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=-is_stable&page=10119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=10117",
"results": [
{
"id": "mp-25946",
"created_at": "2022-09-04T14:40:37.847119Z",
"structure_string": "Sb4 P10 O32\n1.0\n10.443986 0.000000 0.000000\n0.000000 7.564572 0.000000\n0.000000 3.793452 10.006903\nSb P O\n4 10 32\ndirect\n0.371019 0.922202 0.871977 Sb\n0.628981 0.922202 0.371977 Sb\n0.858818 0.377595 0.981990 Sb\n0.141182 0.377595 0.481990 Sb\n0.147992 0.606687 0.881651 P\n0.705101 0.551836 0.628246 P\n0.852008 0.606687 0.381651 P\n0.467185 0.501696 0.509275 P\n0.117293 0.257619 0.824317 P\n0.294899 0.551836 0.128246 P\n0.532815 0.501696 0.009275 P\n0.882707 0.257619 0.324317 P\n0.412000 0.113664 0.532887 P\n0.588000 0.113664 0.032887 P\n0.218839 0.789981 0.805704 O\n0.477934 0.665647 0.892279 O\n0.011077 0.628064 0.914964 O\n0.692587 0.768029 0.571761 O\n0.781161 0.789981 0.305704 O\n0.165449 0.475492 0.795638 O\n0.522066 0.665647 0.392279 O\n0.988923 0.628064 0.414964 O\n0.767589 0.467092 0.760129 O\n0.307413 0.768029 0.071761 O\n0.333802 0.510826 0.556245 O\n0.515751 0.317471 0.968107 O\n0.564942 0.460016 0.634637 O\n0.774850 0.487716 0.516838 O\n0.007024 0.218777 0.925378 O\n0.834551 0.475492 0.295638 O\n0.232411 0.467092 0.260129 O\n0.076203 0.257097 0.687414 O\n0.666198 0.510826 0.056245 O\n0.235271 0.135237 0.884165 O\n0.484249 0.317471 0.468107 O\n0.435058 0.460016 0.134637 O\n0.225150 0.487716 0.016838 O\n0.540760 0.001632 0.947401 O\n0.992976 0.218777 0.425378 O\n0.267226 0.137500 0.521358 O\n0.923797 0.257097 0.187414 O\n0.459199 0.029386 0.678680 O\n0.764729 0.135237 0.384165 O\n0.459240 0.001632 0.447401 O\n0.732774 0.137500 0.021358 O\n0.540801 0.029386 0.178680 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 2.74889565177474,
"density_atomic": 0.05818452587620945,
"volume": 790.5882072128137,
"volume_molar": 10.350072754416548,
"formula_full": "Sb4 P10 O32",
"formula_reduced": "Sb2P5O16",
"formula_anonymous": "A2B5C16",
"energy": -338.88829181,
"energy_per_atom": -7.367136778478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.90429181,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.456000Z",
"spacegroup": 7
},
{
"id": "mp-758686",
"created_at": "2022-09-04T14:40:37.612096Z",
"structure_string": "Li2 Mn6 Al4 H12 O24\n1.0\n5.883215 0.000000 0.000000\n-1.505606 7.806469 0.000000\n-2.914764 -1.858242 9.521092\nLi Mn Al H O\n2 6 4 12 24\ndirect\n0.657981 0.654503 0.500171 Li\n0.342019 0.345497 0.499829 Li\n0.670677 0.664574 0.006321 Mn\n0.171075 0.664772 0.006487 Mn\n0.828925 0.335228 0.993513 Mn\n0.329323 0.335426 0.993679 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.168301 0.659941 0.498827 Al\n0.500000 0.000000 0.500000 Al\n0.831699 0.340059 0.501173 Al\n0.000000 0.000000 0.500000 Al\n0.104022 0.836355 0.288072 H\n0.546546 0.830266 0.704314 H\n0.608514 0.849123 0.295772 H\n0.252812 0.517235 0.290874 H\n0.070346 0.825716 0.699148 H\n0.783425 0.500436 0.291498 H\n0.216575 0.499564 0.708502 H\n0.929654 0.174284 0.300852 H\n0.391486 0.150877 0.704228 H\n0.747188 0.482765 0.709126 H\n0.453454 0.169734 0.295686 H\n0.895978 0.163645 0.711928 H\n0.162025 0.869179 0.393302 O\n0.004064 0.780586 0.114360 O\n0.486305 0.811506 0.601488 O\n0.669334 0.854014 0.903393 O\n0.503910 0.781549 0.112813 O\n0.314894 0.546233 0.392860 O\n0.670418 0.883827 0.399255 O\n0.016818 0.808487 0.596507 O\n0.169087 0.856181 0.904265 O\n0.834971 0.535400 0.900166 O\n0.665882 0.464245 0.101332 O\n0.844589 0.520460 0.394447 O\n0.155411 0.479540 0.605553 O\n0.334118 0.535755 0.898668 O\n0.165029 0.464600 0.099834 O\n0.983182 0.191513 0.403493 O\n0.830913 0.143819 0.095735 O\n0.496090 0.218451 0.887187 O\n0.685106 0.453767 0.607140 O\n0.329582 0.116173 0.600745 O\n0.330666 0.145986 0.096607 O\n0.513695 0.188494 0.398512 O\n0.837975 0.130821 0.606698 O\n0.995936 0.219414 0.885640 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Li-Mn-O",
"density": 3.2184113477378875,
"density_atomic": 0.10977036706569047,
"volume": 437.2764825617746,
"volume_molar": 5.486126102134777,
"formula_full": "Li2 Mn6 Al4 H12 O24",
"formula_reduced": "LiMn3Al2(HO2)6",
"formula_anonymous": "AB2C3D6E12",
"energy": -332.56108625,
"energy_per_atom": -6.928355963541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.06508625,
"band_gap": 0.5019,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.8988238,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.077000Z",
"spacegroup": 2
},
{
"id": "mp-571209",
"created_at": "2022-09-04T14:40:37.694712Z",
"structure_string": "Y3 B6 Os8\n1.0\n0.000000 4.789644 8.841268\n2.762587 0.000000 8.841268\n2.762587 4.789644 0.000000\nY B Os\n3 6 8\ndirect\n0.000000 0.000000 0.000000 Y\n0.179707 0.179707 0.820293 Y\n0.820293 0.820293 0.179707 Y\n0.823949 0.526470 0.473530 B\n0.176051 0.473530 0.526470 B\n0.473530 0.176051 0.823949 B\n0.681979 0.318021 0.681979 B\n0.526470 0.823949 0.176051 B\n0.318021 0.681979 0.318021 B\n0.420253 0.420253 0.579747 Os\n0.590270 0.590270 0.909730 Os\n0.090270 0.090270 0.409730 Os\n0.909730 0.909730 0.590270 Os\n0.579747 0.579747 0.420253 Os\n0.250000 0.250000 0.250000 Os\n0.409730 0.409730 0.090270 Os\n0.750000 0.750000 0.750000 Os\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Y",
"B",
"Os"
],
"chemical_system": "B-Os-Y",
"density": 13.154066251373312,
"density_atomic": 0.07265828987182582,
"volume": 233.97192570853454,
"volume_molar": 8.288305120617988,
"formula_full": "Y3 B6 Os8",
"formula_reduced": "Y3(B3Os4)2",
"formula_anonymous": "A3B6C8",
"energy": -155.63896234,
"energy_per_atom": -9.15523307882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.63896234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005143,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.118000Z",
"spacegroup": 69
},
{
"id": "mp-1180556",
"created_at": "2022-09-04T14:40:37.710398Z",
"structure_string": "Na8 P8 S8 O28\n1.0\n8.699002 -0.034505 -0.297381\n-4.310542 7.565368 1.544833\n0.847518 -0.264015 14.510574\nNa P S O\n8 8 8 28\ndirect\n0.168978 0.578171 0.210829 Na\n0.831022 0.421829 0.789171 Na\n0.801564 0.533296 0.051261 Na\n0.198436 0.466704 0.948739 Na\n0.262397 0.837228 0.409310 Na\n0.737603 0.162772 0.590690 Na\n0.347813 0.122988 0.740127 Na\n0.652187 0.877012 0.259873 Na\n0.558549 0.980841 0.879943 P\n0.441451 0.019159 0.120057 P\n0.796931 0.176416 0.018791 P\n0.203069 0.823584 0.981209 P\n0.316775 0.461838 0.617188 P\n0.683225 0.538162 0.382812 P\n0.291100 0.418247 0.411320 P\n0.708900 0.581753 0.588680 P\n0.061794 0.876611 0.896605 S\n0.938206 0.123389 0.103395 S\n0.329170 0.092654 0.221827 S\n0.670830 0.907346 0.778173 S\n0.114727 0.217729 0.360508 S\n0.885273 0.782271 0.639492 S\n0.186731 0.607863 0.637121 S\n0.813269 0.392137 0.362879 S\n0.114360 0.654745 0.050669 O\n0.885640 0.345255 0.949331 O\n0.369017 0.813320 0.923866 O\n0.630983 0.186680 0.076134 O\n0.322567 0.992845 0.033289 O\n0.677433 0.007155 0.966711 O\n0.448534 0.856869 0.155994 O\n0.551466 0.143131 0.844006 O\n0.279430 0.327224 0.699531 O\n0.720570 0.672776 0.300469 O\n0.665973 0.396204 0.627164 O\n0.334027 0.603796 0.372836 O\n0.524408 0.593761 0.584889 O\n0.475592 0.406239 0.415111 O\n0.235235 0.381967 0.525342 O\n0.764765 0.618033 0.474658 O\n0.817931 0.099782 0.733351 O\n0.182069 0.900218 0.266649 O\n0.147404 0.589514 0.743312 O\n0.852596 0.410486 0.256688 O\n0.395174 0.507029 0.088174 O\n0.604826 0.492971 0.911826 O\n0.671121 0.969354 0.470719 O\n0.328879 0.030646 0.529281 O\n0.613365 0.016225 0.398172 O\n0.386635 0.983775 0.601828 O\n0.437685 0.411490 0.909251 O\n0.562315 0.588510 0.090749 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"P",
"S",
"O"
],
"chemical_system": "Na-O-P-S",
"density": 1.9697063471737626,
"density_atomic": 0.054287090819869176,
"volume": 957.8704479218088,
"volume_molar": 11.093135898518044,
"formula_full": "Na8 P8 S8 O28",
"formula_reduced": "Na2P2S2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -295.85718597,
"energy_per_atom": -5.689561268653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.34918597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.038000Z",
"spacegroup": 2
},
{
"id": "mp-554356",
"created_at": "2022-09-04T14:40:37.727364Z",
"structure_string": "Na8 Nb18 P12 O78\n1.0\n5.505693 0.000000 0.000000\n0.000000 14.695663 0.000000\n0.000000 0.000000 20.204594\nNa Nb P O\n8 18 12 78\ndirect\n0.748097 0.203345 0.377264 Na\n0.245663 0.286756 0.558847 Na\n0.245663 0.713244 0.441153 Na\n0.251903 0.703345 0.122736 Na\n0.251903 0.296655 0.877264 Na\n0.754337 0.786756 0.941153 Na\n0.748097 0.796655 0.622736 Na\n0.754337 0.213244 0.058847 Na\n0.763726 0.400664 0.616243 Nb\n0.256277 0.888445 0.222866 Nb\n0.748610 0.596128 0.064311 Nb\n0.245023 0.520651 0.830894 Nb\n0.251390 0.096128 0.435689 Nb\n0.743723 0.388445 0.277134 Nb\n0.735904 0.000000 0.000000 Nb\n0.245023 0.479349 0.169106 Nb\n0.754977 0.979349 0.330894 Nb\n0.264096 0.500000 0.500000 Nb\n0.236274 0.099336 0.116243 Nb\n0.763726 0.599336 0.383757 Nb\n0.743723 0.611555 0.722866 Nb\n0.748610 0.403872 0.935689 Nb\n0.251390 0.903872 0.564311 Nb\n0.236274 0.900664 0.883757 Nb\n0.256277 0.111555 0.777134 Nb\n0.754977 0.020651 0.669106 Nb\n0.255907 0.678467 0.962425 P\n0.239845 0.671293 0.615770 P\n0.760155 0.828707 0.115770 P\n0.733180 0.164812 0.215895 P\n0.266820 0.335188 0.715895 P\n0.239845 0.328707 0.384230 P\n0.744093 0.178467 0.537575 P\n0.744093 0.821533 0.462425 P\n0.733180 0.835188 0.784105 P\n0.760155 0.171293 0.884230 P\n0.255907 0.321533 0.037575 P\n0.266820 0.664812 0.284105 P\n0.484649 0.167200 0.510298 O\n0.960862 0.831840 0.828066 O\n0.486542 0.949058 0.939172 O\n0.259484 0.374263 0.454058 O\n0.732512 0.752419 0.736375 O\n0.729410 0.078451 0.260564 O\n0.960862 0.168160 0.171934 O\n0.515351 0.332800 0.010298 O\n0.270590 0.578451 0.239436 O\n0.240095 0.993073 0.817653 O\n0.267488 0.252419 0.763625 O\n0.983012 0.949987 0.938062 O\n0.270590 0.421549 0.760564 O\n0.978750 0.908781 0.277179 O\n0.491659 0.330423 0.670849 O\n0.772112 0.722961 0.436243 O\n0.471527 0.443732 0.890668 O\n0.018639 0.157488 0.857389 O\n0.713916 0.724886 0.107062 O\n0.941343 0.165580 0.484303 O\n0.212899 0.610645 0.904670 O\n0.227888 0.777039 0.936243 O\n0.787101 0.889355 0.404670 O\n0.442334 0.365531 0.339849 O\n0.491659 0.669577 0.329151 O\n0.787101 0.110645 0.595330 O\n0.978750 0.091219 0.722821 O\n0.527044 0.582822 0.792896 O\n0.941343 0.834420 0.515697 O\n0.778606 0.500000 0.000000 O\n0.016988 0.550013 0.438062 O\n0.227888 0.222961 0.063757 O\n0.976185 0.555382 0.127093 O\n0.267488 0.747581 0.236375 O\n0.759905 0.493073 0.682347 O\n0.484649 0.832800 0.489702 O\n0.557666 0.134469 0.839849 O\n0.740516 0.125737 0.954058 O\n0.471527 0.556268 0.109332 O\n0.981361 0.342512 0.357389 O\n0.527044 0.417178 0.207104 O\n0.528473 0.056268 0.390668 O\n0.557666 0.865531 0.160151 O\n0.713916 0.275114 0.892938 O\n0.508341 0.169577 0.170849 O\n0.472956 0.917178 0.292896 O\n0.442334 0.634469 0.660151 O\n0.508341 0.830423 0.829151 O\n0.021250 0.408781 0.222821 O\n0.039138 0.331840 0.671934 O\n0.023815 0.944618 0.627093 O\n0.058657 0.665580 0.015697 O\n0.513458 0.550942 0.439172 O\n0.732512 0.247581 0.263625 O\n0.515351 0.667200 0.989702 O\n0.983012 0.050013 0.061938 O\n0.018639 0.842512 0.142611 O\n0.759905 0.506927 0.317653 O\n0.021250 0.591219 0.777179 O\n0.221394 0.000000 0.500000 O\n0.240095 0.006927 0.182347 O\n0.976185 0.444618 0.872907 O\n0.486542 0.050942 0.060828 O\n0.286084 0.224886 0.392938 O\n0.740516 0.874263 0.045942 O\n0.212899 0.389355 0.095330 O\n0.023815 0.055382 0.372907 O\n0.981361 0.657488 0.642611 O\n0.016988 0.449987 0.561938 O\n0.259484 0.625737 0.545942 O\n0.286084 0.775114 0.607062 O\n0.039138 0.668160 0.328066 O\n0.528473 0.943732 0.609332 O\n0.772112 0.277039 0.563757 O\n0.513458 0.449058 0.560828 O\n0.058657 0.334420 0.984303 O\n0.472956 0.082822 0.707104 O\n0.729410 0.921549 0.739436 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Na",
"Nb",
"P",
"O"
],
"chemical_system": "Na-Nb-O-P",
"density": 3.530705437425092,
"density_atomic": 0.07095886917231788,
"volume": 1634.7498396332019,
"volume_molar": 8.486804863498767,
"formula_full": "Na8 Nb18 P12 O78",
"formula_reduced": "Na4Nb9(P2O13)3",
"formula_anonymous": "A4B6C9D39",
"energy": -979.36791446,
"energy_per_atom": -8.442826848793104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -925.78191446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3588767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.707000Z",
"spacegroup": 18
},
{
"id": "mp-761263",
"created_at": "2022-09-04T14:40:37.750498Z",
"structure_string": "Na1 V4 O10\n1.0\n1.840008 5.890620 0.000000\n-1.840008 5.890620 0.000000\n0.000000 1.843684 9.394091\nNa V O\n1 4 10\ndirect\n0.500000 0.500000 0.500000 Na\n0.911394 0.911394 0.162469 V\n0.796890 0.796890 0.832021 V\n0.203110 0.203110 0.167979 V\n0.088606 0.088606 0.837531 V\n0.935034 0.935034 0.904062 O\n0.906337 0.906337 0.334372 O\n0.849768 0.849768 0.661662 O\n0.376170 0.376170 0.137860 O\n0.258419 0.258419 0.877120 O\n0.741581 0.741581 0.122880 O\n0.623830 0.623830 0.862140 O\n0.150232 0.150232 0.338338 O\n0.093663 0.093663 0.665628 O\n0.064966 0.064966 0.095938 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 3.1536513857200585,
"density_atomic": 0.07365899375206364,
"volume": 203.64112019355082,
"volume_molar": 8.175703268864275,
"formula_full": "Na1 V4 O10",
"formula_reduced": "NaV4O10",
"formula_anonymous": "AB4C10",
"energy": -121.96957768,
"energy_per_atom": -8.131305178666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.29957768,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9937324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.734000Z",
"spacegroup": 12
},
{
"id": "mp-998308",
"created_at": "2022-09-04T14:40:37.769328Z",
"structure_string": "Cs1 Sc1 Br3\n1.0\n5.519352 0.000000 0.000000\n0.000000 5.522903 0.000000\n0.000000 0.000992 5.523968\nCs Sc Br\n1 1 3\ndirect\n0.500000 0.999405 0.994253 Cs\n0.000000 0.503461 0.485426 Sc\n0.500000 0.504350 0.486767 Br\n0.000000 0.499318 0.985696 Br\n0.000000 0.003470 0.487860 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Sc",
"Br"
],
"chemical_system": "Br-Cs-Sc",
"density": 4.117894572995465,
"density_atomic": 0.029693633389805196,
"volume": 168.38626429989753,
"volume_molar": 20.280915713290916,
"formula_full": "Cs1 Sc1 Br3",
"formula_reduced": "CsScBr3",
"formula_anonymous": "ABC3",
"energy": -21.78499125,
"energy_per_atom": -4.35699825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.18299125,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.655000Z",
"spacegroup": 6
},
{
"id": "mp-1188153",
"created_at": "2022-09-04T14:40:37.786855Z",
"structure_string": "Ti10 Ga6\n1.0\n0.000000 0.000000 4.976478\n-5.136778 5.136778 2.488238\n-5.136778 -5.136778 2.488238\nTi Ga\n10 6\ndirect\n0.722746 0.854607 0.699902 Ti\n0.277254 0.145393 0.300098 Ti\n0.777254 0.300098 0.145393 Ti\n0.222746 0.699902 0.854607 Ti\n0.577352 0.699902 0.145393 Ti\n0.422648 0.300098 0.854607 Ti\n0.077352 0.145393 0.699902 Ti\n0.922648 0.854607 0.300098 Ti\n0.750000 0.500000 0.500000 Ti\n0.250000 0.500000 0.500000 Ti\n0.164811 0.500000 0.170378 Ga\n0.835189 0.500000 0.829622 Ga\n0.335189 0.829622 0.500000 Ga\n0.664811 0.170378 0.500000 Ga\n0.250000 0.000000 0.000000 Ga\n0.750000 0.000000 0.000000 Ga\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ti",
"Ga"
],
"chemical_system": "Ga-Ti",
"density": 5.67168021124755,
"density_atomic": 0.06092370474224131,
"volume": 262.6235562609579,
"volume_molar": 9.884725141845426,
"formula_full": "Ti10 Ga6",
"formula_reduced": "Ti5Ga3",
"formula_anonymous": "A3B5",
"energy": -103.93401083,
"energy_per_atom": -6.495875676875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.93401083,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4262996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.988000Z",
"spacegroup": 140
},
{
"id": "mp-1375229",
"created_at": "2022-09-04T14:40:38.094801Z",
"structure_string": "Sn4 F12\n1.0\n4.192246 0.000000 0.000000\n0.550421 7.482987 0.000000\n0.543916 0.083285 9.275894\nSn F\n4 12\ndirect\n0.774405 0.740876 0.833525 Sn\n0.225595 0.259124 0.166475 Sn\n0.039073 0.722618 0.305626 Sn\n0.960927 0.277382 0.694374 Sn\n0.134874 0.352062 0.362949 F\n0.865126 0.647938 0.637051 F\n0.767034 0.801958 0.037819 F\n0.232966 0.198042 0.962181 F\n0.277518 0.751463 0.830689 F\n0.722482 0.248537 0.169311 F\n0.262605 0.006874 0.233279 F\n0.737395 0.993126 0.766721 F\n0.515465 0.300648 0.602511 F\n0.484535 0.699352 0.397489 F\n0.237768 0.521366 0.118437 F\n0.762232 0.478634 0.881563 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sn",
"F"
],
"chemical_system": "F-Sn",
"density": 4.010663266125295,
"density_atomic": 0.054984775449514176,
"volume": 290.9896397538415,
"volume_molar": 10.952378564370782,
"formula_full": "Sn4 F12",
"formula_reduced": "SnF3",
"formula_anonymous": "AB3",
"energy": -81.48818392,
"energy_per_atom": -5.093011495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.94418392,
"band_gap": 1.8014,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004098,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.831000Z",
"spacegroup": 2
},
{
"id": "mp-1035690",
"created_at": "2022-09-04T14:40:37.614596Z",
"structure_string": "Rb1 Li1 Mg14 O15\n1.0\n10.121238 0.000000 0.000000\n0.000000 8.289534 0.000000\n0.000000 0.000000 4.136333\nRb Li Mg O\n1 1 14 15\ndirect\n0.944128 0.500000 0.000000 Rb\n0.971449 0.000000 0.000000 Li\n0.541406 0.000000 0.000000 Mg\n0.489022 0.500000 0.000000 Mg\n0.003420 0.251300 0.500000 Mg\n0.003420 0.748700 0.500000 Mg\n0.472487 0.229554 0.500000 Mg\n0.472487 0.770446 0.500000 Mg\n0.173115 0.000000 0.500000 Mg\n0.263672 0.500000 0.500000 Mg\n0.773530 0.000000 0.500000 Mg\n0.695304 0.500000 0.500000 Mg\n0.243288 0.269003 0.000000 Mg\n0.243288 0.730997 0.000000 Mg\n0.717682 0.252117 0.000000 Mg\n0.717682 0.747883 0.000000 Mg\n0.290514 0.500000 0.000000 O\n0.744074 0.000000 0.000000 O\n0.687679 0.500000 0.000000 O\n0.272463 0.212344 0.500000 O\n0.272463 0.787656 0.500000 O\n0.777251 0.269898 0.500000 O\n0.777251 0.730102 0.500000 O\n0.977574 0.000000 0.500000 O\n0.072101 0.500000 0.500000 O\n0.542537 0.000000 0.500000 O\n0.486760 0.500000 0.500000 O\n0.059991 0.206494 0.000000 O\n0.059991 0.793506 0.000000 O\n0.501985 0.238407 0.000000 O\n0.501985 0.761593 0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mg",
"O"
],
"chemical_system": "Li-Mg-O-Rb",
"density": 3.2186353606458566,
"density_atomic": 0.0893269374234214,
"volume": 347.03977203490064,
"volume_molar": 6.741685021008011,
"formula_full": "Rb1 Li1 Mg14 O15",
"formula_reduced": "RbLiMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -182.64835744,
"energy_per_atom": -5.891882498064517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.34335744,
"band_gap": 2.0801000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.314000Z",
"spacegroup": 25
},
{
"id": "mp-675767",
"created_at": "2022-09-04T14:40:37.630548Z",
"structure_string": "La4 Yb2 S8\n1.0\n-4.329477 4.329477 4.357195\n4.329477 -4.329477 4.357195\n4.329477 4.329477 -4.357195\nLa Yb S\n4 2 8\ndirect\n0.375000 0.994170 0.119170 La\n0.744170 0.625000 0.619170 La\n0.875000 0.255830 0.880830 La\n0.005830 0.125000 0.380830 La\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.624556 0.872007 0.392196 S\n0.270188 0.377993 0.252549 S\n0.479811 0.232360 0.607804 S\n0.767640 0.375444 0.247451 S\n0.622007 0.874556 0.892196 S\n0.127993 0.520188 0.752549 S\n0.982360 0.729811 0.107804 S\n0.125444 0.017640 0.747451 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"La",
"Yb",
"S"
],
"chemical_system": "La-S-Yb",
"density": 5.88712152482299,
"density_atomic": 0.04285388246019527,
"volume": 326.6915200274764,
"volume_molar": 14.05273084788444,
"formula_full": "La4 Yb2 S8",
"formula_reduced": "La2YbS4",
"formula_anonymous": "AB2C4",
"energy": -90.76325961,
"energy_per_atom": -6.483089972142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.73925961,
"band_gap": 2.1295,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.367000Z",
"spacegroup": 122
},
{
"id": "mp-757147",
"created_at": "2022-09-04T14:40:37.633664Z",
"structure_string": "Na4 Fe2 O6\n1.0\n6.295551 -0.001203 -0.001965\n-0.002091 6.319917 0.000463\n3.145133 -0.000259 4.984636\nNa Fe O\n4 2 6\ndirect\n0.249599 0.498212 0.508558 Na\n0.248546 0.998386 0.509660 Na\n0.747500 0.498117 0.511768 Na\n0.747973 0.998134 0.510285 Na\n0.154814 0.748306 0.010433 Fe\n0.841989 0.248214 0.009779 Fe\n0.998052 0.998200 0.010815 O\n0.997385 0.498650 0.010920 O\n0.900644 0.248041 0.678872 O\n0.569203 0.248049 0.339807 O\n0.097732 0.748156 0.340581 O\n0.427393 0.748132 0.680188 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.5083767194565936,
"density_atomic": 0.060494679916074594,
"volume": 198.3645506786353,
"volume_molar": 9.954827049840794,
"formula_full": "Na4 Fe2 O6",
"formula_reduced": "Na2FeO3",
"formula_anonymous": "AB2C3",
"energy": -70.70084840999999,
"energy_per_atom": -5.891737367499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.066848410000006,
"band_gap": 0.0509999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9979919,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.284000Z",
"spacegroup": 63
}
]
}