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=1763",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=spacegroup&page=1761",
"results": [
{
"id": "mp-557869",
"created_at": "2022-09-04T14:46:42.607016Z",
"structure_string": "S48\n1.0\n11.599142 0.000000 0.000000\n0.000000 11.858253 0.000000\n0.000000 1.724424 11.735367\nS\n48\ndirect\n0.319742 0.212544 0.730353 S\n0.017637 0.950298 0.961469 S\n0.819742 0.787456 0.269647 S\n0.076159 0.659723 0.245731 S\n0.154623 0.453340 0.950970 S\n0.851140 0.723281 0.746024 S\n0.593105 0.846393 0.775079 S\n0.180247 0.764479 0.134887 S\n0.980835 0.757914 0.341583 S\n0.441604 0.833155 0.336174 S\n0.068583 0.299605 0.960866 S\n0.689669 0.753482 0.675058 S\n0.517637 0.049702 0.038531 S\n0.490000 0.736580 0.882034 S\n0.093105 0.153607 0.224921 S\n0.319300 0.054703 0.830366 S\n0.845859 0.924655 0.001855 S\n0.941604 0.166845 0.663826 S\n0.235725 0.928428 0.499117 S\n0.381466 0.562254 0.449756 S\n0.576159 0.340277 0.754269 S\n0.173955 0.657244 0.610796 S\n0.735725 0.071572 0.500883 S\n0.353190 0.437529 0.159765 S\n0.407507 0.940845 0.453884 S\n0.351140 0.276719 0.253976 S\n0.601494 0.204939 0.022492 S\n0.819300 0.945297 0.169634 S\n0.568583 0.700395 0.039134 S\n0.907507 0.059155 0.546116 S\n0.510088 0.682796 0.418659 S\n0.320724 0.558478 0.613753 S\n0.326158 0.424117 0.990306 S\n0.189669 0.246518 0.324942 S\n0.826158 0.575883 0.009694 S\n0.480835 0.242086 0.658417 S\n0.673955 0.342756 0.389204 S\n0.990000 0.263420 0.117966 S\n0.217500 0.816326 0.648350 S\n0.680247 0.235521 0.865113 S\n0.345859 0.075345 0.998145 S\n0.853190 0.562471 0.840235 S\n0.654623 0.546660 0.049030 S\n0.010088 0.317204 0.581341 S\n0.881466 0.437746 0.550244 S\n0.717500 0.183674 0.351650 S\n0.820724 0.441522 0.386247 S\n0.101494 0.795061 0.977508 S\n",
"nsites": 48,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.5833551030390092,
"density_atomic": 0.029737056937035322,
"volume": 1614.1476307367702,
"volume_molar": 20.25130049941111,
"formula_full": "S48",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -198.50822487,
"energy_per_atom": -4.1355880181249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.50822487,
"band_gap": 2.5243,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.885000Z",
"spacegroup": 4
},
{
"id": "mp-1205325",
"created_at": "2022-09-04T14:46:42.676978Z",
"structure_string": "K2 Na4 Al2 H12\n1.0\n5.663375 0.000000 0.000000\n0.000000 5.584450 0.000000\n0.000000 0.008518 7.987579\nK Na Al H\n2 4 2 12\ndirect\n0.981051 0.241049 0.499512 K\n0.481051 0.758951 0.500488 K\n0.038953 0.249888 0.999843 Na\n0.538953 0.750112 0.000157 Na\n0.502315 0.252871 0.759039 Na\n0.002315 0.747129 0.240961 Na\n0.499471 0.239542 0.233301 Al\n0.999471 0.760458 0.766699 Al\n0.509779 0.290054 0.456982 H\n0.009779 0.709946 0.543018 H\n0.471356 0.170326 0.021404 H\n0.971356 0.829674 0.978596 H\n0.818371 0.502384 0.798408 H\n0.318371 0.497616 0.201592 H\n0.187128 0.009219 0.739795 H\n0.687128 0.990781 0.260205 H\n0.752685 0.421888 0.199563 H\n0.252685 0.578112 0.800437 H\n0.248891 0.059492 0.269236 H\n0.748891 0.940508 0.730764 H\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-K-Na",
"density": 1.5526869460297388,
"density_atomic": 0.07916971889798713,
"volume": 252.62183923844265,
"volume_molar": 7.606621374719965,
"formula_full": "K2 Na4 Al2 H12",
"formula_reduced": "KNa2AlH6",
"formula_anonymous": "ABC2D6",
"energy": -61.58814407,
"energy_per_atom": -3.0794072034999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.44014407,
"band_gap": 2.509,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.483000Z",
"spacegroup": 4
},
{
"id": "mp-1183528",
"created_at": "2022-09-04T14:46:42.625836Z",
"structure_string": "Ca2 Ge4 Pt4\n1.0\n4.301638 0.000000 0.000000\n0.000000 4.244240 0.000000\n0.000000 0.017720 10.411927\nCa Ge Pt\n2 4 4\ndirect\n0.254953 0.247706 0.751368 Ca\n0.754953 0.752294 0.248632 Ca\n0.744848 0.759703 0.631742 Ge\n0.765592 0.253423 0.002682 Ge\n0.265592 0.746577 0.997318 Ge\n0.244848 0.240297 0.368258 Ge\n0.242532 0.738578 0.500848 Pt\n0.764076 0.752587 0.866171 Pt\n0.264076 0.247413 0.133829 Pt\n0.742532 0.261422 0.499152 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"Pt"
],
"chemical_system": "Ca-Ge-Pt",
"density": 10.05493187972066,
"density_atomic": 0.052605977082542534,
"volume": 190.09246771159266,
"volume_molar": 11.447635979749661,
"formula_full": "Ca2 Ge4 Pt4",
"formula_reduced": "Ca(GePt)2",
"formula_anonymous": "AB2C2",
"energy": -54.50403637,
"energy_per_atom": -5.450403637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.50403637,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014107,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.630000Z",
"spacegroup": 4
},
{
"id": "mp-1229132",
"created_at": "2022-09-04T14:46:52.130442Z",
"structure_string": "Ba6 Al4 Ga4 Fe4 O24\n1.0\n9.094677 0.000000 0.000000\n0.000000 9.316799 0.000000\n0.000000 4.608563 8.131197\nBa Al Ga Fe O\n6 4 4 4 24\ndirect\n0.235271 0.666263 0.658360 Ba\n0.735271 0.333737 0.341640 Ba\n0.238394 0.340947 0.328960 Ba\n0.738394 0.659053 0.671040 Ba\n0.243154 0.992791 0.010822 Ba\n0.743154 0.007209 0.989178 Ba\n0.042407 0.321834 0.670816 Al\n0.542407 0.678166 0.329184 Al\n0.935073 0.993549 0.672146 Al\n0.435073 0.006451 0.327854 Al\n0.040787 0.002939 0.339089 Ga\n0.540787 0.997061 0.660911 Ga\n0.040106 0.669205 0.005544 Ga\n0.540106 0.330795 0.994456 Ga\n0.944216 0.330351 0.996691 Fe\n0.444216 0.669649 0.003309 Fe\n0.935135 0.657761 0.348555 Fe\n0.435135 0.342239 0.651445 Fe\n0.982737 0.530621 0.574961 O\n0.482737 0.469379 0.425039 O\n0.741511 0.333069 0.953720 O\n0.241511 0.666931 0.046280 O\n0.972799 0.207701 0.580506 O\n0.472799 0.792299 0.419494 O\n0.993510 0.890682 0.881922 O\n0.493510 0.109318 0.118078 O\n0.998628 0.880339 0.235872 O\n0.498628 0.119661 0.764128 O\n0.969925 0.554394 0.220680 O\n0.469925 0.445606 0.779320 O\n0.732283 0.659368 0.370844 O\n0.232283 0.340632 0.629156 O\n0.999998 0.894588 0.562803 O\n0.499998 0.105412 0.437197 O\n0.020351 0.220444 0.888167 O\n0.520351 0.779556 0.111833 O\n0.004343 0.554381 0.894174 O\n0.504343 0.445619 0.105826 O\n0.742572 0.970213 0.679826 O\n0.242572 0.029787 0.320174 O\n0.968899 0.217089 0.228197 O\n0.468899 0.782911 0.771803 O\n",
"nsites": 42,
"nelements": 5,
"elements": [
"Ba",
"Al",
"Ga",
"Fe",
"O"
],
"chemical_system": "Al-Ba-Fe-Ga-O",
"density": 4.38196903940705,
"density_atomic": 0.06095941653050606,
"volume": 688.982972449906,
"volume_molar": 9.87893438413461,
"formula_full": "Ba6 Al4 Ga4 Fe4 O24",
"formula_reduced": "Ba3Al2Ga2(FeO6)2",
"formula_anonymous": "A2B2C2D3E12",
"energy": -305.0130002,
"energy_per_atom": -7.262214290476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.5010002,
"band_gap": 3.2184,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.999544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.570000Z",
"spacegroup": 4
},
{
"id": "mp-699460",
"created_at": "2022-09-04T14:46:51.948079Z",
"structure_string": "K2 Li2 H8 S4 N4 O12\n1.0\n8.568784 0.000000 0.000000\n0.000000 5.302374 0.000000\n0.000000 2.306591 8.702632\nK Li H S N O\n2 2 8 4 4 12\ndirect\n0.500014 0.202394 0.464585 K\n0.000014 0.797606 0.535415 K\n0.807318 0.093036 0.843395 Li\n0.307318 0.906964 0.156605 Li\n0.158661 0.458699 0.858461 H\n0.658661 0.541301 0.141539 H\n0.291896 0.487178 0.714966 H\n0.791896 0.512822 0.285034 H\n0.022808 0.626934 0.047681 H\n0.522808 0.373066 0.952319 H\n0.953011 0.318758 0.079006 H\n0.453011 0.681242 0.920994 H\n0.191301 0.086958 0.794087 S\n0.691301 0.913042 0.205913 S\n0.132631 0.358134 0.253437 S\n0.632631 0.641866 0.746563 S\n0.185440 0.410331 0.757230 N\n0.685440 0.589669 0.242770 N\n0.050764 0.431986 0.079155 N\n0.550764 0.568014 0.920845 N\n0.257434 0.030107 0.656637 O\n0.757434 0.969893 0.343363 O\n0.028209 0.999045 0.822835 O\n0.528209 0.000955 0.177165 O\n0.289455 0.981941 0.931386 O\n0.789455 0.018059 0.068614 O\n0.020656 0.400228 0.368310 O\n0.520656 0.599772 0.631690 O\n0.269636 0.530762 0.236949 O\n0.769636 0.469238 0.763051 O\n0.176965 0.081302 0.280715 O\n0.676965 0.918698 0.719285 O\n",
"nsites": 32,
"nelements": 6,
"elements": [
"K",
"Li",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-Li-N-O-S",
"density": 2.000785255556923,
"density_atomic": 0.08093004957816109,
"volume": 395.40319284118135,
"volume_molar": 7.441167763259433,
"formula_full": "K2 Li2 H8 S4 N4 O12",
"formula_reduced": "KLiH4S2(NO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -189.21991374,
"energy_per_atom": -5.913122304375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.53191374,
"band_gap": 5.1939,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006542,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.693000Z",
"spacegroup": 4
},
{
"id": "mp-759700",
"created_at": "2022-09-04T14:46:53.246400Z",
"structure_string": "V6 O2 F22\n1.0\n5.262401 0.000000 0.000000\n0.000000 5.457943 0.000000\n0.000000 2.642339 14.658068\nV O F\n6 2 22\ndirect\n0.024612 0.377023 0.669675 V\n0.500156 0.250057 0.999962 V\n0.007893 0.093727 0.334162 V\n0.507893 0.906273 0.665838 V\n0.000156 0.749943 0.000038 V\n0.524612 0.622977 0.330325 V\n0.705562 0.874183 0.311354 O\n0.205562 0.125817 0.688646 O\n0.790269 0.392791 0.308930 F\n0.713322 0.220294 0.642806 F\n0.293103 0.277772 0.356601 F\n0.907615 0.385414 0.780602 F\n0.585694 0.208106 0.116423 F\n0.912179 0.035500 0.449939 F\n0.412925 0.291086 0.883661 F\n0.075977 0.120586 0.216444 F\n0.412179 0.964500 0.550061 F\n0.802026 0.060386 0.975390 F\n0.793103 0.722228 0.643399 F\n0.302026 0.939614 0.024610 F\n0.213322 0.779706 0.357194 F\n0.575977 0.879414 0.783556 F\n0.912925 0.708914 0.116339 F\n0.570705 0.522443 0.448802 F\n0.085694 0.791894 0.883577 F\n0.407615 0.614586 0.219398 F\n0.070705 0.477557 0.551198 F\n0.697964 0.560055 0.975528 F\n0.290269 0.607209 0.691070 F\n0.197964 0.439945 0.024472 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.9802909404991333,
"density_atomic": 0.07125766517178661,
"volume": 421.00733903751376,
"volume_molar": 8.45121818892317,
"formula_full": "V6 O2 F22",
"formula_reduced": "V3OF11",
"formula_anonymous": "AB3C11",
"energy": -193.26159668,
"energy_per_atom": -6.442053222666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.52359668,
"band_gap": 2.1723000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0011042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.024000Z",
"spacegroup": 4
},
{
"id": "mp-1216226",
"created_at": "2022-09-04T14:46:53.249187Z",
"structure_string": "Yb14 Mn4 S24\n1.0\n6.509656 0.000000 1.856011\n0.192665 0.000000 -11.784623\n0.000000 11.946952 0.000000\nYb Mn S\n14 4 24\ndirect\n0.234886 0.530639 0.796984 Yb\n0.202601 0.211935 0.767590 Yb\n0.228144 0.853869 0.779771 Yb\n0.771856 0.812798 0.279771 Yb\n0.797399 0.454732 0.267590 Yb\n0.765114 0.136027 0.296984 Yb\n0.709494 0.303352 0.585137 Yb\n0.728891 0.612351 0.576510 Yb\n0.271109 0.054316 0.076510 Yb\n0.290506 0.363315 0.085137 Yb\n0.757474 0.951179 0.943872 Yb\n0.773721 0.618201 0.958282 Yb\n0.226279 0.048466 0.458282 Yb\n0.242526 0.715487 0.443872 Yb\n0.710678 0.914336 0.596064 Mn\n0.289322 0.752330 0.096064 Mn\n0.772466 0.301700 0.947590 Mn\n0.227534 0.364967 0.447590 Mn\n0.473716 0.749753 0.642274 S\n0.405109 0.420104 0.618604 S\n0.509754 0.054815 0.665690 S\n0.490246 0.611852 0.165690 S\n0.594891 0.246562 0.118604 S\n0.526284 0.916914 0.142274 S\n0.953567 0.649936 0.759018 S\n0.924162 0.335104 0.778316 S\n0.943985 0.983977 0.731768 S\n0.056015 0.682690 0.231768 S\n0.075838 0.331563 0.278316 S\n0.046433 0.016730 0.259018 S\n0.456236 0.729326 0.930414 S\n0.516553 0.397696 0.891226 S\n0.502025 0.084591 0.843637 S\n0.497975 0.582076 0.343637 S\n0.483447 0.268970 0.391226 S\n0.543764 0.937341 0.430414 S\n0.982139 0.463020 0.024183 S\n0.004386 0.175986 0.987280 S\n0.061411 0.835156 0.000689 S\n0.938589 0.831510 0.500689 S\n0.995614 0.490681 0.487280 S\n0.017861 0.203647 0.524183 S\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"S"
],
"chemical_system": "Mn-S-Yb",
"density": 6.1530623132052575,
"density_atomic": 0.04561406252490676,
"volume": 920.7686769199003,
"volume_molar": 13.202377570977626,
"formula_full": "Yb14 Mn4 S24",
"formula_reduced": "Yb7(MnS6)2",
"formula_anonymous": "A2B7C12",
"energy": -231.2573154,
"energy_per_atom": -5.506126557142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.1853154,
"band_gap": 0.2425999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0060025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.313000Z",
"spacegroup": 4
},
{
"id": "mp-765480",
"created_at": "2022-09-04T14:46:53.960267Z",
"structure_string": "Li4 V4 F20\n1.0\n9.931358 0.000000 0.000000\n0.000000 5.807310 0.000000\n0.000000 0.028940 7.320785\nLi V F\n4 4 20\ndirect\n0.394804 0.994963 0.052568 Li\n0.554556 0.497841 0.591949 Li\n0.054556 0.502159 0.408051 Li\n0.894804 0.005037 0.947432 Li\n0.379622 0.985419 0.582456 V\n0.775811 0.515457 0.123690 V\n0.275811 0.484543 0.876310 V\n0.879622 0.014581 0.417544 V\n0.269523 0.994280 0.390330 F\n0.467165 0.970538 0.806116 F\n0.760515 0.790158 0.291669 F\n0.499071 0.772916 0.482129 F\n0.984605 0.772593 0.505482 F\n0.799888 0.725300 0.933521 F\n0.292153 0.725660 0.041626 F\n0.269233 0.714123 0.669253 F\n0.956947 0.524472 0.182088 F\n0.597607 0.512429 0.132927 F\n0.097607 0.487571 0.867073 F\n0.456947 0.475528 0.817912 F\n0.769233 0.285877 0.330747 F\n0.792153 0.274340 0.958374 F\n0.299888 0.274700 0.066479 F\n0.484605 0.227407 0.494518 F\n0.999071 0.227084 0.517871 F\n0.260515 0.209842 0.708331 F\n0.967165 0.029462 0.193884 F\n0.769523 0.005720 0.609670 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.4049324605316182,
"density_atomic": 0.06631575703849593,
"volume": 422.2224287320758,
"volume_molar": 9.081010349477245,
"formula_full": "Li4 V4 F20",
"formula_reduced": "LiVF5",
"formula_anonymous": "ABC5",
"energy": -167.69743022,
"energy_per_atom": -5.989193936428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.65743022,
"band_gap": 2.1274,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.321000Z",
"spacegroup": 4
},
{
"id": "mp-1213696",
"created_at": "2022-09-04T14:46:53.867799Z",
"structure_string": "Cs4 Co4 P4 O16\n1.0\n5.545706 0.000000 0.000000\n0.000000 9.436704 0.000000\n0.000000 0.029124 9.486366\nCs Co P O\n4 4 4 16\ndirect\n0.001517 0.000680 0.189445 Cs\n0.501517 0.999320 0.810555 Cs\n0.031378 0.506798 0.293973 Cs\n0.531378 0.493202 0.706027 Cs\n0.530616 0.324904 0.080945 Co\n0.030616 0.675096 0.919055 Co\n0.001131 0.165269 0.588654 Co\n0.501131 0.834731 0.411346 Co\n0.527597 0.692381 0.084794 P\n0.027597 0.307619 0.915206 P\n0.501839 0.189085 0.404002 P\n0.001839 0.810915 0.595998 P\n0.080162 0.275881 0.758429 O\n0.580162 0.724119 0.241571 O\n0.019514 0.468655 0.937807 O\n0.519514 0.531345 0.062193 O\n0.229016 0.239679 0.008577 O\n0.729016 0.760321 0.991423 O\n0.522550 0.033926 0.350759 O\n0.022550 0.966074 0.649241 O\n0.578233 0.290386 0.282717 O\n0.078233 0.709614 0.717283 O\n0.236893 0.224728 0.444557 O\n0.736893 0.775272 0.555443 O\n0.281239 0.759811 0.040291 O\n0.781239 0.240189 0.959709 O\n0.669316 0.216578 0.532676 O\n0.169316 0.783422 0.467324 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cs",
"Co",
"P",
"O"
],
"chemical_system": "Co-Cs-O-P",
"density": 3.8373051838347525,
"density_atomic": 0.05640024362093146,
"volume": 496.45175627589913,
"volume_molar": 10.677508417295277,
"formula_full": "Cs4 Co4 P4 O16",
"formula_reduced": "CsCoPO4",
"formula_anonymous": "ABCD4",
"energy": -199.16729477,
"energy_per_atom": -7.113117670357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.62329477,
"band_gap": 3.146,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0005272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.629000Z",
"spacegroup": 4
},
{
"id": "mp-1227119",
"created_at": "2022-09-04T14:46:53.921417Z",
"structure_string": "Ca2 Y2 Al6 O14\n1.0\n7.744100 0.000000 0.000000\n0.000000 5.105538 0.000000\n0.000000 0.016923 7.786050\nCa Y Al O\n2 2 6 14\ndirect\n0.161191 0.514820 0.418296 Ca\n0.661191 0.485180 0.581704 Ca\n0.839768 0.519789 0.095291 Y\n0.339768 0.480211 0.904709 Y\n0.355426 0.956083 0.610621 Al\n0.855426 0.043917 0.389379 Al\n0.643429 0.958406 0.899080 Al\n0.143429 0.041594 0.100920 Al\n0.500547 0.001594 0.247925 Al\n0.000547 0.998406 0.752075 Al\n0.359071 0.297258 0.628586 O\n0.859071 0.702742 0.371414 O\n0.639785 0.300739 0.908447 O\n0.139785 0.699261 0.091553 O\n0.001222 0.195597 0.245242 O\n0.501222 0.804403 0.754758 O\n0.402142 0.814597 0.410309 O\n0.902142 0.185403 0.589691 O\n0.591690 0.788551 0.092894 O\n0.091690 0.211449 0.907106 O\n0.343885 0.194928 0.141519 O\n0.843885 0.805072 0.858481 O\n0.661844 0.208438 0.331487 O\n0.161844 0.791562 0.668513 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Al",
"O"
],
"chemical_system": "Al-Ca-O-Y",
"density": 3.47298696538265,
"density_atomic": 0.07796175160054905,
"volume": 307.84326297552013,
"volume_molar": 7.724481090234495,
"formula_full": "Ca2 Y2 Al6 O14",
"formula_reduced": "CaYAl3O7",
"formula_anonymous": "ABC3D7",
"energy": -194.02064281,
"energy_per_atom": -8.084193450416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.40264281,
"band_gap": 4.307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.749000Z",
"spacegroup": 4
},
{
"id": "mp-849474",
"created_at": "2022-09-04T14:46:54.105459Z",
"structure_string": "Li4 Mn10 Cu4 O24\n1.0\n2.877752 -4.534536 -0.166925\n7.400865 4.696809 0.000000\n-0.574867 0.905830 9.671065\nLi Mn Cu O\n4 10 4 24\ndirect\n0.779334 0.094470 0.515675 Li\n0.502868 0.420866 0.742484 Li\n0.720666 0.594470 0.984325 Li\n0.997132 0.920866 0.757516 Li\n0.003788 0.075486 0.248236 Mn\n0.494352 0.085713 0.749819 Mn\n0.252809 0.256643 0.505674 Mn\n0.992435 0.412976 0.249803 Mn\n0.741935 0.246488 0.993164 Mn\n0.005648 0.585713 0.750181 Mn\n0.496212 0.575486 0.251764 Mn\n0.247191 0.756643 0.994326 Mn\n0.758065 0.746488 0.506836 Mn\n0.507565 0.912976 0.250197 Mn\n0.002418 0.260360 0.756768 Cu\n0.491638 0.246668 0.240958 Cu\n0.008362 0.746668 0.259042 Cu\n0.497582 0.760360 0.743232 Cu\n0.139613 0.110947 0.647442 O\n0.349769 0.085620 0.349008 O\n0.061623 0.249236 0.123739 O\n0.659423 0.080509 0.150458 O\n0.428542 0.238240 0.878100 O\n0.841098 0.105445 0.849266 O\n0.128318 0.412149 0.650937 O\n0.573265 0.233136 0.615295 O\n0.335164 0.401193 0.351513 O\n0.929679 0.242230 0.383661 O\n0.150231 0.585620 0.150992 O\n0.654481 0.409304 0.137537 O\n0.360387 0.610947 0.852558 O\n0.874623 0.417655 0.859054 O\n0.071458 0.738240 0.621900 O\n0.658902 0.605445 0.650734 O\n0.438377 0.749236 0.376261 O\n0.840577 0.580509 0.349542 O\n0.164836 0.901193 0.148487 O\n0.570321 0.742230 0.116339 O\n0.371682 0.912149 0.849063 O\n0.926735 0.733136 0.884705 O\n0.625377 0.917655 0.640946 O\n0.845519 0.909304 0.362463 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Li-Mn-O",
"density": 4.448014241869282,
"density_atomic": 0.09257161560863149,
"volume": 453.702787013732,
"volume_molar": 6.505385825240462,
"formula_full": "Li4 Mn10 Cu4 O24",
"formula_reduced": "Li2Mn5(CuO6)2",
"formula_anonymous": "A2B2C5D12",
"energy": -307.35894864,
"energy_per_atom": -7.318070205714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.19094864,
"band_gap": 0.0613000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9964049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.936000Z",
"spacegroup": 4
},
{
"id": "mp-1202168",
"created_at": "2022-09-04T14:46:54.644459Z",
"structure_string": "Th4 P6 O26\n1.0\n7.112643 0.000000 0.000000\n0.000000 6.786787 0.000000\n0.000000 3.309548 10.830850\nTh P O\n4 6 26\ndirect\n0.831482 0.298229 0.720434 Th\n0.331482 0.701771 0.279566 Th\n0.830477 0.999224 0.283002 Th\n0.330477 0.000776 0.716998 Th\n0.829005 0.493568 0.370379 P\n0.329005 0.506432 0.629621 P\n0.058604 0.839859 0.014082 P\n0.558604 0.160141 0.985918 P\n0.833917 0.872161 0.633883 P\n0.333917 0.127839 0.366117 P\n0.817939 0.317662 0.312136 O\n0.317939 0.682338 0.687864 O\n0.663855 0.649444 0.321156 O\n0.163855 0.350556 0.678844 O\n0.825160 0.409753 0.511851 O\n0.325160 0.590247 0.488149 O\n0.006035 0.631430 0.327799 O\n0.506035 0.368570 0.672201 O\n0.092057 0.005064 0.887854 O\n0.592057 0.994936 0.112146 O\n0.903967 0.708284 0.979487 O\n0.403967 0.291716 0.020513 O\n0.240179 0.720580 0.068953 O\n0.740179 0.279420 0.931047 O\n0.995661 0.940811 0.113736 O\n0.495661 0.059189 0.886264 O\n0.829299 0.897625 0.495239 O\n0.329299 0.102375 0.504761 O\n0.663278 0.981619 0.676210 O\n0.163278 0.018381 0.323790 O\n0.844554 0.641473 0.705882 O\n0.344554 0.358527 0.294118 O\n0.000269 0.997529 0.665782 O\n0.500269 0.002471 0.334218 O\n0.453561 0.714739 0.907678 O\n0.953561 0.285261 0.092322 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Th",
"P",
"O"
],
"chemical_system": "O-P-Th",
"density": 4.859335178037378,
"density_atomic": 0.06885646602379135,
"volume": 522.8267159043749,
"volume_molar": 8.745933545179655,
"formula_full": "Th4 P6 O26",
"formula_reduced": "Th2P3O13",
"formula_anonymous": "A2B3C13",
"energy": -296.89300691,
"energy_per_atom": -8.247027969722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.03100691,
"band_gap": 0.2167000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0123209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:44.820000Z",
"spacegroup": 4
}
]
}