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=formation_energy_per_atom&page=10197",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=10195",
"results": [
{
"id": "mp-8128",
"created_at": "2022-09-04T14:40:59.122459Z",
"structure_string": "Na2 Nd2 O4\n1.0\n-2.383676 2.383676 5.554208\n2.383676 -2.383676 5.554208\n2.383676 2.383676 -5.554208\nNa Nd O\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.282169 0.282169 0.000000 O\n0.032169 0.532169 0.500000 O\n0.717831 0.717831 0.000000 O\n0.467831 0.967831 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Na",
"Nd",
"O"
],
"chemical_system": "Na-Nd-O",
"density": 5.241535003860337,
"density_atomic": 0.06337433400244988,
"volume": 126.23406819061393,
"volume_molar": 9.502491591891445,
"formula_full": "Na2 Nd2 O4",
"formula_reduced": "NaNdO2",
"formula_anonymous": "ABC2",
"energy": -55.91461981,
"energy_per_atom": -6.98932747625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.16661981,
"band_gap": 3.3353,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.209000Z",
"spacegroup": 141
},
{
"id": "mp-1209032",
"created_at": "2022-09-04T14:40:58.875357Z",
"structure_string": "Si2 H28 O12 F12\n1.0\n-5.447004 0.000000 1.905441\n0.062881 0.000000 -6.213619\n0.000000 -14.022425 0.000000\nSi H O F\n2 28 12 12\ndirect\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.500000 Si\n0.881527 0.997254 0.288911 H\n0.118473 0.002746 0.711089 H\n0.118473 0.502746 0.788911 H\n0.881527 0.497254 0.211089 H\n0.438377 0.572645 0.849064 H\n0.561623 0.427355 0.150936 H\n0.561623 0.927355 0.349064 H\n0.438377 0.072645 0.650936 H\n0.720962 0.995789 0.558417 H\n0.279038 0.004211 0.441583 H\n0.279038 0.504211 0.058417 H\n0.720962 0.495789 0.941583 H\n0.806485 0.879311 0.687001 H\n0.193515 0.120689 0.312999 H\n0.193515 0.620689 0.187001 H\n0.806485 0.379311 0.812999 H\n0.318657 0.768411 0.862379 H\n0.681343 0.231589 0.137621 H\n0.681343 0.731589 0.362379 H\n0.318657 0.268411 0.637621 H\n0.506375 0.762044 0.588862 H\n0.493625 0.237956 0.411138 H\n0.493625 0.737956 0.088862 H\n0.506375 0.262044 0.911138 H\n0.897174 0.921025 0.799503 H\n0.102826 0.078975 0.200497 H\n0.102826 0.578975 0.299503 H\n0.897174 0.421025 0.700497 H\n0.941901 0.877829 0.734524 O\n0.058099 0.122171 0.265476 O\n0.058099 0.622171 0.234524 O\n0.941901 0.377829 0.765476 O\n0.617079 0.912638 0.611937 O\n0.382921 0.087362 0.388063 O\n0.382921 0.587362 0.111937 O\n0.617079 0.412638 0.888063 O\n0.338810 0.655295 0.816863 O\n0.661190 0.344705 0.183137 O\n0.661190 0.844705 0.316863 O\n0.338810 0.155295 0.683137 O\n0.243394 0.993786 0.928369 F\n0.756606 0.006214 0.071631 F\n0.756606 0.506214 0.428369 F\n0.243394 0.493786 0.571631 F\n0.811967 0.956998 0.901529 F\n0.188033 0.043002 0.098471 F\n0.188033 0.543002 0.401529 F\n0.811967 0.456998 0.598471 F\n0.913484 0.210306 0.483645 F\n0.086516 0.789694 0.516355 F\n0.086516 0.289694 0.983645 F\n0.913484 0.710306 0.016355 F\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Si",
"density": 1.770966917538656,
"density_atomic": 0.1141848493003823,
"volume": 472.9173820420255,
"volume_molar": 5.274027856495877,
"formula_full": "Si2 H28 O12 F12",
"formula_reduced": "SiH14(OF)6",
"formula_anonymous": "AB6C6D14",
"energy": -285.02333526,
"energy_per_atom": -5.278209912222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.23533526,
"band_gap": 6.2972,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001175,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.086000Z",
"spacegroup": 14
},
{
"id": "mp-695496",
"created_at": "2022-09-04T14:40:58.880282Z",
"structure_string": "Mg21 Fe1 Si12 H3 O48\n1.0\n5.289187 -0.484805 -2.370868\n-3.103037 7.016767 -1.194067\n1.762299 0.714434 23.438734\nMg Fe Si H O\n21 1 12 3 48\ndirect\n0.868796 0.874961 0.659283 Mg\n0.046264 0.317923 0.761470 Mg\n0.000956 0.718469 0.415501 Mg\n0.542710 0.941609 0.709482 Mg\n0.482774 0.120638 0.960309 Mg\n0.986474 0.234206 0.409704 Mg\n0.983182 0.883055 0.044932 Mg\n0.978975 0.736456 0.912595 Mg\n0.482156 0.130078 0.619697 Mg\n0.973530 0.496047 0.995099 Mg\n0.983430 0.266010 0.085426 Mg\n0.989919 0.119204 0.959979 Mg\n0.994309 0.700408 0.571169 Mg\n0.008239 0.018214 0.831205 Mg\n0.015560 0.543636 0.674691 Mg\n0.534156 0.089705 0.272525 Mg\n0.485765 0.873714 0.040259 Mg\n0.988585 0.188668 0.612101 Mg\n0.932981 0.717178 0.223677 Mg\n0.982190 0.001851 0.497411 Mg\n0.974072 0.115084 0.206378 Mg\n0.965745 0.487723 0.311854 Fe\n0.416578 0.791746 0.849517 Si\n0.372213 0.502736 0.920956 Si\n0.430915 0.768360 0.523122 Si\n0.363265 0.498392 0.579985 Si\n0.547538 0.134965 0.825647 Si\n0.637044 0.559112 0.745194 Si\n0.348017 0.759511 0.155897 Si\n0.561193 0.728232 0.311350 Si\n0.497655 0.063125 0.470894 Si\n0.469954 0.393164 0.360065 Si\n0.570233 0.240880 0.154274 Si\n0.574153 0.490116 0.068404 Si\n0.559007 0.481665 0.825213 H\n0.481777 0.446953 0.458900 H\n0.403755 0.505320 0.172652 H\n0.207663 0.971364 0.993082 O\n0.230672 0.611159 0.953668 O\n0.249578 0.880676 0.878742 O\n0.456540 0.765579 0.599022 O\n0.358395 0.862374 0.784330 O\n0.244292 0.268656 0.915228 O\n0.295978 0.554230 0.848003 O\n0.108169 0.490466 0.602404 O\n0.122919 0.789336 0.508588 O\n0.299700 0.458333 0.718617 O\n0.287016 0.180235 0.799182 O\n0.712516 0.607311 0.952513 O\n0.753984 0.883902 0.879382 O\n0.690656 0.965182 0.328596 O\n0.398269 0.810731 0.449727 O\n0.224530 0.955720 0.653989 O\n0.302565 0.508386 0.502210 O\n0.731643 0.547109 0.821195 O\n0.752568 0.787739 0.741821 O\n0.707177 0.216338 0.905262 O\n0.214047 0.628132 0.277432 O\n0.225928 0.860506 0.196720 O\n0.186132 0.048055 0.437123 O\n0.155675 0.370478 0.353859 O\n0.713256 0.579587 0.616352 O\n0.783214 0.868216 0.549751 O\n0.768453 0.161836 0.794945 O\n0.783257 0.444916 0.718436 O\n0.222572 0.748238 0.080528 O\n0.308888 0.212131 0.287688 O\n0.239042 0.524860 0.157293 O\n0.572562 0.396442 0.437485 O\n0.608479 0.649662 0.373731 O\n0.607925 0.130236 0.549330 O\n0.820772 0.115341 0.675859 O\n0.238569 0.144670 0.129138 O\n0.233273 0.375465 0.036530 O\n0.749091 0.645685 0.283116 O\n0.685344 0.856404 0.194521 O\n0.260020 0.251578 0.574991 O\n0.795432 0.411331 0.366298 O\n0.670782 0.467466 0.144967 O\n0.696592 0.718170 0.072725 O\n0.728939 0.256779 0.230059 O\n0.761677 0.132127 0.454678 O\n0.718447 0.134383 0.123785 O\n0.713909 0.375466 0.037087 O\n0.757830 0.023404 0.008032 O\n",
"nsites": 85,
"nelements": 5,
"elements": [
"Mg",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Fe-H-Mg-O-Si",
"density": 3.1783555497809997,
"density_atomic": 0.09717320936376524,
"volume": 874.7266922285631,
"volume_molar": 6.197326196623066,
"formula_full": "Mg21 Fe1 Si12 H3 O48",
"formula_reduced": "Mg21FeSi12(HO16)3",
"formula_anonymous": "AB3C12D21E48",
"energy": -599.48284049,
"energy_per_atom": -7.052739299882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.25084049,
"band_gap": 1.841,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0009847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.019000Z",
"spacegroup": 1
},
{
"id": "mp-764443",
"created_at": "2022-09-04T14:40:58.885763Z",
"structure_string": "Li4 Mn3 Fe3 W2 O16\n1.0\n5.962360 0.000000 0.000000\n2.977454 5.265162 0.000000\n0.139266 0.208447 9.869249\nLi Mn Fe W O\n4 3 3 2 16\ndirect\n0.659983 0.677170 0.909890 Li\n0.995706 0.008097 0.987842 Li\n0.000063 0.993034 0.485225 Li\n0.340564 0.329362 0.408171 Li\n0.830164 0.340164 0.210597 Mn\n0.661513 0.171236 0.713655 Mn\n0.166652 0.174742 0.713395 Mn\n0.823928 0.833519 0.215912 Fe\n0.337200 0.831978 0.214197 Fe\n0.169402 0.660963 0.713442 Fe\n0.671392 0.665224 0.483632 W\n0.316978 0.355713 0.987141 W\n0.835776 0.809543 0.585332 O\n0.534279 0.957051 0.354492 O\n0.676931 0.658590 0.113730 O\n0.986249 0.012157 0.297836 O\n0.991931 0.012287 0.799900 O\n0.354041 0.813220 0.578813 O\n0.969121 0.526684 0.350785 O\n0.542774 0.501059 0.353809 O\n0.160812 0.656340 0.089889 O\n0.839643 0.329212 0.591122 O\n0.479161 0.486243 0.860961 O\n0.031922 0.485349 0.858891 O\n0.346824 0.316744 0.613643 O\n0.645069 0.163113 0.086559 O\n0.471999 0.050012 0.843337 O\n0.160220 0.181192 0.085645 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-Mn-O-W",
"density": 5.272718769544346,
"density_atomic": 0.09037410141386136,
"volume": 309.82327416763036,
"volume_molar": 6.6635691705769355,
"formula_full": "Li4 Mn3 Fe3 W2 O16",
"formula_reduced": "Li4Mn3Fe3(WO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -223.24265719,
"energy_per_atom": -7.972952042499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.60265719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.000472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.309000Z",
"spacegroup": 1
},
{
"id": "mp-569471",
"created_at": "2022-09-04T14:40:58.886882Z",
"structure_string": "U2 B4 C2\n1.0\n3.505772 0.000000 0.000000\n0.000000 4.101538 0.000000\n0.000000 0.000000 6.011413\nU B C\n2 4 2\ndirect\n0.000000 0.302257 0.250000 U\n0.000000 0.697743 0.750000 U\n0.500000 0.159449 0.598543 B\n0.500000 0.159449 0.901457 B\n0.500000 0.840551 0.098543 B\n0.500000 0.840551 0.401457 B\n0.500000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"U",
"B",
"C"
],
"chemical_system": "B-C-U",
"density": 10.437593754809143,
"density_atomic": 0.09255140438706744,
"volume": 86.43845064243963,
"volume_molar": 6.506806460563548,
"formula_full": "U2 B4 C2",
"formula_reduced": "UB2C",
"formula_anonymous": "ABC2",
"energy": -70.98630484,
"energy_per_atom": -8.873288105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.98630484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3877224,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.681000Z",
"spacegroup": 51
},
{
"id": "mp-757556",
"created_at": "2022-09-04T14:40:58.888509Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.837341 0.000000 0.000000\n-4.895441 8.584656 0.000000\n-0.038333 -0.036198 13.904923\nLi V P O\n14 6 16 58\ndirect\n0.310739 0.088271 0.939991 Li\n0.658354 0.332663 0.611902 Li\n0.661897 0.326685 0.117100 Li\n0.911808 0.226153 0.940421 Li\n0.772753 0.684225 0.937463 Li\n0.098869 0.330562 0.560441 Li\n0.906372 0.673579 0.437419 Li\n0.227823 0.321370 0.062078 Li\n0.092789 0.775983 0.060483 Li\n0.337621 0.672532 0.383362 Li\n0.233029 0.905412 0.559493 Li\n0.674187 0.772407 0.561473 Li\n0.678976 0.906602 0.064315 Li\n0.020515 0.041843 0.490658 Li\n0.001266 0.430370 0.750699 V\n0.000677 0.564568 0.249460 V\n0.435394 0.431521 0.253298 V\n0.564892 0.566993 0.748989 V\n0.431507 0.997139 0.749982 V\n0.568528 0.001448 0.253919 V\n0.320703 0.089657 0.159082 P\n0.311093 0.222441 0.658954 P\n0.776296 0.088806 0.658416 P\n0.667559 0.331775 0.873640 P\n0.673531 0.339686 0.372989 P\n0.910163 0.231071 0.158174 P\n0.091377 0.316975 0.343580 P\n0.767954 0.676640 0.156081 P\n0.235314 0.322131 0.844279 P\n0.910286 0.680786 0.655462 P\n0.086596 0.764981 0.840425 P\n0.330507 0.666383 0.624492 P\n0.333891 0.663386 0.126833 P\n0.224078 0.907864 0.344947 P\n0.682410 0.770740 0.342760 P\n0.683673 0.917075 0.844640 P\n0.214256 0.989232 0.433842 O\n0.335175 0.076610 0.661549 O\n0.242026 0.243214 0.935593 O\n0.328787 0.249794 0.158701 O\n0.487161 0.115969 0.173185 O\n0.514233 0.184125 0.834103 O\n0.626453 0.102293 0.666948 O\n0.750556 0.006126 0.936524 O\n0.751724 0.082025 0.154899 O\n0.528423 0.347052 0.328414 O\n0.473770 0.367459 0.663662 O\n0.671609 0.195314 0.333695 O\n0.669083 0.326824 0.981869 O\n0.677130 0.356835 0.479977 O\n0.814987 0.324733 0.834014 O\n0.626004 0.511685 0.169970 O\n0.673039 0.483172 0.836374 O\n0.919091 0.258468 0.659220 O\n0.998523 0.214451 0.250921 O\n0.011671 0.231956 0.433857 O\n0.007766 0.254678 0.069784 O\n0.884203 0.372822 0.174897 O\n0.822630 0.490934 0.331930 O\n0.080563 0.329606 0.839545 O\n0.891620 0.517317 0.670959 O\n0.749108 0.668342 0.654809 O\n0.218415 0.206251 0.757422 O\n0.203812 0.207695 0.577716 O\n0.768558 0.762507 0.431291 O\n0.256432 0.340275 0.336914 O\n0.101850 0.479010 0.332418 O\n0.919171 0.665444 0.154352 O\n0.187255 0.512582 0.664570 O\n0.096022 0.615671 0.820452 O\n0.998305 0.752292 0.930949 O\n0.004738 0.765493 0.567954 O\n0.998017 0.785940 0.749577 O\n0.074993 0.745213 0.338093 O\n0.338260 0.516675 0.169655 O\n0.375755 0.481179 0.826393 O\n0.181258 0.658785 0.173249 O\n0.315214 0.652359 0.020457 O\n0.321106 0.664489 0.516193 O\n0.322193 0.811454 0.664226 O\n0.517677 0.623727 0.330964 O\n0.485752 0.676677 0.659545 O\n0.250588 0.912002 0.841321 O\n0.215903 0.999682 0.250838 O\n0.241182 0.996222 0.069747 O\n0.368666 0.887673 0.335238 O\n0.480367 0.812212 0.164257 O\n0.523703 0.906101 0.819264 O\n0.669198 0.756700 0.843547 O\n0.753777 0.756764 0.067692 O\n0.784642 0.779532 0.249430 O\n0.667090 0.915225 0.341195 O\n0.787979 0.997223 0.576594 O\n0.796880 0.014986 0.757496 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.582666139439945,
"density_atomic": 0.08004950345843428,
"volume": 1174.273367589463,
"volume_molar": 7.523020755684009,
"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -707.6821870900001,
"energy_per_atom": -7.528533905212766,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.63618709,
"band_gap": 0.9115,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9992469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.144000Z",
"spacegroup": 1
},
{
"id": "mp-754243",
"created_at": "2022-09-04T14:40:58.899539Z",
"structure_string": "Cr4 O1 F11\n1.0\n-5.098948 0.000000 0.000000\n-2.549474 -4.678517 -0.027484\n0.000000 -2.670393 8.326779\nCr O F\n4 1 11\ndirect\n0.745144 0.513438 0.257060 Cr\n0.508581 0.986562 0.492940 Cr\n0.250132 0.497275 0.748828 Cr\n0.997406 0.002725 0.001172 Cr\n0.748933 0.750000 0.375000 O\n0.813480 0.750542 0.683736 F\n0.814022 0.749458 0.066264 F\n0.754972 0.254901 0.128245 F\n0.685454 0.249231 0.814397 F\n0.682251 0.250769 0.435131 F\n0.312823 0.749600 0.562828 F\n0.312423 0.750400 0.187172 F\n0.246806 0.750000 0.875000 F\n0.259873 0.245099 0.621755 F\n0.183019 0.249231 0.314869 F\n0.184684 0.250769 0.935603 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.612599964839282,
"density_atomic": 0.0803964235051333,
"volume": 199.0138280091328,
"volume_molar": 7.490558034108927,
"formula_full": "Cr4 O1 F11",
"formula_reduced": "Cr4OF11",
"formula_anonymous": "AB4C11",
"energy": -110.70272089,
"energy_per_atom": -6.918920055625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.93772089,
"band_gap": 0.4846999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0025337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.946000Z",
"spacegroup": 5
},
{
"id": "mp-1184975",
"created_at": "2022-09-04T14:40:58.904400Z",
"structure_string": "La3 Zn1\n1.0\n4.963663 0.000000 0.000000\n0.000000 4.963663 0.000000\n0.000000 0.000000 4.963663\nLa Zn\n3 1\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Zn"
],
"chemical_system": "La-Zn",
"density": 6.546395722265071,
"density_atomic": 0.03270793507752764,
"volume": 122.2944826849753,
"volume_molar": 18.4118647225076,
"formula_full": "La3 Zn1",
"formula_reduced": "La3Zn",
"formula_anonymous": "AB3",
"energy": -16.30988043,
"energy_per_atom": -4.0774701075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.30988043,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0925031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.857000Z",
"spacegroup": 221
},
{
"id": "mp-1245160",
"created_at": "2022-09-04T14:40:58.908086Z",
"structure_string": "V30 O75\n1.0\n12.798156 -0.109087 -0.266279\n-0.096861 11.476659 0.621682\n-0.290726 0.676857 12.644163\nV O\n30 75\ndirect\n0.137780 0.454669 0.943076 V\n0.905831 0.866229 0.187434 V\n0.346197 0.099905 0.660305 V\n0.581993 0.402772 0.747782 V\n0.665328 0.502341 0.486854 V\n0.529312 0.118088 0.779959 V\n0.490809 0.938021 0.977583 V\n0.882152 0.332948 0.543633 V\n0.953301 0.036587 0.951306 V\n0.446193 0.744516 0.868390 V\n0.326677 0.240466 0.475262 V\n0.447718 0.754801 0.603563 V\n0.636471 0.737636 0.702207 V\n0.806102 0.836323 0.865188 V\n0.075581 0.311706 0.357985 V\n0.085583 0.903487 0.345903 V\n0.956262 0.905209 0.564972 V\n0.702526 0.019618 0.253873 V\n0.908715 0.458208 0.090183 V\n0.427318 0.474098 0.316640 V\n0.131835 0.926676 0.773479 V\n0.507810 0.192976 0.104274 V\n0.765107 0.779382 0.406452 V\n0.916606 0.155058 0.197986 V\n0.022123 0.272137 0.772141 V\n0.478950 0.711373 0.153377 V\n0.245207 0.663119 0.429022 V\n0.034946 0.607923 0.285623 V\n0.329632 0.320590 0.126314 V\n0.684880 0.577521 0.945133 V\n0.801176 0.501124 0.999805 O\n0.329401 0.438181 0.228123 O\n0.948150 0.123820 0.069236 O\n0.361357 0.751092 0.497329 O\n0.023024 0.973665 0.458078 O\n0.198865 0.891087 0.087468 O\n0.019347 0.433280 0.017845 O\n0.571271 0.833250 0.592198 O\n0.609156 0.245694 0.763741 O\n0.181684 0.632932 0.309532 O\n0.327779 0.259610 0.611982 O\n0.161385 0.798989 0.426302 O\n0.884899 0.000370 0.611169 O\n0.793196 0.446523 0.487486 O\n0.240925 0.011463 0.707410 O\n0.578292 0.687302 0.835390 O\n0.864018 0.799814 0.504426 O\n0.056124 0.866495 0.670771 O\n0.211338 0.996460 0.058461 O\n0.726924 0.651926 0.671868 O\n0.588688 0.449213 0.395232 O\n0.390584 0.241604 0.026083 O\n0.579524 0.010471 0.883392 O\n0.170236 0.992068 0.290280 O\n0.971287 0.589000 0.394328 O\n0.712883 0.855054 0.756823 O\n0.077509 0.437078 0.277873 O\n0.605726 0.244440 0.035248 O\n0.908958 0.778470 0.824122 O\n0.746017 0.727189 0.953271 O\n0.958832 0.183966 0.874417 O\n0.586574 0.081687 0.213097 O\n0.937408 0.572572 0.164310 O\n0.819220 0.760450 0.289852 O\n0.054873 0.985728 0.877200 O\n0.792442 0.135874 0.269505 O\n0.527947 0.787715 0.011370 O\n0.602145 0.557419 0.037989 O\n0.087958 0.182861 0.709873 O\n0.954359 0.988147 0.255597 O\n0.378202 0.634095 0.912545 O\n0.352517 0.717157 0.130420 O\n0.495271 0.060383 0.662036 O\n0.679965 0.659208 0.447527 O\n0.404561 0.151975 0.801375 O\n0.387226 0.893735 0.898350 O\n0.348336 0.091365 0.505977 O\n0.111625 0.370627 0.829839 O\n0.513018 0.813998 0.229805 O\n0.506125 0.567337 0.232299 O\n0.925521 0.345647 0.678785 O\n0.024298 0.787968 0.256439 O\n0.470132 0.290379 0.194827 O\n0.249093 0.413637 0.024712 O\n0.201673 0.272073 0.414600 O\n0.250288 0.225720 0.183920 O\n0.946562 0.901805 0.055097 O\n0.882675 0.325597 0.160946 O\n0.459019 0.414473 0.764136 O\n0.510505 0.629579 0.647132 O\n0.699737 0.913213 0.375085 O\n0.835360 0.991201 0.894063 O\n-0.004836 0.331912 0.464286 O\n0.023787 0.199903 0.290534 O\n0.818431 0.212371 0.537763 O\n0.197402 0.576340 0.524303 O\n0.368374 0.562723 0.393943 O\n0.758180 0.945822 0.161028 O\n0.145816 0.590968 0.900747 O\n0.656328 0.474605 0.843369 O\n0.421303 0.321048 0.409046 O\n0.401925 0.787889 0.729626 O\n0.616271 0.445810 0.610195 O\n0.188184 0.816308 0.837012 O\n0.458670 0.029953 0.064235 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.4477358817717323,
"density_atomic": 0.056732059709139485,
"volume": 1850.8053565889586,
"volume_molar": 10.61505750165781,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -833.18943017,
"energy_per_atom": -7.935137430190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -770.11443017,
"band_gap": 0.5627,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.841000Z",
"spacegroup": 1
},
{
"id": "mp-20041",
"created_at": "2022-09-04T14:40:58.909746Z",
"structure_string": "Sr2 Eu1 Cu3 Pb2 O8\n1.0\n3.843613 0.000000 0.000000\n0.000000 3.843613 0.000000\n0.000000 0.000000 16.122724\nSr Eu Cu Pb O\n2 1 3 2 8\ndirect\n0.000000 0.000000 0.777821 Sr\n0.000000 0.000000 0.222179 Sr\n0.000000 0.000000 0.000000 Eu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.891058 Cu\n0.500000 0.500000 0.108942 Cu\n0.500000 0.500000 0.388091 Pb\n0.500000 0.500000 0.611909 Pb\n0.000000 0.500000 0.902530 O\n0.500000 0.000000 0.097470 O\n0.000000 0.500000 0.097470 O\n0.500000 0.000000 0.902530 O\n0.000000 0.000000 0.384706 O\n0.500000 0.500000 0.747077 O\n0.500000 0.500000 0.252923 O\n0.000000 0.000000 0.615294 O\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-Eu-O-Pb-Sr",
"density": 7.39153110432048,
"density_atomic": 0.06717416179325737,
"volume": 238.18682024263094,
"volume_molar": 8.96496599173713,
"formula_full": "Sr2 Eu1 Cu3 Pb2 O8",
"formula_reduced": "Sr2EuCu3(PbO4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -104.17236715,
"energy_per_atom": -6.510772946875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.67636715,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0468879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.540000Z",
"spacegroup": 123
},
{
"id": "mp-945228",
"created_at": "2022-09-04T14:40:58.915344Z",
"structure_string": "Eu4 Ga8 Sb8\n1.0\n4.400448 0.000000 0.000000\n0.000000 6.698807 0.000000\n0.000000 0.000000 18.289483\nEu Ga Sb\n4 8 8\ndirect\n0.750000 0.724874 0.383878 Eu\n0.750000 0.775126 0.883878 Eu\n0.250000 0.275126 0.616122 Eu\n0.250000 0.224874 0.116122 Eu\n0.750000 0.532463 0.208130 Ga\n0.750000 0.967537 0.708130 Ga\n0.250000 0.467537 0.791870 Ga\n0.250000 0.032463 0.291870 Ga\n0.750000 0.943222 0.569262 Ga\n0.750000 0.556778 0.069262 Ga\n0.250000 0.056778 0.430738 Ga\n0.250000 0.443222 0.930738 Ga\n0.750000 0.939074 0.211415 Sb\n0.750000 0.560926 0.711415 Sb\n0.250000 0.060926 0.788585 Sb\n0.250000 0.439074 0.288585 Sb\n0.750000 0.272308 0.469535 Sb\n0.750000 0.227692 0.969535 Sb\n0.250000 0.727692 0.530465 Sb\n0.250000 0.772308 0.030465 Sb\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Ga",
"Sb"
],
"chemical_system": "Eu-Ga-Sb",
"density": 6.5903769484522075,
"density_atomic": 0.037096608583135966,
"volume": 539.1328416229389,
"volume_molar": 16.233669302960624,
"formula_full": "Eu4 Ga8 Sb8",
"formula_reduced": "Eu(GaSb)2",
"formula_anonymous": "AB2C2",
"energy": -109.78658032,
"energy_per_atom": -5.489329016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.25058032,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.980061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.997000Z",
"spacegroup": 62
},
{
"id": "mp-767722",
"created_at": "2022-09-04T14:40:58.921222Z",
"structure_string": "V2 Fe2 P8 O28\n1.0\n4.885415 0.036305 0.156086\n0.095579 16.235502 -0.070777\n-2.071008 -0.022903 6.676887\nV Fe P O\n2 2 8 28\ndirect\n0.211748 0.752788 0.727431 V\n0.211394 0.252826 0.727225 V\n0.785021 0.503749 0.267492 Fe\n0.784964 0.003687 0.267717 Fe\n0.383562 0.093010 0.505155 P\n0.383508 0.593000 0.505147 P\n0.250569 0.384462 0.109118 P\n0.250612 0.884457 0.109212 P\n0.759347 0.135670 0.890756 P\n0.759357 0.635645 0.890707 P\n0.611616 0.346775 0.493512 P\n0.611836 0.846793 0.493687 P\n0.014268 0.168137 0.824525 O\n0.014120 0.668155 0.824432 O\n0.172239 0.326578 0.922554 O\n0.172349 0.826535 0.922648 O\n0.144631 0.032559 0.469664 O\n0.144517 0.532575 0.469646 O\n0.270438 0.182727 0.530314 O\n0.270540 0.682736 0.530438 O\n0.414335 0.336161 0.632086 O\n0.414661 0.836163 0.632381 O\n0.553818 0.209241 0.898994 O\n0.553701 0.709171 0.899158 O\n0.586437 0.073615 0.724802 O\n0.586389 0.573561 0.724805 O\n0.434950 0.320093 0.274242 O\n0.434963 0.820115 0.274429 O\n0.435840 0.454775 0.081237 O\n0.435908 0.954748 0.081332 O\n0.561700 0.094323 0.359268 O\n0.561646 0.594320 0.359225 O\n0.707916 0.434206 0.490425 O\n0.707933 0.934224 0.490581 O\n0.860132 0.284214 0.550421 O\n0.860483 0.784260 0.550447 O\n0.855744 0.087662 0.078862 O\n0.855893 0.587630 0.078787 O\n0.985507 0.408440 0.168402 O\n0.985511 0.908448 0.168443 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-V",
"density": 2.823421723246602,
"density_atomic": 0.07479237831792385,
"volume": 534.8138526892395,
"volume_molar": 8.051810753231262,
"formula_full": "V2 Fe2 P8 O28",
"formula_reduced": "VFe(P2O7)2",
"formula_anonymous": "ABC4D14",
"energy": -315.99594897000003,
"energy_per_atom": -7.899898724250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.84794897,
"band_gap": 0.8122999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0003762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.125000Z",
"spacegroup": 1
}
]
}