.276804 O\n0.215563 0.544037 0.776804 O\n0.715563 0.455963 0.723196 O\n0.784437 0.455963 0.223196 O\n0.219064 0.455529 0.112295 O\n0.280936 0.455529 0.612295 O\n0.780936 0.544471 0.887705 O\n0.719064 0.544471 0.387705 O\n0.160207 0.711201 0.402443 O\n0.339793 0.711201 0.902443 O\n0.839793 0.288799 0.597557 O\n0.660207 0.288799 0.097557 O\n0.130614 0.789913 0.109999 O\n0.369386 0.789913 0.609999 O\n0.869386 0.210087 0.890001 O\n0.630614 0.210087 0.390001 O\n0.054103 0.044285 0.273087 O\n0.445897 0.044285 0.773087 O\n0.945897 0.955715 0.726913 O\n0.554103 0.955715 0.226913 O\n0.051557 0.445361 0.266272 O\n0.448443 0.445361 0.766272 O\n0.948443 0.554639 0.733728 O\n0.551557 0.554639 0.233728 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Na",
"Al",
"P",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-P",
"density": 2.904184981807884,
"density_atomic": 0.10631670599551138,
"volume": 827.7156367477685,
"volume_molar": 5.664340992895559,
"formula_full": "Na4 Al12 P8 H16 O48",
"formula_reduced": "NaAl3P2(HO3)4",
"formula_anonymous": "AB2C3D4E12",
"energy": -614.19310386,
"energy_per_atom": -6.979467089318181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -581.21710386,
"band_gap": 5.7537,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.082000Z",
"spacegroup": 14
},
{
"id": "mp-1213390",
"created_at": "2022-09-04T14:48:01.308433Z",
"structure_string": "Li12 Nd8 N36 O120\n1.0\n13.294269 0.000000 0.000000\n0.000000 13.294269 0.000000\n0.000000 -0.000000 13.294269\nLi Nd N O\n12 8 36 120\ndirect\n0.201220 0.549061 0.472278 Li\n0.298780 0.450939 0.972278 Li\n0.798780 0.049061 0.027722 Li\n0.472278 0.201220 0.549061 Li\n0.701220 0.950939 0.527722 Li\n0.972278 0.298780 0.450939 Li\n0.027722 0.798780 0.049061 Li\n0.527722 0.701220 0.950939 Li\n0.549061 0.472278 0.201220 Li\n0.049061 0.027722 0.798780 Li\n0.950939 0.527722 0.701220 Li\n0.450939 0.972278 0.298780 Li\n0.215789 0.215789 0.215789 Nd\n0.284211 0.784211 0.715789 Nd\n0.784211 0.715789 0.284211 Nd\n0.715789 0.284211 0.784211 Nd\n0.528534 0.528534 0.528534 Nd\n0.971466 0.471466 0.028534 Nd\n0.471466 0.028534 0.971466 Nd\n0.028534 0.971466 0.471466 Nd\n0.104192 0.172285 0.542455 N\n0.395808 0.827715 0.042455 N\n0.895808 0.672285 0.957545 N\n0.542455 0.104192 0.172285 N\n0.604192 0.327715 0.457545 N\n0.042455 0.395808 0.827715 N\n0.957545 0.895808 0.672285 N\n0.457545 0.604192 0.327715 N\n0.172285 0.542455 0.104192 N\n0.672285 0.957545 0.895808 N\n0.327715 0.457545 0.604192 N\n0.827715 0.042455 0.395808 N\n0.009907 0.259357 0.123696 N\n0.490093 0.740643 0.623696 N\n0.990093 0.759357 0.376304 N\n0.123696 0.009907 0.259357 N\n0.509907 0.240643 0.876304 N\n0.623696 0.490093 0.740643 N\n0.376304 0.990093 0.759357 N\n0.876304 0.509907 0.240643 N\n0.259357 0.123696 0.009907 N\n0.759357 0.376304 0.990093 N\n0.240643 0.876304 0.509907 N\n0.740643 0.623696 0.490093 N\n0.137034 0.379585 0.356121 N\n0.362966 0.620415 0.856121 N\n0.862966 0.879585 0.143879 N\n0.356121 0.137034 0.379585 N\n0.637034 0.120415 0.643879 N\n0.856121 0.362966 0.620415 N\n0.143879 0.862966 0.879585 N\n0.643879 0.637034 0.120415 N\n0.379585 0.356121 0.137034 N\n0.879585 0.143879 0.862966 N\n0.120415 0.643879 0.637034 N\n0.620415 0.856121 0.362966 N\n0.091466 0.554119 0.154491 O\n0.408534 0.445881 0.654491 O\n0.908534 0.054119 0.345509 O\n0.154491 0.091466 0.554119 O\n0.591466 0.945881 0.845509 O\n0.654491 0.408534 0.445881 O\n0.345509 0.908534 0.054119 O\n0.845509 0.591466 0.945881 O\n0.554119 0.154491 0.091466 O\n0.054119 0.345509 0.908534 O\n0.945881 0.845509 0.591466 O\n0.445881 0.654491 0.408534 O\n0.137257 0.256467 0.561350 O\n0.362743 0.743533 0.061350 O\n0.862743 0.756467 0.938650 O\n0.561350 0.137257 0.256467 O\n0.637257 0.243533 0.438650 O\n0.061350 0.362743 0.743533 O\n0.938650 0.862743 0.756467 O\n0.438650 0.637257 0.243533 O\n0.256467 0.561350 0.137257 O\n0.756467 0.938650 0.862743 O\n0.243533 0.438650 0.637257 O\n0.743533 0.061350 0.362743 O\n0.089067 0.295996 0.344533 O\n0.410933 0.704004 0.844533 O\n0.910933 0.795996 0.155467 O\n0.344533 0.089067 0.295996 O\n0.589067 0.204004 0.655467 O\n0.844533 0.410933 0.704004 O\n0.155467 0.910933 0.795996 O\n0.655467 0.589067 0.204004 O\n0.295996 0.344533 0.089067 O\n0.795996 0.155467 0.910933 O\n0.204004 0.655467 0.589067 O\n0.704004 0.844533 0.410933 O\n0.013035 0.160997 0.506966 O\n0.486965 0.839003 0.006966 O\n0.986965 0.660997 0.993034 O\n0.506966 0.013035 0.160997 O\n0.513035 0.339003 0.493034 O\n0.006966 0.486965 0.839003 O\n0.993034 0.986965 0.660997 O\n0.493034 0.513035 0.339003 O\n0.160997 0.506966 0.013035 O\n0.660997 0.993034 0.986965 O\n0.339003 0.493034 0.513035 O\n0.839003 0.006966 0.486965 O\n0.209933 0.642969 0.342173 O\n0.290067 0.357031 0.842173 O\n0.790067 0.142969 0.157827 O\n0.342173 0.209933 0.642969 O\n0.709933 0.857031 0.657827 O\n0.842173 0.290067 0.357031 O\n0.157827 0.790067 0.142969 O\n0.657827 0.709933 0.857031 O\n0.642969 0.342173 0.209933 O\n0.142969 0.157827 0.790067 O\n0.857031 0.657827 0.709933 O\n0.357031 0.842173 0.290067 O\n0.070004 0.776313 0.423164 O\n0.429996 0.223687 0.923164 O\n0.929996 0.276313 0.076836 O\n0.423164 0.070004 0.776313 O\n0.570004 0.723687 0.576836 O\n0.923164 0.429996 0.223687 O\n0.076836 0.929996 0.276313 O\n0.576836 0.570004 0.723687 O\n0.776313 0.423164 0.070004 O\n0.276313 0.076836 0.929996 O\n0.723687 0.576836 0.570004 O\n0.223687 0.923164 0.429996 O\n0.026595 0.178857 0.169554 O\n0.473405 0.821143 0.669554 O\n0.973405 0.678857 0.330446 O\n0.169554 0.026595 0.178857 O\n0.526595 0.321143 0.830446 O\n0.669554 0.473405 0.821143 O\n0.330446 0.973405 0.678857 O\n0.830446 0.526595 0.321143 O\n0.178857 0.169554 0.026595 O\n0.678857 0.330446 0.973405 O\n0.321143 0.830446 0.526595 O\n0.821143 0.669554 0.473405 O\n0.215202 0.392933 0.303755 O\n0.284798 0.607067 0.803755 O\n0.784798 0.892933 0.196245 O\n0.303755 0.215202 0.392933 O\n0.715202 0.107067 0.696245 O\n0.803755 0.284798 0.607067 O\n0.196245 0.784798 0.892933 O\n0.696245 0.715202 0.107067 O\n0.392933 0.303755 0.215202 O\n0.892933 0.196245 0.784798 O\n0.107067 0.696245 0.715202 O\n0.607067 0.803755 0.284798 O\n0.078687 0.328353 0.124677 O\n0.421313 0.671647 0.624677 O\n0.921313 0.828353 0.375323 O\n0.124677 0.078687 0.328353 O\n0.578687 0.171647 0.875323 O\n0.624677 0.421313 0.671647 O\n0.375323 0.921313 0.828353 O\n0.875323 0.578687 0.171647 O\n0.328353 0.124677 0.078687 O\n0.828353 0.375323 0.921313 O\n0.171647 0.875323 0.578687 O\n0.671647 0.624677 0.421313 O\n0.105250 0.442662 0.418025 O\n0.394750 0.557338 0.918025 O\n0.894750 0.942662 0.081975 O\n0.418025 0.105250 0.442662 O\n0.605250 0.057338 0.581975 O\n0.918025 0.394750 0.557338 O\n0.081975 0.894750 0.942662 O\n0.581975 0.605250 0.057338 O\n0.442662 0.418025 0.105250 O\n0.942662 0.081975 0.894750 O\n0.057338 0.581975 0.605250 O\n0.557338 0.918025 0.394750 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Li",
"Nd",
"N",
"O"
],
"chemical_system": "Li-N-Nd-O",
"density": 2.5876322552584674,
"density_atomic": 0.07490646139057391,
"volume": 2349.597040531773,
"volume_molar": 8.039547788273728,
"formula_full": "Li12 Nd8 N36 O120",
"formula_reduced": "Li3Nd2(N3O10)3",
"formula_anonymous": "A2B3C9D30",
"energy": -1164.73062617,
"energy_per_atom": -6.617787648693182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1082.29062617,
"band_gap": 0.7861999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9999974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.868000Z",
"spacegroup": 198
},
{
"id": "mp-17477",
"created_at": "2022-09-04T14:48:01.945631Z",
"structure_string": "Al4 Fe4 P4 O20\n1.0\n0.001473 -0.000118 5.559674\n7.154315 -0.000053 -1.027720\n-0.000113 10.647227 -0.000222\nAl Fe P O\n4 4 4 20\ndirect\n0.555506 0.357775 0.173983 Al\n0.944498 0.642220 0.673974 Al\n0.444518 0.642224 0.826016 Al\n0.055523 0.357773 0.326024 Al\n0.609526 0.017077 0.355506 Fe\n0.890513 0.982938 0.855469 Fe\n0.390456 0.982908 0.644503 Fe\n0.109475 0.017046 0.144522 Fe\n0.069557 0.777038 0.403210 P\n0.430429 0.222958 0.903205 P\n0.930437 0.222968 0.596795 P\n0.569568 0.777051 0.096793 P\n0.759036 0.269248 0.276471 O\n0.741002 0.730743 0.776468 O\n0.241001 0.730724 0.723510 O\n0.259038 0.269244 0.223544 O\n0.111687 0.603718 0.326143 O\n0.388306 0.396282 0.826145 O\n0.888315 0.396284 0.673858 O\n0.611695 0.603726 0.173857 O\n0.596328 0.283244 0.017352 O\n0.903636 0.716745 0.517347 O\n0.403670 0.716755 0.982640 O\n0.096347 0.283254 0.482658 O\n0.942920 0.909631 0.319405 O\n0.557048 0.090365 0.819393 O\n0.057074 0.090389 0.680606 O\n0.442939 0.909653 0.180597 O\n0.682332 0.121247 0.548078 O\n0.817647 0.878769 0.048074 O\n0.317642 0.878760 0.451933 O\n0.182330 0.121245 0.951920 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Al",
"Fe",
"P",
"O"
],
"chemical_system": "Al-Fe-O-P",
"density": 3.0393896887813456,
"density_atomic": 0.07555784308652728,
"volume": 423.5165893149472,
"volume_molar": 7.970239109530389,
"formula_full": "Al4 Fe4 P4 O20",
"formula_reduced": "AlFePO5",
"formula_anonymous": "ABCD5",
"energy": -257.50544369,
"energy_per_atom": -8.0470451153125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -234.74144369,
"band_gap": 3.5128,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0005308,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.327000Z",
"spacegroup": 14
}
]
}