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=-spacegroup&page=11526",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11524",
"results": [
{
"id": "mp-762932",
"created_at": "2022-09-04T14:46:16.859591Z",
"structure_string": "Li4 Ni5 O10\n1.0\n4.963821 0.000000 0.000000\n2.418759 5.132593 0.000000\n2.048780 1.280394 7.138811\nLi Ni O\n4 5 10\ndirect\n0.038445 0.443191 0.756521 Li\n0.472370 0.449768 0.953723 Li\n0.939448 0.547842 0.239538 Li\n0.362671 0.552065 0.439562 Li\n0.999511 0.002692 0.002556 Ni\n0.595263 0.002638 0.804123 Ni\n0.799931 0.997640 0.399466 Ni\n0.205389 0.996492 0.598483 Ni\n0.398776 0.000083 0.198037 Ni\n0.424392 0.205117 0.588055 O\n0.823245 0.208414 0.794237 O\n0.227138 0.226797 0.988293 O\n0.982686 0.790727 0.609519 O\n0.621449 0.200984 0.188123 O\n0.358694 0.807285 0.821242 O\n0.061026 0.186575 0.369717 O\n0.734813 0.806664 0.032130 O\n0.174613 0.791058 0.212177 O\n0.579849 0.783969 0.404597 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.393579155356653,
"density_atomic": 0.10446595466469151,
"volume": 181.87743615597108,
"volume_molar": 5.764692218943006,
"formula_full": "Li4 Ni5 O10",
"formula_reduced": "Li4(NiO2)5",
"formula_anonymous": "A4B5C10",
"energy": -111.59064598,
"energy_per_atom": -5.8731918936842105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.01564598,
"band_gap": 0.3227000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.697000Z",
"spacegroup": 1
},
{
"id": "mp-1179365",
"created_at": "2022-09-04T14:46:16.938556Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.242470 0.000000 0.000000\n-0.062179 6.305431 0.000000\n-0.343985 -0.424767 11.418198\nSr H O\n2 32 20\ndirect\n0.027067 0.008003 0.501129 Sr\n0.993179 0.994581 0.014118 Sr\n0.573235 0.986646 0.625701 H\n0.648916 0.749304 0.612874 H\n0.303222 0.177680 0.713947 H\n0.419449 0.296863 0.609256 H\n0.759475 0.402780 0.617835 H\n0.001925 0.475584 0.633181 H\n0.206539 0.749375 0.719276 H\n0.312158 0.627182 0.610658 H\n0.563377 0.050667 0.152931 H\n0.610149 0.282795 0.109026 H\n0.271403 0.801432 0.221666 H\n0.388276 0.720813 0.108143 H\n0.805195 0.740921 0.225054 H\n0.721993 0.616269 0.108810 H\n0.041641 0.447998 0.146515 H\n0.275436 0.393153 0.103146 H\n0.289909 0.178694 0.292156 H\n0.420302 0.282623 0.400015 H\n0.643945 0.718865 0.397903 H\n0.594138 0.950736 0.354758 H\n0.072817 0.564195 0.354202 H\n0.310293 0.618612 0.397809 H\n0.827092 0.262578 0.286913 H\n0.749998 0.387429 0.399902 H\n0.402180 0.934964 0.867549 H\n0.363428 0.693398 0.894931 H\n0.598906 0.258901 0.888947 H\n0.696084 0.079275 0.798510 H\n0.055372 0.314581 0.793518 H\n0.268493 0.361449 0.882612 H\n0.926758 0.598715 0.843595 H\n0.697227 0.605334 0.900188 H\n0.530411 0.508033 0.574637 O\n0.494484 0.493359 0.059382 O\n0.531098 0.504225 0.443920 O\n0.481659 0.482247 0.928748 O\n0.704715 0.898519 0.626697 O\n0.353642 0.154459 0.633244 O\n0.907237 0.348224 0.640094 O\n0.173035 0.695022 0.637691 O\n0.681251 0.154877 0.145162 O\n0.324665 0.852412 0.146661 O\n0.854001 0.684272 0.148008 O\n0.140565 0.327378 0.135476 O\n0.352001 0.142762 0.368823 O\n0.711562 0.846942 0.360881 O\n0.174186 0.685417 0.365694 O\n0.880240 0.316645 0.365019 O\n0.286507 0.827014 0.868976 O\n0.663383 0.112195 0.880352 O\n0.154686 0.253920 0.851428 O\n0.833900 0.690027 0.888856 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9488930026419904,
"density_atomic": 0.12015032464720511,
"volume": 449.4369878613235,
"volume_molar": 5.012171858613521,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.24050013,
"energy_per_atom": -5.282231483888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.50050013,
"band_gap": 3.9505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.878000Z",
"spacegroup": 1
},
{
"id": "mp-776087",
"created_at": "2022-09-04T14:46:16.966155Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n2.763627 -2.482913 -6.642567\n4.498936 5.316848 0.080890\n3.143465 -2.806305 6.609528\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.077733 0.651133 0.266177 Li\n0.580995 0.151152 0.768800 Li\n0.420301 0.846991 0.233254 Li\n0.920256 0.350557 0.730088 Li\n0.500018 0.499407 0.499715 Mn\n0.249336 0.749445 0.748778 Mn\n0.000302 0.001856 0.001662 V\n0.751142 0.248784 0.250317 V\n0.222952 0.100377 0.459901 P\n0.280572 0.402904 0.041853 P\n0.717697 0.600674 0.955061 P\n0.779783 0.896161 0.544264 P\n0.104028 0.269002 0.017878 O\n0.039494 0.212350 0.426298 O\n0.462579 0.288376 0.074246 O\n0.689290 0.000706 0.348043 O\n0.400147 0.235327 0.484211 O\n0.330486 0.548380 0.213455 O\n0.825714 0.044276 0.713311 O\n0.809109 0.495168 0.150564 O\n0.187419 0.509729 0.845881 O\n0.174345 0.954584 0.289038 O\n0.671101 0.453876 0.784540 O\n0.602851 0.760616 0.519465 O\n0.314108 0.992753 0.655227 O\n0.533637 0.712725 0.920937 O\n0.964452 0.786230 0.578281 O\n0.892656 0.737364 0.980708 O\n0.767959 0.103398 0.030567 F\n0.255600 0.598526 0.520261 F\n0.742214 0.393422 0.469961 F\n0.231721 0.903754 0.977254 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"Mn",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.1564926853074593,
"density_atomic": 0.08747211721923114,
"volume": 365.83086150525526,
"volume_molar": 6.884640444802227,
"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -240.07870866,
"energy_per_atom": -7.502459645625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.50270866,
"band_gap": 0.7482,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.734000Z",
"spacegroup": 1
},
{
"id": "mp-762575",
"created_at": "2022-09-04T14:46:17.237874Z",
"structure_string": "Li4 Fe6 O12\n1.0\n5.128418 0.000000 0.000000\n-2.522350 4.474710 0.000000\n-2.494279 -1.535465 10.097718\nLi Fe O\n4 6 12\ndirect\n0.846844 0.254845 0.741763 Li\n0.512053 0.426362 0.241727 Li\n0.156167 0.758206 0.243439 Li\n0.165827 0.923802 0.743251 Li\n0.980084 0.161614 0.481928 Fe\n0.003156 0.333899 0.007273 Fe\n0.669793 0.499469 0.507690 Fe\n0.652281 0.652236 0.981784 Fe\n0.334441 0.831405 0.506600 Fe\n0.340720 0.998646 0.007201 Fe\n0.088932 0.031825 0.107293 O\n0.392716 0.174468 0.606622 O\n0.576172 0.133046 0.389128 O\n0.243684 0.273029 0.890391 O\n0.737460 0.386810 0.107249 O\n0.059221 0.529133 0.610363 O\n0.276655 0.490325 0.398570 O\n0.940796 0.626244 0.890232 O\n0.402295 0.694786 0.108236 O\n0.740015 0.884043 0.604799 O\n0.937853 0.785833 0.393931 O\n0.587729 0.972418 0.897458 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.9758956723374976,
"density_atomic": 0.0949404164816196,
"volume": 231.72428366436736,
"volume_molar": 6.343073880622677,
"formula_full": "Li4 Fe6 O12",
"formula_reduced": "Li2(FeO2)3",
"formula_anonymous": "A2B3C6",
"energy": -155.85701273,
"energy_per_atom": -7.084409669545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.07701273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.800000Z",
"spacegroup": 1
},
{
"id": "mp-781803",
"created_at": "2022-09-04T14:46:17.176802Z",
"structure_string": "Li6 Ti4 P6 O24\n1.0\n8.460793 0.000000 0.000000\n4.223620 7.337415 0.000000\n4.229531 2.412066 7.719462\nLi Ti P O\n6 4 6 24\ndirect\n0.242641 0.574341 0.350258 Li\n0.432382 0.161601 0.650213 Li\n0.077472 0.731333 0.866063 Li\n0.928101 0.267960 0.135448 Li\n0.669643 0.922367 0.138298 Li\n0.730146 0.333109 0.860726 Li\n0.142223 0.138404 0.563106 Ti\n0.343201 0.346058 0.958659 Ti\n0.641772 0.657942 0.040542 Ti\n0.848109 0.853655 0.435896 Ti\n0.044284 0.457495 0.748899 P\n0.544894 0.251710 0.249092 P\n0.250727 0.959193 0.249950 P\n0.748391 0.043288 0.750973 P\n0.459823 0.745977 0.751986 P\n0.956900 0.539542 0.248431 P\n0.201452 0.156790 0.109604 O\n0.150832 0.533577 0.098496 O\n0.016415 0.607972 0.575911 O\n0.148578 0.256870 0.722813 O\n0.127394 0.854889 0.278101 O\n0.539271 0.206389 0.103556 O\n0.392559 0.205862 0.423902 O\n0.165622 0.496469 0.804850 O\n0.502962 0.467427 0.199378 O\n0.202081 0.994801 0.420514 O\n0.749325 0.129874 0.265219 O\n0.465945 0.837050 0.194256 O\n0.532212 0.170605 0.803817 O\n0.256174 0.868490 0.733251 O\n0.791592 0.009552 0.583553 O\n0.495064 0.530769 0.807955 O\n0.829025 0.508971 0.190951 O\n0.611249 0.802038 0.579474 O\n0.479471 0.788252 0.891052 O\n0.870830 0.143305 0.733118 O\n0.856302 0.744334 0.267795 O\n0.996745 0.389535 0.416142 O\n0.849321 0.457380 0.897137 O\n0.791871 0.850824 0.900614 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7822245547903943,
"density_atomic": 0.08346776883785967,
"volume": 479.22689868111854,
"volume_molar": 7.214929599589885,
"formula_full": "Li6 Ti4 P6 O24",
"formula_reduced": "Li3Ti2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -309.15301957,
"energy_per_atom": -7.728825489250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.66501957,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.521000Z",
"spacegroup": 1
},
{
"id": "mp-1189523",
"created_at": "2022-09-04T14:46:17.098327Z",
"structure_string": "Mn3 As2 O14\n1.0\n5.421349 0.000000 0.000000\n-2.178485 4.974291 0.000000\n-0.207959 -1.153211 9.598957\nMn As O\n3 2 14\ndirect\n0.389643 0.221247 0.511057 Mn\n0.995390 0.004499 0.999033 Mn\n0.495822 0.504688 0.001000 Mn\n0.497072 0.073737 0.199508 As\n0.487408 0.933991 0.796762 As\n0.159604 0.901717 0.148544 O\n0.827940 0.096255 0.843842 O\n0.653908 0.884537 0.098989 O\n0.341030 0.126725 0.906079 O\n0.647219 0.396439 0.153950 O\n0.345581 0.613496 0.846710 O\n0.562042 0.063421 0.371261 O\n0.386604 0.921067 0.628867 O\n0.158242 0.367711 0.074672 O\n0.830517 0.638294 0.924398 O\n0.276359 0.367975 0.391251 O\n0.115853 0.263252 0.593533 O\n0.049650 0.919219 0.453676 O\n0.654014 0.433827 0.601169 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mn",
"As",
"O"
],
"chemical_system": "As-Mn-O",
"density": 3.4553520527900874,
"density_atomic": 0.07339914492627923,
"volume": 258.85860140582366,
"volume_molar": 8.204647024224233,
"formula_full": "Mn3 As2 O14",
"formula_reduced": "Mn3(AsO7)2",
"formula_anonymous": "A2B3C14",
"energy": -127.70879198999998,
"energy_per_atom": -6.721515367894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.08679199,
"band_gap": 0.0369,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9672872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.708000Z",
"spacegroup": 1
},
{
"id": "mp-1234593",
"created_at": "2022-09-04T14:46:21.227066Z",
"structure_string": "Ca1 Cu1 P4 Ru2 O14\n1.0\n5.004297 0.056512 0.188342\n-2.217185 -6.735278 0.261032\n-0.012202 0.132385 -8.374396\nCa Cu P Ru O\n1 1 4 2 14\ndirect\n0.402895 0.069173 0.605912 Ca\n0.796172 0.936154 0.325933 Cu\n0.399340 0.746052 0.830561 P\n0.620038 0.264823 0.193669 P\n0.051062 0.659670 0.274870 P\n0.992572 0.346700 0.742037 P\n0.521310 0.511322 0.510448 Ru\n0.016055 0.002564 0.006208 Ru\n0.164043 0.835063 0.171295 O\n0.875373 0.160428 0.833839 O\n0.487845 0.753624 0.654071 O\n0.526334 0.258805 0.368237 O\n0.193358 0.524948 0.859586 O\n0.816767 0.487394 0.165932 O\n0.222841 0.891149 0.833831 O\n0.814385 0.131079 0.182805 O\n0.279588 0.582006 0.334552 O\n0.736539 0.400101 0.681126 O\n0.635522 0.779678 0.957607 O\n0.391623 0.225318 0.061227 O\n0.170775 0.303367 0.606159 O\n0.885564 0.723174 0.417283 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Ca-Cu-O-P-Ru",
"density": 3.863108997497439,
"density_atomic": 0.07830055659460108,
"volume": 280.9686285361211,
"volume_molar": 7.691057409948519,
"formula_full": "Ca1 Cu1 P4 Ru2 O14",
"formula_reduced": "CaCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -163.81519201,
"energy_per_atom": -7.446145091363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.19719201,
"band_gap": 0.008,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.165000Z",
"spacegroup": 1
},
{
"id": "mp-772658",
"created_at": "2022-09-04T14:46:17.295924Z",
"structure_string": "Li9 Mn7 V12 O48\n1.0\n5.024009 0.000000 0.000000\n-0.042501 10.252855 0.000000\n-0.174002 -0.064630 17.079664\nLi Mn V O\n9 7 12 48\ndirect\n0.245239 0.420376 0.965562 Li\n0.260955 0.743956 0.305625 Li\n0.254825 0.259017 0.798873 Li\n0.254538 0.583446 0.468344 Li\n0.401114 0.746668 0.749198 Li\n0.597206 0.251230 0.250670 Li\n0.747679 0.083941 0.532826 Li\n0.747781 0.742711 0.202355 Li\n0.745855 0.250021 0.697036 Li\n0.096518 0.251790 0.253315 Mn\n0.239474 0.069040 0.974189 Mn\n0.266051 0.935651 0.476066 Mn\n0.731692 0.435659 0.523748 Mn\n0.756967 0.565279 0.026146 Mn\n0.744245 0.924416 0.028233 Mn\n0.901223 0.746988 0.745865 Mn\n0.208923 0.742539 0.942676 V\n0.220550 0.024150 0.660090 V\n0.207589 0.474691 0.651828 V\n0.280603 0.528176 0.155597 V\n0.291748 0.974498 0.157919 V\n0.270406 0.253351 0.444552 V\n0.728178 0.753077 0.554711 V\n0.698730 0.026774 0.841426 V\n0.726437 0.473720 0.842026 V\n0.784710 0.525176 0.342237 V\n0.790624 0.975799 0.346606 V\n0.784164 0.250111 0.057573 V\n0.063050 0.234309 0.994840 O\n0.054833 0.611642 0.370372 O\n0.082155 0.890926 0.378769 O\n0.099324 0.629039 0.207866 O\n0.103085 0.878165 0.209810 O\n0.101352 0.108522 0.466809 O\n0.050129 0.374950 0.467557 O\n0.078833 0.005526 0.071388 O\n0.069145 0.494550 0.072827 O\n0.130333 0.746642 0.845454 O\n0.134168 0.621687 0.703818 O\n0.136634 0.875673 0.708982 O\n0.332463 0.124225 0.205586 O\n0.323310 0.376195 0.203750 O\n0.327305 0.253895 0.342129 O\n0.418403 0.988996 0.573487 O\n0.423984 0.509934 0.571389 O\n0.402095 0.891590 0.966118 O\n0.435714 0.624677 0.966472 O\n0.423515 0.113684 0.720412 O\n0.390102 0.375887 0.705984 O\n0.409168 0.110738 0.880830 O\n0.447790 0.393710 0.869096 O\n0.439176 0.767196 0.494162 O\n0.558331 0.266985 0.505560 O\n0.577962 0.608842 0.120974 O\n0.581427 0.888308 0.124475 O\n0.586959 0.617735 0.285183 O\n0.612190 0.879822 0.287486 O\n0.558412 0.117223 0.036239 O\n0.602049 0.390279 0.035165 O\n0.574314 0.007919 0.427286 O\n0.580826 0.488052 0.426827 O\n0.672473 0.754301 0.656936 O\n0.666707 0.623627 0.790210 O\n0.671840 0.874373 0.796540 O\n0.866196 0.122146 0.295890 O\n0.863657 0.375915 0.290999 O\n0.868469 0.244748 0.154835 O\n0.919124 0.518025 0.929922 O\n0.913066 0.987839 0.931148 O\n0.898544 0.608743 0.533226 O\n0.948455 0.875625 0.531876 O\n0.909296 0.121169 0.796527 O\n0.916345 0.374591 0.788549 O\n0.951897 0.111228 0.632783 O\n0.913913 0.390058 0.619620 O\n0.927459 0.737843 0.008542 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.4470512726194995,
"density_atomic": 0.0863851407778367,
"volume": 879.7809358840433,
"volume_molar": 6.971269255076637,
"formula_full": "Li9 Mn7 V12 O48",
"formula_reduced": "Li9Mn7V12O48",
"formula_anonymous": "A7B9C12D48",
"energy": -595.54076629,
"energy_per_atom": -7.836062714342105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.48876629,
"band_gap": 0.1233999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.9990348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.753000Z",
"spacegroup": 1
},
{
"id": "mp-695172",
"created_at": "2022-09-04T14:46:17.334751Z",
"structure_string": "Cs1 Mg12 Al25 Si29 O108\n1.0\n-9.839643 0.000000 0.000000\n4.887377 8.680838 0.000000\n0.004010 -0.000068 -28.367305\nCs Mg Al Si O\n1 12 25 29 108\ndirect\n0.004723 0.009454 0.083347 Cs\n0.329767 0.659636 0.916339 Mg\n0.330395 0.665141 0.416773 Mg\n0.328812 0.658490 0.749997 Mg\n0.330379 0.665130 0.583248 Mg\n0.329113 0.659796 0.250252 Mg\n0.331659 0.664003 0.083337 Mg\n0.665773 0.331805 0.916397 Mg\n0.666708 0.332559 0.750029 Mg\n0.667123 0.329862 0.583158 Mg\n0.667088 0.329755 0.416847 Mg\n0.666536 0.331500 0.250221 Mg\n0.661846 0.323307 0.083271 Mg\n0.266355 0.898789 0.499991 Al\n0.499952 0.999874 0.083441 Al\n0.500189 0.496841 0.916720 Al\n0.499269 0.500015 0.583553 Al\n0.501052 0.497645 0.250663 Al\n0.500717 0.497063 0.749569 Al\n0.499295 0.500040 0.416478 Al\n0.500926 0.497441 0.083182 Al\n0.377482 0.266524 0.833153 Al\n0.379019 0.264936 0.167081 Al\n0.996753 0.497572 0.916251 Al\n0.995937 0.496924 0.582639 Al\n0.996570 0.497221 0.750136 Al\n0.995927 0.496946 0.417397 Al\n0.996654 0.496944 0.250063 Al\n0.996509 0.497354 0.083376 Al\n0.364790 0.102869 0.999712 Al\n0.359797 0.099210 0.666437 Al\n0.359292 0.099314 0.333818 Al\n0.886102 0.264609 0.999614 Al\n0.890465 0.266641 0.333222 Al\n0.890520 0.266878 0.666930 Al\n0.741390 0.099928 0.833070 Al\n0.740928 0.100196 0.500025 Al\n0.738682 0.103459 0.166958 Al\n0.267835 0.896630 0.833076 Si\n0.267213 0.892827 0.166962 Si\n0.499873 0.999552 0.750157 Si\n0.502246 0.999882 0.416143 Si\n0.103491 0.730457 0.999879 Si\n0.101508 0.728221 0.666391 Si\n0.101561 0.728332 0.333707 Si\n0.625428 0.893092 0.999708 Si\n0.631254 0.897342 0.667626 Si\n0.631567 0.897259 0.332640 Si\n0.626448 0.728636 0.833216 Si\n0.624585 0.729240 0.500007 Si\n0.626594 0.730332 0.166801 Si\n0.111195 0.379367 0.833251 Si\n0.111702 0.379037 0.500006 Si\n0.112046 0.378912 0.166815 Si\n0.732621 0.628027 0.666008 Si\n0.733889 0.629195 0.999553 Si\n0.732858 0.628110 0.334123 Si\n0.268410 0.379440 0.666645 Si\n0.266724 0.379131 0.999878 Si\n0.268265 0.379540 0.333412 Si\n0.897358 0.631147 0.833211 Si\n0.892225 0.626831 0.500000 Si\n0.895818 0.629569 0.167118 Si\n0.376159 0.270201 0.500004 Si\n0.500181 0.999351 0.915669 Si\n0.502209 0.999829 0.583920 Si\n0.499279 0.999349 0.250708 Si\n0.213273 0.912948 0.001111 O\n0.215922 0.909086 0.666541 O\n0.215773 0.909090 0.333550 O\n0.083865 0.765808 0.833228 O\n0.070548 0.763322 0.499995 O\n0.079504 0.769593 0.168323 O\n0.353759 0.868550 0.881375 O\n0.353920 0.869120 0.784665 O\n0.358906 0.870746 0.551426 O\n0.358860 0.870723 0.448589 O\n0.352085 0.869886 0.216727 O\n0.347391 0.856852 0.120822 O\n0.517857 0.869972 0.949876 O\n0.520028 0.871987 0.619543 O\n0.516429 0.868488 0.284627 O\n0.516652 0.869086 0.715885 O\n0.520131 0.872003 0.380621 O\n0.509522 0.856977 0.045836 O\n0.133309 0.650644 0.713934 O\n0.133019 0.651107 0.047202 O\n0.134151 0.651811 0.952484 O\n0.132528 0.649029 0.380865 O\n0.132489 0.649024 0.619191 O\n0.133238 0.650524 0.286185 O\n0.693258 0.909345 0.833216 O\n0.694171 0.910082 0.500010 O\n0.699403 0.912995 0.165580 O\n0.690270 0.769621 0.998332 O\n0.682543 0.764289 0.666561 O\n0.682769 0.764226 0.333551 O\n0.141544 0.493033 0.879928 O\n0.141914 0.489663 0.546885 O\n0.141530 0.492642 0.213339 O\n0.141175 0.493019 0.786658 O\n0.141941 0.489664 0.453128 O\n0.140283 0.490412 0.119823 O\n0.516469 0.650439 0.880537 O\n0.514097 0.651475 0.547322 O\n0.517619 0.651785 0.214215 O\n0.516590 0.650318 0.785902 O\n0.514114 0.651500 0.452687 O\n0.517939 0.651307 0.119478 O\n0.350904 0.492763 0.953375 O\n0.351981 0.493272 0.713125 O\n0.350190 0.492928 0.619783 O\n0.350221 0.493016 0.380242 O\n0.351712 0.493500 0.286889 O\n0.349985 0.490656 0.046840 O\n0.774486 0.695352 0.833260 O\n0.763936 0.685412 0.499996 O\n0.775498 0.697502 0.166270 O\n0.081722 0.311524 0.001077 O\n0.085213 0.315822 0.666868 O\n0.085115 0.315739 0.333154 O\n0.921830 0.697324 0.000415 O\n0.919452 0.693446 0.666005 O\n0.919598 0.693561 0.334059 O\n0.231203 0.315541 0.833276 O\n0.229414 0.310966 0.165624 O\n0.238518 0.317928 0.500005 O\n0.658703 0.522732 0.952747 O\n0.658144 0.523115 0.713106 O\n0.656403 0.520937 0.618789 O\n0.658473 0.523342 0.286993 O\n0.660364 0.527697 0.047229 O\n0.656437 0.520916 0.381286 O\n0.494645 0.348682 0.883245 O\n0.486295 0.348989 0.547436 O\n0.494333 0.348146 0.217389 O\n0.495060 0.348675 0.783048 O\n0.486273 0.348982 0.452572 O\n0.493739 0.349449 0.116912 O\n0.866144 0.525714 0.880285 O\n0.858958 0.516238 0.546617 O\n0.864372 0.523135 0.213954 O\n0.866042 0.525455 0.786207 O\n0.858956 0.516278 0.453379 O\n0.867886 0.528136 0.119428 O\n0.307513 0.241228 0.999313 O\n0.318481 0.247795 0.666388 O\n0.318307 0.248003 0.333644 O\n0.300211 0.067525 0.833181 O\n0.308908 0.088778 0.499997 O\n0.294146 0.063536 0.165658 O\n0.854032 0.348707 0.716946 O\n0.856146 0.348830 0.383382 O\n0.854359 0.348838 0.283307 O\n0.854118 0.347964 0.949294 O\n0.856187 0.348846 0.616689 O\n0.855979 0.349434 0.049783 O\n0.481846 0.124026 0.616664 O\n0.475715 0.119225 0.948205 O\n0.477572 0.120163 0.283801 O\n0.477751 0.119454 0.716710 O\n0.481751 0.124029 0.383451 O\n0.486102 0.133991 0.047652 O\n0.642766 0.120592 0.882854 O\n0.641961 0.120172 0.783261 O\n0.644976 0.122523 0.550530 O\n0.645035 0.122550 0.449507 O\n0.643351 0.119481 0.218337 O\n0.647964 0.133979 0.118994 O\n0.930026 0.248195 0.833280 O\n0.934724 0.241495 0.500007 O\n0.933684 0.241439 0.167356 O\n0.769025 0.063505 0.001016 O\n0.769591 0.068119 0.667710 O\n0.769744 0.068015 0.332445 O\n",
"nsites": 175,
"nelements": 5,
"elements": [
"Cs",
"Mg",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Cs-Mg-O-Si",
"density": 2.495586114718589,
"density_atomic": 0.07222357423828754,
"volume": 2423.0315633870705,
"volume_molar": 8.338192651794172,
"formula_full": "Cs1 Mg12 Al25 Si29 O108",
"formula_reduced": "CsMg12Al25Si29O108",
"formula_anonymous": "AB12C25D29E108",
"energy": -1384.3103509,
"energy_per_atom": -7.910344862285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1310.1143509,
"band_gap": 4.346,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.665000Z",
"spacegroup": 1
},
{
"id": "mp-1080334",
"created_at": "2022-09-04T14:46:17.387024Z",
"structure_string": "Ce4 Se8\n1.0\n7.642860 0.000000 0.000000\n-0.014493 7.727967 0.000000\n-2.643300 -1.175800 7.236526\nCe Se\n4 8\ndirect\n0.966408 0.998885 0.953403 Ce\n0.705805 0.508184 0.586043 Ce\n0.554542 0.856839 0.182584 Ce\n0.114731 0.092567 0.536625 Ce\n0.743800 0.702334 0.941532 Se\n0.514153 0.516268 0.219834 Se\n0.995405 0.313618 0.796566 Se\n0.217730 0.878670 0.266323 Se\n0.810192 0.160886 0.223219 Se\n0.289872 0.930668 0.848477 Se\n0.808582 0.862551 0.556031 Se\n0.414061 0.312459 0.584443 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 4.6315517905313985,
"density_atomic": 0.028075658809119317,
"volume": 427.41650629057557,
"volume_molar": 21.449686366910594,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -72.32909436999999,
"energy_per_atom": -6.027424530833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.55309437,
"band_gap": 0.4412,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.163000Z",
"spacegroup": 1
},
{
"id": "mp-1222245",
"created_at": "2022-09-04T14:46:17.405799Z",
"structure_string": "Mn2 Fe8 Bi10 O30\n1.0\n5.646997 -0.012201 0.004624\n-2.823215 1.616423 4.693318\n0.052763 -22.756246 4.771653\nMn Fe Bi O\n2 8 10 30\ndirect\n0.008480 0.017295 0.143389 Mn\n0.405957 0.808231 0.344527 Mn\n0.813036 0.627077 0.544961 Fe\n0.211369 0.424030 0.744961 Fe\n0.611063 0.225326 0.944647 Fe\n0.113979 0.225498 0.444382 Fe\n0.513653 0.025585 0.644997 Fe\n0.913048 0.824493 0.844449 Fe\n0.308445 0.621837 0.043924 Fe\n0.718225 0.431674 0.246174 Fe\n0.103968 0.196778 0.298771 Bi\n0.503910 0.006018 0.500647 Bi\n0.902572 0.803926 0.700754 Bi\n0.301722 0.603200 0.900138 Bi\n0.701714 0.406282 0.101610 Bi\n0.996584 0.000916 0.000098 Bi\n0.409460 0.816684 0.200922 Bi\n0.802902 0.601491 0.400315 Bi\n0.202970 0.406279 0.601066 Bi\n0.601151 0.203564 0.800393 Bi\n0.609964 0.070672 0.292616 O\n0.012640 0.879853 0.486609 O\n0.415540 0.678765 0.687051 O\n0.815720 0.479524 0.886731 O\n0.210490 0.276846 0.087849 O\n0.320013 0.169808 0.212050 O\n0.703350 0.961602 0.406769 O\n0.106142 0.757734 0.607816 O\n0.506531 0.557686 0.807304 O\n0.902288 0.356618 0.008039 O\n0.200557 0.989851 0.377082 O\n0.595451 0.793144 0.577854 O\n0.995240 0.592021 0.777229 O\n0.388805 0.386681 0.976255 O\n0.800978 0.193379 0.178036 O\n0.107356 0.598851 0.282003 O\n0.495448 0.390099 0.477583 O\n0.896468 0.191928 0.677689 O\n0.296204 0.990200 0.876412 O\n0.684156 0.777745 0.073325 O\n0.547640 0.570795 0.312053 O\n0.951738 0.356253 0.507475 O\n0.350315 0.155822 0.707677 O\n0.752918 0.957679 0.907437 O\n0.157380 0.763239 0.107731 O\n0.170950 0.490079 0.389799 O\n0.562608 0.279533 0.587468 O\n0.962934 0.079376 0.787059 O\n0.359390 0.876268 0.986159 O\n0.775779 0.700164 0.185315 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mn-O",
"density": 8.026547511587982,
"density_atomic": 0.07730401966983734,
"volume": 646.7968963780692,
"volume_molar": 7.790203906239733,
"formula_full": "Mn2 Fe8 Bi10 O30",
"formula_reduced": "MnFe4(BiO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -356.12932772,
"energy_per_atom": -7.1225865544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.13532772,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9997161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.661000Z",
"spacegroup": 1
},
{
"id": "mp-1235007",
"created_at": "2022-09-04T14:46:17.447439Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n4.572370 -0.004546 0.227610\n-0.015894 4.528075 0.111495\n0.588966 0.402141 13.455421\nMg Fe O F\n1 8 14 2\ndirect\n0.219544 0.746067 0.754947 Mg\n0.096010 0.004996 0.028004 Fe\n0.019470 0.981194 0.253828 Fe\n0.983436 0.953141 0.486698 Fe\n0.795915 0.171308 0.735251 Fe\n0.549315 0.490806 0.137156 Fe\n0.382629 0.400728 0.587426 Fe\n0.584311 0.608409 0.918215 Fe\n0.495114 0.463437 0.357002 Fe\n0.245209 0.797443 0.142698 O\n0.173996 0.757077 0.602814 O\n0.242569 0.830977 0.902448 O\n0.188169 0.766860 0.365608 O\n0.374761 0.327700 0.020402 O\n0.330231 0.277370 0.247265 O\n0.275877 0.261162 0.468346 O\n0.240198 0.266626 0.727863 O\n0.767919 0.730081 0.028233 O\n0.716997 0.676314 0.250527 O\n0.725155 0.743473 0.772819 O\n0.862603 0.194766 0.137294 O\n0.800777 0.160553 0.365453 O\n0.748627 0.184581 0.599247 O\n0.664112 0.657923 0.482057 F\n0.794830 0.241459 0.878401 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Mg-O",
"density": 4.382323678306256,
"density_atomic": 0.09000357213182643,
"volume": 277.76675311712074,
"volume_molar": 6.69100194287788,
"formula_full": "Mg1 Fe8 O14 F2",
"formula_reduced": "MgFe8(O7F)2",
"formula_anonymous": "AB2C8D14",
"energy": -181.01690055,
"energy_per_atom": -7.240676022,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.42690055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.487816,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.118000Z",
"spacegroup": 1
}
]
}