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=-formula_anonymous&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=6",
"results": [
{
"id": "mp-1211927",
"created_at": "2022-09-04T14:45:19.736858Z",
"structure_string": "K4 U4 H4 Se4 O28\n1.0\n8.172156 0.000000 0.000000\n0.000000 8.474589 0.000000\n0.000000 4.080434 11.455085\nK U H Se O\n4 4 4 4 28\ndirect\n0.963643 0.943861 0.778173 K\n0.036357 0.056139 0.221827 K\n0.463643 0.056139 0.721827 K\n0.536357 0.943861 0.278173 K\n0.076095 0.454103 0.770631 U\n0.923905 0.545897 0.229369 U\n0.576095 0.545897 0.729369 U\n0.423905 0.454103 0.270631 U\n0.770881 0.706822 0.526501 H\n0.229119 0.293178 0.473499 H\n0.270881 0.293178 0.973499 H\n0.729119 0.706822 0.026501 H\n0.254894 0.824142 0.537973 Se\n0.745106 0.175858 0.462027 Se\n0.754894 0.175858 0.962027 Se\n0.245106 0.824142 0.037973 Se\n0.338079 0.506741 0.794746 O\n0.661921 0.493259 0.205254 O\n0.838079 0.493259 0.705254 O\n0.161921 0.506741 0.294746 O\n0.451554 0.757903 0.572393 O\n0.548446 0.242097 0.427607 O\n0.951554 0.242097 0.927607 O\n0.048446 0.757903 0.072393 O\n0.209250 0.962548 0.602310 O\n0.790750 0.037452 0.397690 O\n0.709250 0.037452 0.897690 O\n0.290750 0.962548 0.102310 O\n0.033812 0.608124 0.842720 O\n0.966188 0.391876 0.157280 O\n0.533812 0.391876 0.657280 O\n0.466188 0.608124 0.342720 O\n0.130489 0.654426 0.593022 O\n0.869511 0.345574 0.406978 O\n0.630489 0.345574 0.906978 O\n0.369511 0.654426 0.093022 O\n0.261460 0.895079 0.895140 O\n0.738540 0.104921 0.104860 O\n0.761460 0.104921 0.604860 O\n0.238540 0.895079 0.395140 O\n0.141973 0.282914 0.719274 O\n0.858027 0.717086 0.280726 O\n0.641973 0.717086 0.780726 O\n0.358027 0.282914 0.219274 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"U",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se-U",
"density": 3.927466900526703,
"density_atomic": 0.05546245214222293,
"volume": 793.3295103355754,
"volume_molar": 10.85804995523343,
"formula_full": "K4 U4 H4 Se4 O28",
"formula_reduced": "KUHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -295.3916454,
"energy_per_atom": -6.713446486363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.1556454,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0224499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.851000Z",
"spacegroup": 14
},
{
"id": "mp-757002",
"created_at": "2022-09-04T14:45:56.374853Z",
"structure_string": "K2 Zr2 P2 C2 O14\n1.0\n6.714119 0.000000 0.000000\n0.000000 5.862521 0.000000\n0.000000 0.134563 10.049702\nK Zr P C O\n2 2 2 2 14\ndirect\n0.548749 0.746604 0.782235 K\n0.048749 0.253396 0.217765 K\n0.223996 0.222196 0.652317 Zr\n0.723996 0.777804 0.347683 Zr\n0.730224 0.271364 0.550201 P\n0.230224 0.728636 0.449799 P\n0.269399 0.277749 0.905706 C\n0.769399 0.722251 0.094294 C\n0.792989 0.695083 0.974494 O\n0.258734 0.074352 0.845102 O\n0.251214 0.448284 0.814960 O\n0.915001 0.231526 0.639623 O\n0.543289 0.229192 0.635708 O\n0.238045 0.896037 0.567735 O\n0.730512 0.519715 0.495305 O\n0.230512 0.480285 0.504695 O\n0.738045 0.103963 0.432265 O\n0.043289 0.770808 0.364292 O\n0.415001 0.768474 0.360377 O\n0.751214 0.551716 0.185040 O\n0.758734 0.925648 0.154898 O\n0.292989 0.304917 0.025506 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"Zr",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-Zr",
"density": 2.3952901855425353,
"density_atomic": 0.055615526262625774,
"volume": 395.57298974592703,
"volume_molar": 10.828164659563678,
"formula_full": "K2 Zr2 P2 C2 O14",
"formula_reduced": "KZrPCO7",
"formula_anonymous": "ABCDE7",
"energy": -178.63658048999997,
"energy_per_atom": -8.119844567727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.01858049,
"band_gap": 3.8916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.072000Z",
"spacegroup": 4
},
{
"id": "mp-770901",
"created_at": "2022-09-04T14:45:58.013706Z",
"structure_string": "Li2 Fe2 C2 S2 O14\n1.0\n6.445109 0.000000 0.000000\n0.000000 5.240799 0.000000\n0.000000 0.563372 8.834082\nLi Fe C S O\n2 2 2 2 14\ndirect\n0.461545 0.770313 0.835466 Li\n0.961545 0.229687 0.164534 Li\n0.250177 0.216595 0.659041 Fe\n0.750177 0.783405 0.340959 Fe\n0.256824 0.271674 0.931619 C\n0.756824 0.728326 0.068381 C\n0.753795 0.270599 0.569998 S\n0.253795 0.729401 0.430002 S\n0.722593 0.696002 0.932810 O\n0.261950 0.045334 0.871490 O\n0.282097 0.460992 0.824867 O\n0.937650 0.209808 0.665509 O\n0.570339 0.179253 0.658143 O\n0.265663 0.855066 0.576259 O\n0.739517 0.553562 0.534819 O\n0.239517 0.446438 0.465181 O\n0.765663 0.144934 0.423741 O\n0.070339 0.820747 0.341857 O\n0.437650 0.790192 0.334491 O\n0.782097 0.539008 0.175133 O\n0.761950 0.954666 0.128510 O\n0.222593 0.303998 0.067190 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Li-O-S",
"density": 2.435854430743562,
"density_atomic": 0.07372817510784134,
"volume": 298.39338852237773,
"volume_molar": 8.168031761523306,
"formula_full": "Li2 Fe2 C2 S2 O14",
"formula_reduced": "LiFeCSO7",
"formula_anonymous": "ABCDE7",
"energy": -158.46069287999998,
"energy_per_atom": -7.2027587672727265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.33069288,
"band_gap": 1.8918,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.006029,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.447000Z",
"spacegroup": 4
},
{
"id": "mp-768562",
"created_at": "2022-09-04T14:46:29.129287Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n5.166476 0.000000 0.000000\n0.760061 10.563856 0.000000\n0.765689 2.752844 10.264857\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.773224 0.932300 0.179128 Li\n0.772240 0.431533 0.675495 Li\n0.230542 0.070473 0.817912 Li\n0.752818 0.586072 0.133658 Li\n0.197945 0.710030 0.953077 Fe\n0.799381 0.790675 0.541253 Fe\n0.195300 0.210302 0.457869 Fe\n0.802360 0.294011 0.043304 Fe\n0.270856 0.913110 0.660893 P\n0.725075 0.583450 0.837818 P\n0.265169 0.416146 0.163122 P\n0.725153 0.088167 0.337577 P\n0.713225 0.651885 0.393388 C\n0.706964 0.145505 0.897365 C\n0.296572 0.845894 0.107362 C\n0.295871 0.355049 0.600584 C\n0.207242 0.873364 0.811158 O\n0.861027 0.656925 0.921067 O\n0.565038 0.884685 0.633923 O\n0.429810 0.608363 0.865425 O\n0.120916 0.839245 0.586292 O\n0.791744 0.938531 0.370814 O\n0.800043 0.623430 0.690527 O\n0.799171 0.433709 0.874779 O\n0.540936 0.209114 0.960056 O\n0.532325 0.704229 0.458460 O\n0.382630 0.915610 0.172365 O\n0.379151 0.421945 0.669419 O\n0.945539 0.672053 0.421227 O\n0.949405 0.158308 0.911360 O\n0.053895 0.838963 0.086637 O\n0.054287 0.337572 0.587885 O\n0.619457 0.077952 0.829916 O\n0.666436 0.590439 0.312667 O\n0.461870 0.775362 0.049537 O\n0.463724 0.293484 0.536867 O\n0.159161 0.561589 0.121916 O\n0.200411 0.370472 0.310392 O\n0.207508 0.063449 0.626081 O\n0.871593 0.161278 0.415107 O\n0.565760 0.408334 0.129125 O\n0.430970 0.114133 0.366514 O\n0.134359 0.333856 0.086966 O\n0.788411 0.130920 0.187611 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5818433758516397,
"density_atomic": 0.0785385509281866,
"volume": 560.2344260238815,
"volume_molar": 7.66775130025823,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.58516127,
"energy_per_atom": -7.490571847045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.32516127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.537000Z",
"spacegroup": 1
},
{
"id": "mp-772118",
"created_at": "2022-09-04T14:44:56.179391Z",
"structure_string": "Na2 Cu2 C2 S2 O14\n1.0\n7.196878 0.000000 0.000000\n0.000000 5.031794 0.000000\n0.000000 0.309800 8.830569\nNa Cu C S O\n2 2 2 2 14\ndirect\n0.524277 0.763409 0.759808 Na\n0.024277 0.236591 0.240192 Na\n0.235860 0.222098 0.651441 Cu\n0.735860 0.777902 0.348559 Cu\n0.252971 0.276309 0.916349 C\n0.752971 0.723691 0.083651 C\n0.748082 0.273292 0.576693 S\n0.248082 0.726708 0.423307 S\n0.750760 0.698867 0.945126 O\n0.249171 0.049172 0.846579 O\n0.257451 0.473665 0.812964 O\n0.915036 0.224491 0.666237 O\n0.578665 0.196849 0.660395 O\n0.258097 0.860890 0.574248 O\n0.731779 0.571936 0.535781 O\n0.231779 0.428064 0.464219 O\n0.758097 0.139110 0.425752 O\n0.078665 0.803151 0.339605 O\n0.415036 0.775509 0.333763 O\n0.757451 0.526335 0.187036 O\n0.749171 0.950828 0.153421 O\n0.250760 0.301133 0.054874 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Cu",
"C",
"S",
"O"
],
"chemical_system": "C-Cu-Na-O-S",
"density": 2.519574595229702,
"density_atomic": 0.0687966037038959,
"volume": 319.78322788562537,
"volume_molar": 8.75354368642906,
"formula_full": "Na2 Cu2 C2 S2 O14",
"formula_reduced": "NaCuCSO7",
"formula_anonymous": "ABCDE7",
"energy": -143.80561523,
"energy_per_atom": -6.536618874090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.18761523,
"band_gap": 0.4258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.791000Z",
"spacegroup": 4
},
{
"id": "mp-768159",
"created_at": "2022-09-04T14:46:37.156107Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n6.548304 0.000000 0.000000\n0.000000 5.234350 0.000000\n0.000000 0.615862 8.935639\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.468759 0.765169 0.838405 Li\n0.968759 0.234831 0.161595 Li\n0.248275 0.211145 0.657616 Sn\n0.748275 0.788855 0.342384 Sn\n0.750988 0.269309 0.571492 P\n0.250988 0.730691 0.428508 P\n0.259810 0.272802 0.938347 C\n0.759810 0.727198 0.061653 C\n0.729873 0.690618 0.928338 O\n0.262279 0.042983 0.881211 O\n0.283320 0.463896 0.830555 O\n0.937151 0.197427 0.670204 O\n0.564426 0.170474 0.662549 O\n0.259347 0.848158 0.583341 O\n0.737922 0.566164 0.538822 O\n0.237922 0.433836 0.461178 O\n0.759347 0.151842 0.416659 O\n0.064426 0.829526 0.337451 O\n0.437151 0.802573 0.329796 O\n0.783320 0.536104 0.169445 O\n0.762279 0.957017 0.118789 O\n0.229873 0.309382 0.071662 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Sn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Sn",
"density": 3.0429718560903667,
"density_atomic": 0.0718299351042016,
"volume": 306.2789903413561,
"volume_molar": 8.383887234846942,
"formula_full": "Li2 Sn2 P2 C2 O14",
"formula_reduced": "LiSnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -160.02472795,
"energy_per_atom": -7.2738512704545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.40672795,
"band_gap": 2.7861,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.859000Z",
"spacegroup": 4
},
{
"id": "mp-768103",
"created_at": "2022-09-04T14:40:35.391508Z",
"structure_string": "Na4 V4 P4 C4 O28\n1.0\n-0.000105 6.303234 -0.000025\n0.462087 -0.000050 10.659183\n9.082735 -0.000130 -5.328813\nNa V P C O\n4 4 4 4 28\ndirect\n0.469323 0.226880 0.223522 Na\n0.469314 0.726922 0.223608 Na\n0.969308 0.773101 0.776508 Na\n0.969343 0.273109 0.776417 Na\n0.771794 0.062626 0.338471 V\n0.271894 0.937455 0.661522 V\n0.771715 0.562603 0.338463 V\n0.271781 0.437362 0.661543 V\n0.263542 0.581622 0.442810 P\n0.263613 0.081630 0.442804 P\n0.763509 0.418383 0.557215 P\n0.763580 0.918361 0.557192 P\n0.739554 0.401489 0.085747 C\n0.739600 0.901522 0.085821 C\n0.239568 0.598520 0.914251 C\n0.239628 0.098466 0.914183 C\n0.241866 0.181202 0.043177 O\n0.241852 0.681175 0.043215 O\n0.741877 0.818824 0.956847 O\n0.741865 0.318807 0.956768 O\n0.743546 0.543819 0.145492 O\n0.743626 0.043855 0.145531 O\n0.243571 0.456171 0.854507 O\n0.243668 0.956169 0.854479 O\n0.735289 0.364769 0.191773 O\n0.735348 0.864833 0.191858 O\n0.235309 0.635218 0.808221 O\n0.235381 0.135201 0.808157 O\n0.063732 0.564266 0.345788 O\n0.063891 0.064255 0.345788 O\n0.563829 0.435714 0.654206 O\n0.563934 0.935727 0.654216 O\n0.453597 0.572101 0.346751 O\n0.453700 0.072146 0.346801 O\n0.953645 0.427869 0.653214 O\n0.953779 0.927831 0.653170 O\n0.750705 0.274538 0.421457 O\n0.750688 0.774535 0.421417 O\n0.250743 0.725471 0.578539 O\n0.250676 0.225455 0.578558 O\n0.264495 0.457433 0.479553 O\n0.264608 0.957472 0.479594 O\n0.764489 0.542555 0.520427 O\n0.764621 0.042536 0.520419 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-V",
"density": 2.4297695175345453,
"density_atomic": 0.07031386915899743,
"volume": 625.7655925675898,
"volume_molar": 8.564655639106446,
"formula_full": "Na4 V4 P4 C4 O28",
"formula_reduced": "NaVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -342.46150439,
"energy_per_atom": -7.783216008863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.42550439,
"band_gap": 1.628,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.894000Z",
"spacegroup": 4
},
{
"id": "mp-1205217",
"created_at": "2022-09-04T14:46:53.765834Z",
"structure_string": "In4 Mo4 H4 Se4 O28\n1.0\n2.855676 10.408794 0.000000\n-2.855676 10.408794 0.000000\n0.000000 9.498936 10.454176\nIn Mo H Se O\n4 4 4 4 28\ndirect\n0.882761 0.579945 0.405718 In\n0.420055 0.117239 0.094282 In\n0.117239 0.420055 0.594282 In\n0.579945 0.882761 0.905718 In\n0.462863 0.745078 0.700887 Mo\n0.254922 0.537137 0.799113 Mo\n0.537138 0.254922 0.299113 Mo\n0.745078 0.462863 0.200887 Mo\n0.749589 0.202300 0.823969 H\n0.797700 0.250411 0.676031 H\n0.250411 0.797700 0.176031 H\n0.202300 0.749589 0.323969 H\n0.271727 0.969345 0.430328 Se\n0.030655 0.728273 0.069672 Se\n0.728273 0.030655 0.569672 Se\n0.969345 0.271727 0.930328 Se\n0.502922 0.771166 0.502817 O\n0.228834 0.497078 0.997183 O\n0.497078 0.228834 0.497183 O\n0.771166 0.502922 0.002817 O\n0.788150 0.585845 0.598999 O\n0.414155 0.211850 0.901001 O\n0.211850 0.414155 0.401001 O\n0.585845 0.788150 0.098999 O\n0.017447 0.229047 0.491792 O\n0.770953 0.982553 0.008208 O\n0.982553 0.770953 0.508208 O\n0.229047 0.017447 0.991792 O\n0.219773 0.780227 0.750000 O\n0.780227 0.219773 0.250000 O\n0.671547 0.328453 0.750000 O\n0.328453 0.671547 0.250000 O\n0.501443 0.634666 0.848620 O\n0.365334 0.498557 0.651380 O\n0.498557 0.365334 0.151380 O\n0.634666 0.501443 0.348620 O\n0.387149 0.058292 0.281059 O\n0.941708 0.612851 0.218941 O\n0.612851 0.941708 0.718941 O\n0.058292 0.387149 0.781059 O\n0.267757 0.062873 0.661262 O\n0.937127 0.732243 0.838738 O\n0.732243 0.937127 0.338738 O\n0.062873 0.267757 0.161262 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"In",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "H-In-Mo-O-Se",
"density": 4.304126384599154,
"density_atomic": 0.07079841391335806,
"volume": 621.4828492322791,
"volume_molar": 8.506039086369643,
"formula_full": "In4 Mo4 H4 Se4 O28",
"formula_reduced": "InMoHSeO7",
"formula_anonymous": "ABCDE7",
"energy": -294.2254505,
"energy_per_atom": -6.686942056818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.1814505,
"band_gap": 3.1396,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001828,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.788000Z",
"spacegroup": 15
},
{
"id": "mp-770332",
"created_at": "2022-09-04T14:44:50.104709Z",
"structure_string": "Na2 Bi2 C2 S2 O14\n1.0\n7.070633 0.000000 0.000000\n0.000000 5.727116 0.000000\n0.000000 0.086699 9.424288\nNa Bi C S O\n2 2 2 2 14\ndirect\n0.491862 0.246659 0.793847 Na\n0.991862 0.753341 0.206153 Na\n0.763805 0.780148 0.649112 Bi\n0.263805 0.219852 0.350888 Bi\n0.734375 0.721613 0.929168 C\n0.234375 0.278387 0.070832 C\n0.259544 0.721991 0.585445 S\n0.759544 0.278009 0.414555 S\n0.251135 0.305818 0.942266 O\n0.736503 0.932978 0.863853 O\n0.717871 0.543979 0.836860 O\n0.095306 0.789965 0.675122 O\n0.428114 0.842150 0.648293 O\n0.731130 0.196779 0.565194 O\n0.288205 0.465540 0.584993 O\n0.788205 0.534460 0.415007 O\n0.231130 0.803221 0.434806 O\n0.928114 0.157850 0.351707 O\n0.595306 0.210035 0.324878 O\n0.217871 0.456021 0.163140 O\n0.236503 0.067022 0.136147 O\n0.751135 0.694182 0.057734 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Bi",
"C",
"S",
"O"
],
"chemical_system": "Bi-C-Na-O-S",
"density": 3.3768722594206535,
"density_atomic": 0.05764741743195789,
"volume": 381.6302790314402,
"volume_molar": 10.446505720933681,
"formula_full": "Na2 Bi2 C2 S2 O14",
"formula_reduced": "NaBiCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.1944599,
"energy_per_atom": -6.736111813636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.5764599,
"band_gap": 3.7245,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.741000Z",
"spacegroup": 4
},
{
"id": "mp-769564",
"created_at": "2022-09-04T14:44:03.828996Z",
"structure_string": "Na4 V4 P4 C4 O28\n1.0\n0.357850 5.461851 0.000000\n0.000000 0.000000 6.433468\n17.332563 -0.568031 -0.000002\nNa V P C O\n4 4 4 4 28\ndirect\n0.777694 0.250001 0.038937 Na\n0.777920 0.250002 0.538923 Na\n0.222327 0.749999 0.461056 Na\n0.222065 0.749997 0.961080 Na\n0.773131 0.750001 0.669156 V\n0.226962 0.249998 0.830843 V\n0.773067 0.750001 0.169187 V\n0.226895 0.249999 0.330786 V\n0.739191 0.250000 0.217124 P\n0.739268 0.250000 0.717133 P\n0.260790 0.750000 0.282859 P\n0.260758 0.750000 0.782899 P\n0.697574 0.750001 0.030619 C\n0.697816 0.750001 0.530479 C\n0.302425 0.249998 0.469360 C\n0.302220 0.250000 0.969531 C\n0.344167 0.249999 0.039381 O\n0.344557 0.249998 0.539268 O\n0.655842 0.750001 0.460631 O\n0.655432 0.750002 0.960715 O\n0.919906 0.750001 0.059817 O\n0.920088 0.750002 0.559742 O\n0.080087 0.250000 0.440165 O\n0.079954 0.250003 0.940258 O\n0.527569 0.749999 0.086991 O\n0.527719 0.750001 0.586863 O\n0.472428 0.249998 0.412993 O\n0.472339 0.249999 0.913151 O\n0.073248 0.750001 0.217793 O\n0.072841 0.750002 0.717901 O\n0.926723 0.249999 0.282193 O\n0.927100 0.249997 0.782138 O\n0.479211 0.250000 0.254794 O\n0.479531 0.249999 0.754925 O\n0.520767 0.750000 0.245186 O\n0.520434 0.750002 0.745091 O\n0.775539 0.059690 0.163987 O\n0.775449 0.059703 0.663983 O\n0.775541 0.440311 0.163987 O\n0.775452 0.440299 0.663984 O\n0.224460 0.559689 0.335997 O\n0.224527 0.559694 0.836047 O\n0.224460 0.940310 0.335997 O\n0.224528 0.940303 0.836049 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-V",
"density": 2.491136158363452,
"density_atomic": 0.07208972728991563,
"volume": 610.350484793067,
"volume_molar": 8.353673937177476,
"formula_full": "Na4 V4 P4 C4 O28",
"formula_reduced": "NaVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -342.60172553,
"energy_per_atom": -7.786402852954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.56572553,
"band_gap": 1.2233999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0996465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.630000Z",
"spacegroup": 11
},
{
"id": "mp-761016",
"created_at": "2022-09-04T14:44:04.821288Z",
"structure_string": "Na2 Mn2 P2 C2 O14\n1.0\n5.158492 0.000000 0.000000\n-0.172110 6.191394 0.000000\n-0.262831 -0.292752 9.427246\nNa Mn P C O\n2 2 2 2 14\ndirect\n0.252842 0.051838 0.769975 Na\n0.747158 0.948162 0.230025 Na\n0.784291 0.752280 0.649586 Mn\n0.215709 0.247720 0.350414 Mn\n0.721338 0.243499 0.562111 P\n0.278662 0.756501 0.437889 P\n0.708097 0.750544 0.900522 C\n0.291903 0.249456 0.099478 C\n0.335386 0.241725 0.972137 O\n0.939500 0.766677 0.844110 O\n0.525972 0.727582 0.797645 O\n0.833120 0.448351 0.640561 O\n0.753386 0.065282 0.674907 O\n0.128806 0.811015 0.572548 O\n0.427285 0.255916 0.524953 O\n0.572715 0.744084 0.475047 O\n0.871194 0.188985 0.427452 O\n0.246614 0.934718 0.325093 O\n0.166880 0.551649 0.359439 O\n0.474028 0.272418 0.202355 O\n0.060500 0.233323 0.155890 O\n0.664614 0.758275 0.027863 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.569020667653197,
"density_atomic": 0.0730679019862518,
"volume": 301.08980006213187,
"volume_molar": 8.24184162442916,
"formula_full": "Na2 Mn2 P2 C2 O14",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -167.53012272,
"energy_per_atom": -7.615005578181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.57612272,
"band_gap": 1.3064,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0003288,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.569000Z",
"spacegroup": 2
},
{
"id": "mp-755407",
"created_at": "2022-09-04T14:43:09.667464Z",
"structure_string": "K4 V4 P4 C4 O28\n1.0\n0.190571 0.001247 5.370382\n10.372368 6.277475 -0.100342\n-10.374131 6.280057 0.103256\nK V P C O\n4 4 4 4 28\ndirect\n0.236984 0.305389 0.087828 K\n0.236929 0.805244 0.587643 K\n0.763779 0.837424 0.055049 K\n0.763744 0.337536 0.555081 K\n0.779228 0.064465 0.712461 V\n0.220788 0.962467 0.314365 V\n0.779269 0.564341 0.212319 V\n0.220742 0.462397 0.814423 V\n0.720500 0.360007 0.911185 P\n0.720586 0.860055 0.411176 P\n0.279437 0.660979 0.109820 P\n0.279363 0.160965 0.609822 P\n0.707281 0.436376 0.311708 C\n0.707382 0.936203 0.811556 C\n0.292545 0.561379 0.686083 C\n0.292602 0.061398 0.185997 C\n0.328158 0.112321 0.121014 O\n0.328097 0.612301 0.621112 O\n0.671760 0.871183 0.862440 O\n0.671556 0.371428 0.362649 O\n0.931492 0.466312 0.286398 O\n0.931553 0.966226 0.786283 O\n0.068355 0.536305 0.716320 O\n0.068414 0.036350 0.216247 O\n0.529143 0.487182 0.269029 O\n0.529174 0.987034 0.768940 O\n0.470784 0.518572 0.736722 O\n0.470826 0.018592 0.236632 O\n0.777291 0.216293 0.857035 O\n0.777462 0.716302 0.356820 O\n0.223409 0.607244 0.966133 O\n0.223525 0.107300 0.466138 O\n0.777460 0.409866 0.051909 O\n0.777384 0.909897 0.551897 O\n0.221567 0.801717 0.160203 O\n0.221617 0.301726 0.660255 O\n0.111310 0.599343 0.164466 O\n0.111127 0.099388 0.664491 O\n0.888719 0.415265 0.850230 O\n0.888758 0.915464 0.350309 O\n0.441605 0.377431 0.890329 O\n0.441684 0.877484 0.390254 O\n0.558360 0.640281 0.127407 O\n0.558250 0.140275 0.627522 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-V",
"density": 2.325601273994507,
"density_atomic": 0.0628748843077067,
"volume": 699.8024805050311,
"volume_molar": 9.577975094996484,
"formula_full": "K4 V4 P4 C4 O28",
"formula_reduced": "KVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -342.99651942,
"energy_per_atom": -7.795375441363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.96051942,
"band_gap": 1.58,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001783,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.568000Z",
"spacegroup": 4
}
]
}