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=-decomposes_to&page=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12173",
"results": [
{
"id": "mp-1044765",
"created_at": "2022-09-04T14:40:53.163333Z",
"structure_string": "Pr2 Mn4 Zn2 O12\n1.0\n5.298374 0.000000 0.000000\n0.000000 5.439403 0.000000\n0.000000 0.000000 7.729599\nPr Mn Zn O\n2 4 2 12\ndirect\n0.010712 0.711123 0.000000 Pr\n0.510712 0.288877 0.500000 Pr\n0.999926 0.245465 0.750391 Mn\n0.999926 0.245465 0.249609 Mn\n0.499926 0.754535 0.250391 Mn\n0.499926 0.754535 0.749609 Mn\n0.485107 0.211888 0.000000 Zn\n0.985107 0.788112 0.500000 Zn\n0.076325 0.206926 0.500000 O\n0.221839 0.972886 0.802420 O\n0.221839 0.972886 0.197580 O\n0.305418 0.447160 0.192279 O\n0.305418 0.447160 0.807721 O\n0.373500 0.730101 0.500000 O\n0.576325 0.793074 0.000000 O\n0.721839 0.027114 0.697580 O\n0.721839 0.027114 0.302420 O\n0.805418 0.552840 0.692279 O\n0.805418 0.552840 0.307721 O\n0.873500 0.269899 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Pr-Zn",
"density": 6.1450415963012714,
"density_atomic": 0.0897799138564639,
"volume": 222.76697694291735,
"volume_molar": 6.707670459149614,
"formula_full": "Pr2 Mn4 Zn2 O12",
"formula_reduced": "PrMn2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -154.14678682,
"energy_per_atom": -7.707339340999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.23078682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.537000Z",
"spacegroup": 31
},
{
"id": "mp-1104426",
"created_at": "2022-09-04T14:40:53.165402Z",
"structure_string": "Nd3 Ga10 Ni1\n1.0\n4.256990 0.000000 0.000000\n0.000000 4.284775 0.000000\n0.000000 0.000000 15.387498\nNd Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.245420 Nd\n0.000000 0.000000 0.754580 Nd\n0.500000 0.500000 0.184569 Ga\n0.500000 0.500000 0.815431 Ga\n0.500000 0.500000 0.341577 Ga\n0.500000 0.500000 0.658423 Ga\n0.500000 0.000000 0.420356 Ga\n0.500000 0.000000 0.579644 Ga\n0.500000 0.000000 0.084637 Ga\n0.500000 0.000000 0.915363 Ga\n0.000000 0.500000 0.084093 Ga\n0.000000 0.500000 0.915907 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Ni"
],
"chemical_system": "Ga-Nd-Ni",
"density": 7.032410473540114,
"density_atomic": 0.04988033651953972,
"volume": 280.6717231050707,
"volume_molar": 12.073175884932002,
"formula_full": "Nd3 Ga10 Ni1",
"formula_reduced": "Nd3Ga10Ni",
"formula_anonymous": "AB3C10",
"energy": -58.08466727,
"energy_per_atom": -4.148904805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.08466727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0222305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.207000Z",
"spacegroup": 47
},
{
"id": "mp-778984",
"created_at": "2022-09-04T14:40:53.170631Z",
"structure_string": "Ti34 N12 O48\n1.0\n10.399984 0.000000 0.000000\n-0.989609 10.665757 0.000000\n-1.407747 -3.559043 10.033031\nTi N O\n34 12 48\ndirect\n0.646679 0.570029 0.071707 Ti\n0.459655 0.644768 0.571184 Ti\n0.454941 0.515949 0.250984 Ti\n0.145065 0.571932 0.073217 Ti\n0.540345 0.355232 0.428816 Ti\n0.958712 0.519967 0.250849 Ti\n0.545059 0.484051 0.749016 Ti\n0.789857 0.305424 0.554813 Ti\n0.968427 0.649475 0.576989 Ti\n0.480627 0.235239 0.070168 Ti\n0.031573 0.350525 0.423011 Ti\n0.353321 0.429971 0.928293 Ti\n0.976314 0.234031 0.076781 Ti\n0.041288 0.480033 0.749151 Ti\n0.292492 0.311988 0.570756 Ti\n0.287622 0.183541 0.248881 Ti\n0.813735 0.909798 0.077415 Ti\n0.687711 0.101545 0.943369 Ti\n0.854935 0.428068 0.926783 Ti\n0.371112 0.022385 0.425597 Ti\n0.312289 0.898455 0.056631 Ti\n0.628888 0.977615 0.574403 Ti\n0.376874 0.149782 0.749796 Ti\n0.623126 0.850218 0.250204 Ti\n0.707508 0.688012 0.429244 Ti\n0.186265 0.090202 0.922585 Ti\n0.712378 0.816459 0.751119 Ti\n0.871604 0.024835 0.422948 Ti\n0.878194 0.146814 0.749932 Ti\n0.128396 0.975165 0.577052 Ti\n0.121806 0.853186 0.250068 Ti\n0.519373 0.764761 0.929832 Ti\n0.210143 0.694576 0.445187 Ti\n0.023686 0.765969 0.923219 Ti\n0.600816 0.659625 0.250204 N\n0.101051 0.660225 0.249264 N\n0.429742 0.327035 0.249730 N\n0.399184 0.340375 0.749796 N\n0.947980 0.337264 0.250419 N\n0.768635 0.979189 0.250335 N\n0.898949 0.339775 0.750736 N\n0.735621 0.007263 0.750626 N\n0.264379 0.992737 0.249374 N\n0.231365 0.020811 0.749665 N\n0.570258 0.672965 0.750270 N\n0.052020 0.662736 0.749581 N\n0.809590 0.523880 0.118843 O\n0.353511 0.609076 0.377109 O\n0.520776 0.418155 0.064090 O\n0.309408 0.522777 0.117494 O\n0.584118 0.540746 0.434545 O\n0.415882 0.459254 0.565455 O\n0.851335 0.608562 0.379308 O\n0.684490 0.282237 0.390297 O\n0.690592 0.477223 0.882506 O\n0.646489 0.390924 0.622891 O\n0.479224 0.581845 0.935910 O\n0.081702 0.544345 0.438161 O\n0.019348 0.419019 0.063274 O\n0.637836 0.189287 0.109273 O\n0.813387 0.249732 0.936746 O\n0.751307 0.125535 0.564198 O\n0.415706 0.207341 0.435074 O\n0.352644 0.082960 0.062316 O\n0.918298 0.455655 0.561839 O\n0.143470 0.192545 0.120742 O\n0.190410 0.476120 0.881157 O\n0.980652 0.580981 0.936726 O\n0.186427 0.276802 0.382626 O\n0.148665 0.391438 0.620692 O\n0.522066 0.141827 0.877318 O\n0.252146 0.125245 0.562115 O\n0.312508 0.250483 0.935009 O\n0.479889 0.054846 0.618002 O\n0.747854 0.874755 0.437885 O\n0.687492 0.749517 0.064991 O\n0.520111 0.945154 0.381998 O\n0.477934 0.858173 0.122682 O\n0.861436 0.076174 0.050987 O\n0.927152 0.208424 0.449678 O\n0.647356 0.917040 0.937684 O\n0.248693 0.874465 0.435802 O\n0.021159 0.947151 0.379771 O\n0.024463 0.145041 0.880849 O\n0.813573 0.723198 0.617374 O\n0.584294 0.792659 0.564926 O\n0.975537 0.854959 0.119151 O\n0.186613 0.750268 0.063254 O\n0.978841 0.052849 0.620229 O\n0.138564 0.923826 0.949013 O\n0.315510 0.717763 0.609703 O\n0.362164 0.810713 0.890727 O\n0.072848 0.791576 0.550322 O\n0.856530 0.807455 0.879258 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.8249954577692837,
"density_atomic": 0.08446394142414855,
"volume": 1112.9009422845268,
"volume_molar": 7.129836304653251,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -893.08014358,
"energy_per_atom": -9.500852591276596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.7721435799999,
"band_gap": 0.0859999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.399000Z",
"spacegroup": 2
},
{
"id": "mp-760212",
"created_at": "2022-09-04T14:40:53.175880Z",
"structure_string": "Li12 Ti8 V12 O48\n1.0\n9.278911 0.000000 0.000000\n0.000000 8.795170 0.000000\n0.000000 8.569762 12.608361\nLi Ti V O\n12 8 12 48\ndirect\n0.912871 0.366879 0.702069 Li\n0.485036 0.720107 0.348069 Li\n0.226265 0.000320 0.184097 Li\n0.726265 0.999680 0.315903 Li\n0.412871 0.633121 0.797931 Li\n0.985036 0.279893 0.151931 Li\n0.014964 0.720107 0.848069 Li\n0.587129 0.366879 0.202069 Li\n0.273735 0.000320 0.684097 Li\n0.773735 0.999680 0.815903 Li\n0.514964 0.279893 0.651931 Li\n0.087129 0.633121 0.297931 Li\n0.980064 0.368657 0.886606 Ti\n0.480064 0.631343 0.613394 Ti\n0.024937 0.869173 0.388765 Ti\n0.524937 0.130827 0.111235 Ti\n0.475063 0.869173 0.888765 Ti\n0.975063 0.130827 0.611235 Ti\n0.519936 0.368657 0.386606 Ti\n0.019936 0.631343 0.113394 Ti\n0.756356 0.537614 0.490490 V\n0.621524 0.268714 0.848027 V\n0.885308 0.973662 0.139308 V\n0.121524 0.731286 0.651973 V\n0.385308 0.026338 0.360692 V\n0.256356 0.462386 0.009510 V\n0.743644 0.537614 0.990490 V\n0.614692 0.973662 0.639308 V\n0.878476 0.268714 0.348027 V\n0.114692 0.026338 0.860692 V\n0.378476 0.731286 0.151973 V\n0.243644 0.462386 0.509510 V\n0.113539 0.632730 0.425627 O\n0.106832 0.166232 0.906674 O\n0.349732 0.455798 0.610461 O\n0.425589 0.881707 0.195712 O\n0.632017 0.510060 0.592585 O\n0.814162 0.272520 0.845358 O\n0.573651 0.164215 0.986531 O\n0.014678 0.891613 0.239258 O\n0.716270 0.988333 0.185483 O\n0.837636 0.768226 0.421302 O\n0.516806 0.477260 0.766111 O\n0.016806 0.522740 0.733889 O\n0.943319 0.200537 0.046224 O\n0.443319 0.799463 0.453776 O\n0.337636 0.231774 0.078698 O\n0.216270 0.011667 0.314517 O\n0.073651 0.835785 0.513469 O\n0.514678 0.108387 0.260742 O\n0.314162 0.727480 0.654642 O\n0.132017 0.489940 0.907415 O\n0.849732 0.544202 0.889539 O\n0.606832 0.833768 0.593326 O\n0.925589 0.118293 0.304288 O\n0.613539 0.367270 0.074373 O\n0.386461 0.632730 0.925627 O\n0.074411 0.881707 0.695712 O\n0.393168 0.166232 0.406674 O\n0.150268 0.455798 0.110461 O\n0.867983 0.510060 0.092585 O\n0.685838 0.272520 0.345358 O\n0.485322 0.891613 0.739258 O\n0.926349 0.164215 0.486531 O\n0.783730 0.988333 0.685483 O\n0.662364 0.768226 0.921302 O\n0.556681 0.200537 0.546224 O\n0.056681 0.799463 0.953776 O\n0.983194 0.477260 0.266112 O\n0.483194 0.522740 0.233889 O\n0.162364 0.231774 0.578698 O\n0.283730 0.011667 0.814517 O\n0.985322 0.108387 0.760742 O\n0.426349 0.835785 0.013469 O\n0.185838 0.727480 0.154642 O\n0.367983 0.489940 0.407415 O\n0.574411 0.118293 0.804288 O\n0.650268 0.544202 0.389539 O\n0.893168 0.833768 0.093326 O\n0.886461 0.367270 0.574373 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 2.978259979758194,
"density_atomic": 0.07774815729517974,
"volume": 1028.9632935771183,
"volume_molar": 7.745702238493264,
"formula_full": "Li12 Ti8 V12 O48",
"formula_reduced": "Li3Ti2V3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -649.6301547400001,
"energy_per_atom": -8.12037693425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.25415474,
"band_gap": 0.9330999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9482291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.563000Z",
"spacegroup": 14
},
{
"id": "mp-4410",
"created_at": "2022-09-04T14:40:53.178642Z",
"structure_string": "Yb1 Al4 Mo2\n1.0\n-3.385173 3.385173 2.670661\n3.385173 -3.385173 2.670661\n3.385173 3.385173 -2.670661\nYb Al Mo\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.304432 0.304432 0.608863 Al\n0.695568 0.304432 0.000000 Al\n0.304432 0.695568 0.000000 Al\n0.695568 0.695568 0.391137 Al\n0.250000 0.750000 0.500000 Mo\n0.750000 0.250000 0.500000 Mo\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Mo"
],
"chemical_system": "Al-Mo-Yb",
"density": 6.413992775941287,
"density_atomic": 0.05718176385486729,
"volume": 122.41665048610008,
"volume_molar": 10.53157572278596,
"formula_full": "Yb1 Al4 Mo2",
"formula_reduced": "Yb(Al2Mo)2",
"formula_anonymous": "AB2C4",
"energy": -40.1708721,
"energy_per_atom": -5.738696014285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.1708721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.280000Z",
"spacegroup": 139
},
{
"id": "mp-772819",
"created_at": "2022-09-04T14:40:53.189682Z",
"structure_string": "K6 Cu2 P2 C2 O14\n1.0\n7.289833 0.000000 0.000000\n0.000000 5.524699 0.000000\n0.000000 0.134307 9.539665\nK Cu P C O\n6 2 2 2 14\ndirect\n0.750000 0.241178 0.921786 K\n0.984475 0.748682 0.720224 K\n0.515525 0.748682 0.720224 K\n0.484475 0.251318 0.279776 K\n0.015525 0.251318 0.279776 K\n0.250000 0.758822 0.078214 K\n0.250000 0.234049 0.640852 Cu\n0.750000 0.765951 0.359148 Cu\n0.750000 0.287803 0.574994 P\n0.250000 0.712197 0.425006 P\n0.250000 0.267386 0.909016 C\n0.750000 0.732614 0.090984 C\n0.750000 0.753316 0.955947 O\n0.250000 0.073569 0.830562 O\n0.250000 0.474912 0.845093 O\n0.922323 0.250129 0.669574 O\n0.577677 0.250129 0.669574 O\n0.750000 0.560355 0.522282 O\n0.250000 0.882184 0.552757 O\n0.750000 0.117816 0.447243 O\n0.250000 0.439645 0.477718 O\n0.422323 0.749871 0.330426 O\n0.077677 0.749871 0.330426 O\n0.750000 0.525088 0.154907 O\n0.750000 0.926431 0.169438 O\n0.250000 0.246684 0.044053 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-K-O-P",
"density": 2.9028716116007987,
"density_atomic": 0.0676727808389338,
"volume": 384.2017377988636,
"volume_molar": 8.898911327928342,
"formula_full": "K6 Cu2 P2 C2 O14",
"formula_reduced": "K3CuPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -169.00569165,
"energy_per_atom": -6.500218909615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.38769165,
"band_gap": 0.2125999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0057337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.449000Z",
"spacegroup": 11
},
{
"id": "mp-1189272",
"created_at": "2022-09-04T14:40:53.176271Z",
"structure_string": "Cs4 Al4 Te12\n1.0\n14.135815 0.000000 0.000000\n0.000000 7.308163 0.000000\n0.000000 2.057246 8.038432\nCs Al Te\n4 4 12\ndirect\n0.580031 0.789992 0.744538 Cs\n0.080031 0.710008 0.255462 Cs\n0.419969 0.210008 0.255462 Cs\n0.919969 0.289992 0.744538 Cs\n0.726891 0.848853 0.179198 Al\n0.226891 0.651147 0.820802 Al\n0.273109 0.151147 0.820802 Al\n0.773109 0.348853 0.179198 Al\n0.679374 0.352083 0.455614 Te\n0.179374 0.147917 0.544386 Te\n0.320626 0.647917 0.544386 Te\n0.820626 0.852083 0.455614 Te\n0.830992 0.676400 0.995762 Te\n0.330992 0.823600 0.004238 Te\n0.169008 0.323600 0.004238 Te\n0.669008 0.176400 0.995762 Te\n0.570819 0.655309 0.281239 Te\n0.070819 0.844691 0.718761 Te\n0.429181 0.344691 0.718761 Te\n0.929181 0.155309 0.281239 Te\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Al",
"Te"
],
"chemical_system": "Al-Cs-Te",
"density": 4.3406830867916915,
"density_atomic": 0.0240840530635904,
"volume": 830.4250097437064,
"volume_molar": 25.00468149650486,
"formula_full": "Cs4 Al4 Te12",
"formula_reduced": "CsAlTe3",
"formula_anonymous": "ABC3",
"energy": -74.44539121,
"energy_per_atom": -3.7222695605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.38139121,
"band_gap": 1.3209,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.702000Z",
"spacegroup": 14
},
{
"id": "mp-1216058",
"created_at": "2022-09-04T14:40:53.192487Z",
"structure_string": "Y2 Te1 S2\n1.0\n-2.115523 2.676915 6.778006\n2.115523 -2.676915 6.778006\n2.115523 2.676915 -6.778006\nY Te S\n2 1 2\ndirect\n0.834841 0.334841 0.500000 Y\n0.165159 0.665159 0.500000 Y\n0.000000 0.000000 0.000000 Te\n0.705526 0.705526 0.000000 S\n0.294474 0.294474 0.000000 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"Te",
"S"
],
"chemical_system": "S-Te-Y",
"density": 3.99666987431082,
"density_atomic": 0.03256534859620555,
"volume": 153.5374321336941,
"volume_molar": 18.49248056476106,
"formula_full": "Y2 Te1 S2",
"formula_reduced": "Y2TeS2",
"formula_anonymous": "AB2C2",
"energy": -35.09855594,
"energy_per_atom": -7.019711188,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.67055594,
"band_gap": 1.8652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.722000Z",
"spacegroup": 71
},
{
"id": "mp-1196324",
"created_at": "2022-09-04T14:40:53.192918Z",
"structure_string": "Ag8 S8 O32\n1.0\n0.472748 0.000000 -9.707101\n-5.165327 -7.116993 5.030980\n-5.165327 7.116993 5.030980\nAg S O\n8 8 32\ndirect\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.499776 0.292833 0.764471 S\n0.000224 0.235529 0.707167 S\n0.500224 0.707167 0.235529 S\n0.999776 0.764471 0.292833 S\n0.997097 0.254209 0.204030 S\n0.502903 0.795970 0.745791 S\n0.002903 0.745791 0.795970 S\n0.497097 0.204030 0.254209 S\n0.524493 0.706510 0.101018 O\n0.975507 0.898982 0.293490 O\n0.475507 0.293490 0.898982 O\n0.024493 0.101018 0.706510 O\n0.174124 0.375721 0.868389 O\n0.325876 0.131611 0.624279 O\n0.825876 0.624279 0.131611 O\n0.674124 0.868389 0.375721 O\n0.821421 0.179400 0.702166 O\n0.678579 0.297834 0.820600 O\n0.178579 0.820600 0.297834 O\n0.321421 0.702166 0.179400 O\n0.982417 0.282474 0.562031 O\n0.517583 0.437969 0.717526 O\n0.017583 0.717526 0.437969 O\n0.482417 0.562031 0.282474 O\n0.500003 0.804090 0.596318 O\n0.999997 0.403682 0.195910 O\n0.499997 0.195910 0.403682 O\n0.000003 0.596318 0.804090 O\n0.679822 0.803419 0.878980 O\n0.820178 0.121020 0.196581 O\n0.320178 0.196581 0.121020 O\n0.179822 0.878980 0.803419 O\n0.324074 0.631659 0.705779 O\n0.175926 0.294221 0.368341 O\n0.675926 0.368341 0.294221 O\n0.824074 0.705779 0.631659 O\n0.508444 0.936130 0.798544 O\n0.991556 0.201456 0.063870 O\n0.491556 0.063870 0.201456 O\n0.008444 0.798544 0.936130 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Ag",
"S",
"O"
],
"chemical_system": "Ag-O-S",
"density": 3.9848610798324056,
"density_atomic": 0.07060452174979748,
"volume": 679.8431433343387,
"volume_molar": 8.529398133083841,
"formula_full": "Ag8 S8 O32",
"formula_reduced": "AgSO4",
"formula_anonymous": "ABC4",
"energy": -279.96696011,
"energy_per_atom": -5.832645002291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.98296011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.762000Z",
"spacegroup": 15
},
{
"id": "mp-1213432",
"created_at": "2022-09-04T14:40:53.201982Z",
"structure_string": "Dy6 N8 O33\n1.0\n9.393060 0.000000 0.000000\n-0.102285 10.112097 0.000000\n-4.267426 -4.946345 8.090195\nDy N O\n6 8 33\ndirect\n0.160386 0.310633 0.393130 Dy\n0.839614 0.689367 0.606870 Dy\n0.189425 0.593239 0.803570 Dy\n0.810575 0.406761 0.196430 Dy\n0.838938 0.297799 0.482750 Dy\n0.161062 0.702201 0.517250 Dy\n0.649978 0.856611 0.144614 N\n0.350022 0.143389 0.855386 N\n0.414629 0.205663 0.321199 N\n0.585371 0.794337 0.678801 N\n0.167419 0.857479 0.341547 N\n0.832581 0.142521 0.658453 N\n0.321257 0.551944 0.081446 N\n0.678743 0.448056 0.918554 N\n0.117713 0.340002 0.605256 O\n0.882287 0.659998 0.394744 O\n0.535519 0.176364 0.300494 O\n0.464481 0.823636 0.699506 O\n0.383519 0.517870 0.187307 O\n0.616481 0.482130 0.812693 O\n0.642192 0.894408 0.274342 O\n0.357808 0.105592 0.725658 O\n0.890159 0.228001 0.266077 O\n0.109841 0.771999 0.733923 O\n0.076937 0.464769 0.294361 O\n0.923063 0.535231 0.705639 O\n0.392451 0.194706 0.429205 O\n0.607549 0.805294 0.570795 O\n0.169077 0.535223 0.005383 O\n0.830923 0.464777 0.994617 O\n0.285196 0.549805 0.621513 O\n0.714804 0.450195 0.378487 O\n0.780862 0.839093 0.141389 O\n0.219138 0.160907 0.858611 O\n0.691152 0.751279 0.765496 O\n0.308848 0.248721 0.234504 O\n0.000000 0.500000 0.500000 O\n0.529415 0.838237 0.019163 O\n0.470585 0.161763 0.980837 O\n0.081112 0.888246 0.416075 O\n0.918888 0.111754 0.583925 O\n0.159093 0.907190 0.251364 O\n0.840907 0.092810 0.748636 O\n0.406614 0.605964 0.038081 O\n0.593386 0.394036 0.961919 O\n0.261845 0.772125 0.365973 O\n0.738155 0.227875 0.634027 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Dy",
"N",
"O"
],
"chemical_system": "Dy-N-O",
"density": 3.489983713334309,
"density_atomic": 0.061163248683481414,
"volume": 768.4353106098739,
"volume_molar": 9.84601192648294,
"formula_full": "Dy6 N8 O33",
"formula_reduced": "Dy6N8O33",
"formula_anonymous": "A6B8C33",
"energy": -332.85183206,
"energy_per_atom": -7.081953873617021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.18083206,
"band_gap": 0.0169000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.270000Z",
"spacegroup": 2
},
{
"id": "mp-1026730",
"created_at": "2022-09-04T14:40:53.213342Z",
"structure_string": "La1 Mg14 Bi1\n1.0\n6.541172 -0.000000 0.000000\n-3.270586 5.664821 -0.000000\n0.000000 0.000000 10.753981\nLa Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 La\n0.177437 0.838718 0.125000 Mg\n0.161639 0.830819 0.625000 Mg\n0.661282 0.322563 0.125000 Mg\n0.669181 0.338361 0.625000 Mg\n0.661282 0.838718 0.125000 Mg\n0.669181 0.830819 0.625000 Mg\n0.335186 0.164814 0.377087 Mg\n0.335186 0.164814 0.872913 Mg\n0.335186 0.670372 0.377087 Mg\n0.335186 0.670372 0.872913 Mg\n0.829628 0.164814 0.377087 Mg\n0.829628 0.164814 0.872913 Mg\n0.833333 0.666667 0.365975 Mg\n0.833333 0.666667 0.884025 Mg\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Bi"
],
"chemical_system": "Bi-La-Mg",
"density": 2.867641725939827,
"density_atomic": 0.04015216408184243,
"volume": 398.4841257220181,
"volume_molar": 14.998296848272062,
"formula_full": "La1 Mg14 Bi1",
"formula_reduced": "LaMg14Bi",
"formula_anonymous": "ABC14",
"energy": -31.22879242,
"energy_per_atom": -1.95179952625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.22879242,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1233377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.310000Z",
"spacegroup": 187
},
{
"id": "mp-1176737",
"created_at": "2022-09-04T14:40:53.213937Z",
"structure_string": "Li4 Fe8 O4 F20\n1.0\n3.342902 -3.343142 0.000000\n3.342902 3.343142 0.000000\n0.000000 0.000000 18.443497\nLi Fe O F\n4 8 4 20\ndirect\n0.009636 0.985352 0.750000 Li\n0.985352 0.009636 0.250000 Li\n0.487974 0.487974 0.500000 Li\n0.487974 0.487974 0.000000 Li\n0.015408 0.008303 0.420365 Fe\n0.008303 0.015408 0.579635 Fe\n0.008303 0.015408 0.920365 Fe\n0.015408 0.008303 0.079635 Fe\n0.514937 0.491299 0.170356 Fe\n0.491299 0.514937 0.670356 Fe\n0.514937 0.491299 0.329644 Fe\n0.491299 0.514937 0.829644 Fe\n0.186305 0.186305 0.500000 O\n0.186305 0.186305 0.000000 O\n0.688538 0.315994 0.250000 O\n0.315994 0.688538 0.750000 O\n0.197708 0.202790 0.336112 F\n0.202790 0.197708 0.663888 F\n0.202790 0.197708 0.836112 F\n0.197708 0.202790 0.163888 F\n0.694916 0.299995 0.589065 F\n0.697598 0.297039 0.086105 F\n0.694916 0.299995 0.910935 F\n0.697598 0.297039 0.413895 F\n0.702466 0.300903 0.750000 F\n0.300903 0.702466 0.250000 F\n0.297039 0.697598 0.586105 F\n0.299995 0.694916 0.410935 F\n0.297039 0.697598 0.913895 F\n0.299995 0.694916 0.089065 F\n0.805164 0.799858 0.660963 F\n0.799858 0.805164 0.339037 F\n0.805164 0.799858 0.839037 F\n0.799858 0.805164 0.160963 F\n0.799259 0.799259 0.500000 F\n0.799259 0.799259 0.000000 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.6997436810689646,
"density_atomic": 0.0873274476300072,
"volume": 412.24152287750803,
"volume_molar": 6.896045771903093,
"formula_full": "Li4 Fe8 O4 F20",
"formula_reduced": "LiFe2OF5",
"formula_anonymous": "ABC2D5",
"energy": -225.17382917000003,
"energy_per_atom": -6.254828588055556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.13782917000003,
"band_gap": 2.3924000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.749000Z",
"spacegroup": 40
}
]
}