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=15",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=13",
"results": [
{
"id": "mp-767952",
"created_at": "2022-09-04T14:46:08.533932Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.256446 0.000000 0.000000\n0.000000 5.230759 0.000000\n0.000000 0.632804 18.139870\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.530151 0.757080 0.630643 Na\n0.469849 0.242920 0.369357 Na\n0.969849 0.757080 0.130643 Na\n0.030151 0.242920 0.869357 Na\n0.246871 0.216941 0.578770 Mn\n0.753129 0.783059 0.421230 Mn\n0.253129 0.216941 0.078770 Mn\n0.746871 0.783059 0.921230 Mn\n0.748569 0.281242 0.533271 P\n0.251431 0.718758 0.466729 P\n0.751431 0.281242 0.033271 P\n0.248569 0.718758 0.966729 P\n0.256520 0.270519 0.710984 C\n0.743480 0.729481 0.289016 C\n0.243480 0.270519 0.210984 C\n0.756520 0.729481 0.789016 C\n0.761996 0.699411 0.722232 O\n0.253430 0.047743 0.678797 O\n0.252389 0.459971 0.660142 O\n0.943537 0.215460 0.581824 O\n0.558644 0.216134 0.586457 O\n0.739362 0.571877 0.511958 O\n0.263100 0.872595 0.537274 O\n0.736900 0.127405 0.462726 O\n0.260638 0.428123 0.488042 O\n0.441356 0.783866 0.413543 O\n0.056463 0.784540 0.418176 O\n0.747611 0.540029 0.339858 O\n0.746570 0.952257 0.321203 O\n0.238004 0.300589 0.277768 O\n0.738004 0.699411 0.222232 O\n0.246570 0.047743 0.178797 O\n0.247611 0.459971 0.160142 O\n0.941356 0.216134 0.086457 O\n0.556463 0.215460 0.081824 O\n0.760638 0.571877 0.011958 O\n0.236900 0.872595 0.037274 O\n0.763100 0.127405 0.962726 O\n0.239362 0.428123 0.988042 O\n0.443537 0.784540 0.918176 O\n0.058644 0.783866 0.913543 O\n0.752389 0.540029 0.839858 O\n0.753430 0.952257 0.821203 O\n0.261996 0.300589 0.777768 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.6059558600297783,
"density_atomic": 0.07411841008468634,
"volume": 593.644682201445,
"volume_molar": 8.125026903733112,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.68586431,
"energy_per_atom": -7.606496916136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.77786431,
"band_gap": 0.4927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9993421,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.834000Z",
"spacegroup": 14
},
{
"id": "mp-774684",
"created_at": "2022-09-04T14:41:19.931419Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.248153 0.000000 0.000000\n0.000000 5.246204 0.000000\n0.000000 0.793345 18.346003\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.972047 0.758662 0.880657 Na\n0.472047 0.241338 0.619343 Na\n0.527953 0.758662 0.380657 Na\n0.027953 0.241338 0.119343 Na\n0.266693 0.216982 0.827672 Mn\n0.766693 0.783018 0.672328 Mn\n0.233307 0.216982 0.327672 Mn\n0.733307 0.783018 0.172328 Mn\n0.760196 0.277539 0.782576 P\n0.260196 0.722461 0.717424 P\n0.739804 0.277539 0.282576 P\n0.239804 0.722461 0.217424 P\n0.254577 0.274009 0.957869 C\n0.754577 0.725991 0.542131 C\n0.245423 0.274009 0.457869 C\n0.745423 0.725991 0.042131 C\n0.751966 0.693799 0.976409 O\n0.257906 0.050886 0.927157 O\n0.257611 0.461456 0.906603 O\n0.954064 0.208155 0.832699 O\n0.569660 0.214313 0.833812 O\n0.767642 0.567767 0.761652 O\n0.252905 0.874289 0.786959 O\n0.752905 0.125711 0.713041 O\n0.267642 0.432233 0.738348 O\n0.454064 0.791845 0.667301 O\n0.069660 0.785687 0.666188 O\n0.757611 0.538544 0.593397 O\n0.757906 0.949114 0.572843 O\n0.251966 0.306201 0.523591 O\n0.748034 0.693799 0.476409 O\n0.242094 0.050886 0.427157 O\n0.242389 0.461456 0.406603 O\n0.930340 0.214313 0.333812 O\n0.545936 0.208155 0.332699 O\n0.732358 0.567767 0.261652 O\n0.247095 0.874289 0.286959 O\n0.747095 0.125711 0.213041 O\n0.232358 0.432233 0.238348 O\n0.430340 0.785687 0.166188 O\n0.045936 0.791845 0.167301 O\n0.742389 0.538544 0.093397 O\n0.742094 0.949114 0.072843 O\n0.248034 0.306201 0.023591 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.5724997842586044,
"density_atomic": 0.07316685477177176,
"volume": 601.3651965394511,
"volume_molar": 8.230695140285546,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.73615272,
"energy_per_atom": -7.607639834545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.82815272,
"band_gap": 0.4927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9992658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.242000Z",
"spacegroup": 14
},
{
"id": "mp-39684",
"created_at": "2022-09-04T14:42:15.057788Z",
"structure_string": "Gd4 Ti4 Cd4 Sb4 O28\n1.0\n7.323776 0.000000 0.000000\n0.000000 7.323776 0.000000\n0.000000 0.000000 10.392180\nGd Ti Cd Sb O\n4 4 4 4 28\ndirect\n0.000000 0.735613 0.000000 Gd\n0.000000 0.264387 0.500000 Gd\n0.264387 0.000000 0.250000 Gd\n0.735613 0.000000 0.750000 Gd\n0.762437 0.000000 0.250000 Ti\n0.000000 0.762437 0.500000 Ti\n0.237563 0.000000 0.750000 Ti\n0.000000 0.237563 0.000000 Ti\n0.500000 0.742079 0.000000 Cd\n0.257921 0.500000 0.250000 Cd\n0.500000 0.257921 0.500000 Cd\n0.742079 0.500000 0.750000 Cd\n0.244400 0.500000 0.750000 Sb\n0.500000 0.755600 0.500000 Sb\n0.500000 0.244400 0.000000 Sb\n0.755600 0.500000 0.250000 Sb\n0.252869 0.747131 0.125000 O\n0.551416 0.946395 0.368183 O\n0.765131 0.750739 0.176523 O\n0.747131 0.252869 0.625000 O\n0.951872 0.951872 0.375000 O\n0.048128 0.048128 0.875000 O\n0.053605 0.448584 0.881817 O\n0.048128 0.951872 0.625000 O\n0.249261 0.234869 0.073477 O\n0.234869 0.249261 0.676523 O\n0.249261 0.765131 0.426523 O\n0.448584 0.946395 0.631817 O\n0.448584 0.053605 0.868183 O\n0.450484 0.450484 0.875000 O\n0.549516 0.549516 0.375000 O\n0.551416 0.053605 0.131817 O\n0.549516 0.450484 0.125000 O\n0.750739 0.765131 0.573477 O\n0.765131 0.249261 0.323477 O\n0.747131 0.747131 0.875000 O\n0.750739 0.234869 0.926523 O\n0.946395 0.551416 0.381817 O\n0.951872 0.048128 0.125000 O\n0.946395 0.448584 0.118183 O\n0.053605 0.551416 0.618183 O\n0.234869 0.750739 0.823477 O\n0.252869 0.252869 0.375000 O\n0.450484 0.549516 0.625000 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Gd",
"Ti",
"Cd",
"Sb",
"O"
],
"chemical_system": "Cd-Gd-O-Sb-Ti",
"density": 6.569125414496821,
"density_atomic": 0.0789361445463313,
"volume": 557.4125801669265,
"volume_molar": 7.629129589000036,
"formula_full": "Gd4 Ti4 Cd4 Sb4 O28",
"formula_reduced": "GdTiCdSbO7",
"formula_anonymous": "ABCDE7",
"energy": -369.26095584,
"energy_per_atom": -8.392294450909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.02495584,
"band_gap": 2.3292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.305000Z",
"spacegroup": 91
},
{
"id": "mp-768656",
"created_at": "2022-09-04T14:41:45.291293Z",
"structure_string": "Na2 Sb2 C2 S2 O14\n1.0\n6.805912 0.000000 0.000000\n0.000000 5.844262 0.000000\n0.000000 0.706483 8.999766\nNa Sb C S O\n2 2 2 2 14\ndirect\n0.499500 0.243513 0.783773 Na\n0.999500 0.756487 0.216227 Na\n0.757287 0.794315 0.636810 Sb\n0.257287 0.205685 0.363190 Sb\n0.737796 0.723280 0.919121 C\n0.237796 0.276720 0.080879 C\n0.257202 0.726891 0.598287 S\n0.757202 0.273109 0.401713 S\n0.253123 0.305041 0.945641 O\n0.746204 0.932656 0.840627 O\n0.716244 0.556269 0.825963 O\n0.081026 0.782139 0.689436 O\n0.420414 0.875390 0.651103 O\n0.719678 0.203924 0.563793 O\n0.309376 0.483628 0.615942 O\n0.809376 0.516372 0.384058 O\n0.219678 0.796076 0.436207 O\n0.920414 0.124610 0.348897 O\n0.581026 0.217861 0.310564 O\n0.216244 0.443731 0.174037 O\n0.246204 0.067344 0.159373 O\n0.753122 0.694959 0.054359 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Sb",
"C",
"S",
"O"
],
"chemical_system": "C-Na-O-S-Sb",
"density": 2.790875146783725,
"density_atomic": 0.06145758019673078,
"volume": 357.97048841780276,
"volume_molar": 9.798857587172536,
"formula_full": "Na2 Sb2 C2 S2 O14",
"formula_reduced": "NaSbCSO7",
"formula_anonymous": "ABCDE7",
"energy": -148.50223368,
"energy_per_atom": -6.750101530909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.88423368,
"band_gap": 3.8056,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.970000Z",
"spacegroup": 4
},
{
"id": "mp-768699",
"created_at": "2022-09-04T14:46:20.741880Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.236869 0.000000 0.000000\n-0.141162 8.344746 0.000000\n-0.050889 -0.755605 10.197072\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.967242 0.258771 0.876095 Li\n0.528817 0.260009 0.375744 Li\n0.471630 0.742190 0.622592 Li\n0.471870 0.739635 0.122932 Li\n0.249972 0.329382 0.603269 Mn\n0.251786 0.329603 0.103368 Mn\n0.753067 0.670242 0.896902 Mn\n0.755733 0.670953 0.397333 Mn\n0.749857 0.426300 0.637993 P\n0.746073 0.425985 0.138330 P\n0.247606 0.574595 0.861885 P\n0.257259 0.574104 0.362335 P\n0.250310 0.049229 0.645125 C\n0.255276 0.049500 0.144874 C\n0.745974 0.949955 0.854710 C\n0.741690 0.950228 0.355121 C\n0.253062 0.104013 0.527485 O\n0.758658 0.091733 0.830143 O\n0.234956 0.104228 0.027937 O\n0.230822 0.171164 0.735768 O\n0.726834 0.091848 0.331126 O\n0.260289 0.171712 0.236330 O\n0.945872 0.327423 0.595311 O\n0.559064 0.312000 0.594457 O\n0.941736 0.324793 0.095549 O\n0.555335 0.313023 0.095709 O\n0.226265 0.414945 0.928319 O\n0.755162 0.465276 0.789397 O\n0.271759 0.414398 0.428740 O\n0.736044 0.465762 0.289576 O\n0.274393 0.534728 0.711554 O\n0.733867 0.585766 0.571519 O\n0.276005 0.535159 0.211273 O\n0.740156 0.585673 0.071649 O\n0.056786 0.685142 0.892858 O\n0.442346 0.677259 0.916079 O\n0.445209 0.689376 0.410644 O\n0.058816 0.671703 0.399536 O\n0.726845 0.827210 0.764102 O\n0.267154 0.907958 0.669450 O\n0.740475 0.827564 0.263998 O\n0.754696 0.895560 0.972342 O\n0.270759 0.907604 0.168067 O\n0.760101 0.896295 0.472477 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7141379928968394,
"density_atomic": 0.08290819238406408,
"volume": 530.7075059141841,
"volume_molar": 7.263625688644885,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.37139571,
"energy_per_atom": -7.6675317206818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.46339571,
"band_gap": 0.7433000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.999877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.694000Z",
"spacegroup": 1
},
{
"id": "mp-1176704",
"created_at": "2022-09-04T14:45:16.376863Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.233086 0.000000 0.000000\n-1.842889 8.027776 0.000000\n-2.780122 -3.428728 8.344689\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.309779 0.552478 0.105420 Li\n0.542621 0.008084 0.283057 Li\n0.180073 0.938009 0.889473 Li\n0.686704 0.435183 0.892069 Li\n0.188078 0.946472 0.335447 Fe\n0.696783 0.447858 0.332194 Fe\n0.807773 0.057709 0.668737 Fe\n0.304082 0.554853 0.664500 Fe\n0.449009 0.699092 0.421567 P\n0.946604 0.201006 0.421887 P\n0.555288 0.303031 0.577593 P\n0.054119 0.803264 0.579340 P\n0.502197 0.244577 0.041812 C\n0.001779 0.752373 0.042274 C\n0.000252 0.249906 0.959498 C\n0.493924 0.749348 0.960580 C\n0.141869 0.887237 0.074028 O\n0.632487 0.387873 0.072907 O\n0.104579 0.354956 0.099388 O\n0.486290 0.217384 0.168418 O\n0.585542 0.860162 0.102300 O\n0.977755 0.731151 0.167436 O\n0.029112 0.089359 0.321159 O\n0.835628 0.278461 0.313490 O\n0.345442 0.780882 0.307867 O\n0.517338 0.579693 0.308380 O\n0.416379 0.143351 0.421389 O\n0.810145 0.077390 0.465793 O\n0.321275 0.581847 0.472581 O\n0.903944 0.657676 0.424816 O\n0.092791 0.347383 0.579315 O\n0.674245 0.426553 0.524461 O\n0.180550 0.922522 0.527512 O\n0.600578 0.846688 0.573899 O\n0.472111 0.410462 0.682002 O\n0.671819 0.235009 0.693266 O\n0.166354 0.729285 0.691900 O\n0.982472 0.921383 0.688696 O\n0.027896 0.276828 0.837378 O\n0.389964 0.136615 0.905175 O\n0.526591 0.772215 0.840286 O\n0.892421 0.642227 0.905290 O\n0.359897 0.605667 0.923174 O\n0.860786 0.109842 0.916435 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.622597434220603,
"density_atomic": 0.07977827163265626,
"volume": 551.5286192536307,
"volume_molar": 7.548597677985934,
"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.37131519,
"energy_per_atom": -7.4857117088636365,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.11131519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.315000Z",
"spacegroup": 1
},
{
"id": "mp-753805",
"created_at": "2022-09-04T14:42:42.186428Z",
"structure_string": "Li4 V4 P4 C4 O28\n1.0\n8.368864 0.101259 0.001791\n0.471114 5.192854 6.398180\n-0.468350 -5.193741 6.398727\nLi V P C O\n4 4 4 4 28\ndirect\n0.099871 0.530141 0.719879 Li\n0.099890 0.030089 0.219843 Li\n0.900118 0.469926 0.280058 Li\n0.900151 0.969834 0.780136 Li\n0.322875 0.269419 0.480672 V\n0.677087 0.730685 0.519396 V\n0.323090 0.769401 0.980735 V\n0.677031 0.230583 0.019324 V\n0.423079 0.498751 0.751380 P\n0.423103 0.998773 0.251416 P\n0.576916 0.501202 0.248678 P\n0.576907 0.001249 0.748606 P\n0.051112 0.700747 0.049307 C\n0.051045 0.200670 0.549306 C\n0.948904 0.299255 0.950648 C\n0.948924 0.799285 0.450654 C\n0.077045 0.824994 0.925289 O\n0.076903 0.324943 0.425322 O\n0.923046 0.175038 0.074691 O\n0.923041 0.675046 0.574682 O\n0.081373 0.342306 0.907635 O\n0.081383 0.842313 0.407661 O\n0.918614 0.657806 0.092214 O\n0.918584 0.157649 0.592314 O\n0.190387 0.626864 0.123078 O\n0.190351 0.126819 0.623064 O\n0.809607 0.373141 0.876923 O\n0.809614 0.873147 0.376896 O\n0.438201 0.413552 0.336451 O\n0.438228 0.913617 0.836443 O\n0.561799 0.586408 0.663556 O\n0.561783 0.086371 0.163560 O\n0.496258 0.357891 0.892651 O\n0.496206 0.857953 0.392765 O\n0.503744 0.642041 0.107387 O\n0.503714 0.142075 0.607337 O\n0.309607 0.433670 0.627449 O\n0.309701 0.933699 0.127436 O\n0.309296 0.622812 0.816070 O\n0.309257 0.122813 0.316067 O\n0.690707 0.377178 0.183954 O\n0.690727 0.877186 0.683938 O\n0.690351 0.566349 0.372583 O\n0.690369 0.066307 0.872545 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-V",
"density": 2.5448935908015202,
"density_atomic": 0.07919787384492039,
"volume": 555.570470062841,
"volume_molar": 7.6039172109495325,
"formula_full": "Li4 V4 P4 C4 O28",
"formula_reduced": "LiVPCO7",
"formula_anonymous": "ABCDE7",
"energy": -345.73744499000003,
"energy_per_atom": -7.857669204318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.70144499,
"band_gap": 1.0886,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.03e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.413000Z",
"spacegroup": 11
},
{
"id": "mp-770821",
"created_at": "2022-09-04T14:40:30.417171Z",
"structure_string": "Na2 Fe2 As2 C2 O14\n1.0\n9.352074 0.000000 0.016559\n0.000000 6.681705 0.000000\n0.240937 0.000000 5.392122\nNa Fe As C O\n2 2 2 2 14\ndirect\n0.230550 0.482563 0.232728 Na\n0.769450 0.982563 0.767272 Na\n0.352060 0.762840 0.792648 Fe\n0.647940 0.262840 0.207352 Fe\n0.428441 0.253567 0.722235 As\n0.571559 0.753567 0.277765 As\n0.082434 0.745756 0.724460 C\n0.917566 0.245756 0.275540 C\n0.049610 0.251528 0.307471 O\n0.134213 0.748665 0.942497 O\n0.177384 0.738610 0.541003 O\n0.322550 0.051173 0.787634 O\n0.325904 0.457816 0.801216 O\n0.411610 0.740291 0.133430 O\n0.470213 0.265039 0.405435 O\n0.529787 0.765039 0.594565 O\n0.588390 0.240291 0.866570 O\n0.674096 0.957816 0.198784 O\n0.677450 0.551173 0.212366 O\n0.822616 0.238610 0.458997 O\n0.865787 0.248665 0.057503 O\n0.950390 0.751528 0.692529 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Fe",
"As",
"C",
"O"
],
"chemical_system": "As-C-Fe-Na-O",
"density": 2.737995326385085,
"density_atomic": 0.06529833391542632,
"volume": 336.9151811513929,
"volume_molar": 9.222502932157212,
"formula_full": "Na2 Fe2 As2 C2 O14",
"formula_reduced": "NaFeAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -154.30507097,
"energy_per_atom": -7.013866862272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.17507097,
"band_gap": 0.0951999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0013514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.994000Z",
"spacegroup": 4
},
{
"id": "mp-1176697",
"created_at": "2022-09-04T14:40:17.629367Z",
"structure_string": "Li2 Fe2 P2 C2 O14\n1.0\n5.146124 0.000000 0.000000\n0.328751 6.311841 0.000000\n0.403377 0.446236 8.853743\nLi Fe P C O\n2 2 2 2 14\ndirect\n0.301354 0.531595 0.273450 Li\n0.698646 0.468405 0.726550 Li\n0.791347 0.754884 0.146478 Fe\n0.208653 0.245116 0.853522 Fe\n0.690069 0.258460 0.072982 P\n0.309931 0.741540 0.927018 P\n0.729560 0.728489 0.435748 C\n0.270440 0.271511 0.564252 C\n0.528741 0.764324 0.353786 O\n0.950247 0.707697 0.360007 O\n0.284577 0.284298 0.422085 O\n0.676507 0.448377 0.177153 O\n0.814548 0.061682 0.155073 O\n0.149016 0.681457 0.076042 O\n0.407319 0.217407 0.031589 O\n0.592681 0.782593 0.968411 O\n0.850984 0.318543 0.923958 O\n0.323493 0.551623 0.822847 O\n0.185452 0.938318 0.844927 O\n0.715423 0.715702 0.577915 O\n0.471259 0.235676 0.646214 O\n0.049753 0.292303 0.639993 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.5148175432880446,
"density_atomic": 0.07649965429582847,
"volume": 287.58299893650184,
"volume_molar": 7.872114998993384,
"formula_full": "Li2 Fe2 P2 C2 O14",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -165.06331626,
"energy_per_atom": -7.502878011818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.93331626,
"band_gap": 0.0259,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.000333,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.015000Z",
"spacegroup": 2
},
{
"id": "mp-755603",
"created_at": "2022-09-04T14:48:29.439191Z",
"structure_string": "K2 P2 W2 C2 O14\n1.0\n6.539530 0.000000 0.000000\n0.000000 5.341601 0.000000\n0.000000 0.431788 10.570475\nK P W C O\n2 2 2 2 14\ndirect\n0.606949 0.759855 0.790979 K\n0.106949 0.240145 0.209021 K\n0.725215 0.268145 0.564080 P\n0.225215 0.731855 0.435920 P\n0.223249 0.226541 0.651357 W\n0.723249 0.773459 0.348643 W\n0.262672 0.288685 0.887021 C\n0.762672 0.711315 0.112979 C\n0.790277 0.666645 0.001126 O\n0.245632 0.065120 0.837684 O\n0.250163 0.474103 0.791843 O\n0.911909 0.215125 0.652752 O\n0.538820 0.205329 0.651161 O\n0.229874 0.907061 0.547517 O\n0.717389 0.545464 0.519861 O\n0.217389 0.454536 0.480139 O\n0.729874 0.092939 0.452483 O\n0.038820 0.794671 0.348839 O\n0.411909 0.784875 0.347248 O\n0.750163 0.525897 0.208157 O\n0.745632 0.934880 0.162316 O\n0.290277 0.333355 0.998874 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"K",
"P",
"W",
"C",
"O"
],
"chemical_system": "C-K-O-P-W",
"density": 3.399106970882299,
"density_atomic": 0.05958133040426532,
"volume": 369.2431815591862,
"volume_molar": 10.107429154634799,
"formula_full": "K2 P2 W2 C2 O14",
"formula_reduced": "KPWCO7",
"formula_anonymous": "ABCDE7",
"energy": -176.4220837,
"energy_per_atom": -8.019185622727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.9280837,
"band_gap": 2.8067,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:46.129000Z",
"spacegroup": 4
},
{
"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-770078",
"created_at": "2022-09-04T14:43:45.258110Z",
"structure_string": "Li4 Mn4 P4 C4 O28\n1.0\n6.244345 0.000000 0.000000\n0.000000 9.485604 0.000000\n0.000000 4.845936 8.979383\nLi Mn P C O\n4 4 4 4 28\ndirect\n0.467998 0.261322 0.495400 Li\n0.032002 0.261322 0.995400 Li\n0.532002 0.738678 0.504600 Li\n0.967998 0.738678 0.004600 Li\n0.749348 0.329153 0.688470 Mn\n0.750652 0.329153 0.188470 Mn\n0.250652 0.670847 0.311530 Mn\n0.249348 0.670847 0.811530 Mn\n0.250389 0.424807 0.676113 P\n0.249611 0.424807 0.176113 P\n0.749611 0.575193 0.323887 P\n0.750389 0.575193 0.823887 P\n0.741605 0.047940 0.371501 C\n0.758395 0.047940 0.871501 C\n0.258395 0.952060 0.628499 C\n0.241605 0.952060 0.128499 C\n0.743792 0.102317 0.726414 O\n0.756208 0.102317 0.226414 O\n0.266601 0.093729 0.533207 O\n0.735064 0.170374 0.401355 O\n0.233399 0.093729 0.033207 O\n0.764936 0.170374 0.901355 O\n0.053748 0.324489 0.681288 O\n0.440507 0.312332 0.689316 O\n0.059493 0.312332 0.189316 O\n0.446252 0.324489 0.181288 O\n0.727751 0.414787 0.469300 O\n0.259966 0.463049 0.308969 O\n0.772249 0.414787 0.969300 O\n0.240034 0.463049 0.808969 O\n0.740034 0.536951 0.691031 O\n0.272249 0.585213 0.530700 O\n0.759966 0.536951 0.191031 O\n0.227751 0.585213 0.030700 O\n0.946252 0.675511 0.318712 O\n0.559493 0.687668 0.310684 O\n0.553748 0.675511 0.818712 O\n0.940507 0.687668 0.810684 O\n0.264936 0.829626 0.598645 O\n0.733399 0.906271 0.466793 O\n0.235064 0.829626 0.098645 O\n0.766601 0.906271 0.966793 O\n0.256208 0.897683 0.273586 O\n0.243792 0.897683 0.773586 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.7082501666571095,
"density_atomic": 0.08272833821604277,
"volume": 531.8612817423603,
"volume_molar": 7.279417053287527,
"formula_full": "Li4 Mn4 P4 C4 O28",
"formula_reduced": "LiMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -337.29348829,
"energy_per_atom": -7.665761097500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.38548829,
"band_gap": 0.4956,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0024336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.625000Z",
"spacegroup": 14
}
]
}