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&page=47",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=45",
"results": [
{
"id": "mp-865147",
"created_at": "2022-09-04T14:43:54.403380Z",
"structure_string": "Be2 Cu1 Ru1\n1.0\n0.000000 2.729949 2.729949\n2.729949 0.000000 2.729949\n2.729949 2.729949 0.000000\nBe Cu Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Cu",
"Ru"
],
"chemical_system": "Be-Cu-Ru",
"density": 7.453362852238523,
"density_atomic": 0.09830291456722422,
"volume": 40.69055345520411,
"volume_molar": 6.126106012738588,
"formula_full": "Be2 Cu1 Ru1",
"formula_reduced": "Be2CuRu",
"formula_anonymous": "ABC2",
"energy": -21.84533658,
"energy_per_atom": -5.461334145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.84533658,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.112000Z",
"spacegroup": 225
},
{
"id": "mp-1217779",
"created_at": "2022-09-04T14:43:54.414321Z",
"structure_string": "Ta4 Bi2 O12 F2\n1.0\n-3.681698 3.785120 5.255517\n3.681698 -3.785120 5.255517\n3.681698 3.785120 -5.255517\nTa Bi O F\n4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.197311 0.947311 0.250000 O\n0.574369 0.324369 0.250000 O\n0.184596 0.917973 0.861404 O\n0.556570 0.323192 0.638596 O\n0.556570 0.917973 0.233378 O\n0.184596 0.323192 0.266622 O\n0.802689 0.052689 0.750000 O\n0.425631 0.675631 0.750000 O\n0.815404 0.082027 0.138596 O\n0.443430 0.676808 0.361404 O\n0.443430 0.082027 0.766622 O\n0.815404 0.676808 0.733378 O\n0.866605 0.616605 0.250000 F\n0.133395 0.383395 0.750000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"O",
"F"
],
"chemical_system": "Bi-F-O-Ta",
"density": 7.775319779989473,
"density_atomic": 0.06826950359121171,
"volume": 292.9565757465766,
"volume_molar": 8.821128678567433,
"formula_full": "Ta4 Bi2 O12 F2",
"formula_reduced": "Ta2BiO6F",
"formula_anonymous": "ABC2D6",
"energy": -177.61647045,
"energy_per_atom": -8.8808235225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.44847045,
"band_gap": 2.3652,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.858000Z",
"spacegroup": 74
},
{
"id": "mp-1033949",
"created_at": "2022-09-04T14:43:54.569713Z",
"structure_string": "Mg14 Nb1 Cr1 O16\n1.0\n8.650298 0.000000 0.000000\n0.000000 8.650298 0.000000\n0.000000 0.000000 4.296761\nMg Nb Cr O\n14 1 1 16\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.256781 0.500000 Mg\n0.000000 0.743219 0.500000 Mg\n0.500000 0.249234 0.500000 Mg\n0.500000 0.750766 0.500000 Mg\n0.256781 -0.000000 0.500000 Mg\n0.249234 0.500000 0.500000 Mg\n0.743219 -0.000000 0.500000 Mg\n0.750766 0.500000 0.500000 Mg\n0.253201 0.253201 0.000000 Mg\n0.253201 0.746799 0.000000 Mg\n0.746799 0.253201 -0.000000 Mg\n0.746799 0.746799 -0.000000 Mg\n0.000000 -0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Cr\n0.258354 -0.000000 0.000000 O\n0.238755 0.500000 0.000000 O\n0.741646 -0.000000 0.000000 O\n0.761245 0.500000 -0.000000 O\n0.249358 0.249358 0.500000 O\n0.249358 0.750642 0.500000 O\n0.750642 0.249358 0.500000 O\n0.750642 0.750642 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.258354 -0.000000 O\n0.000000 0.741646 0.000000 O\n0.500000 0.238755 0.000000 O\n0.500000 0.761245 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Nb-O",
"density": 3.8278897617092453,
"density_atomic": 0.09952831298509604,
"volume": 321.5165518257289,
"volume_molar": 6.05068103676367,
"formula_full": "Mg14 Nb1 Cr1 O16",
"formula_reduced": "Mg14NbCrO16",
"formula_anonymous": "ABC14D16",
"energy": -211.42703242,
"energy_per_atom": -6.607094763125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.43603242,
"band_gap": 0.9689999999999994,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.9999822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.602000Z",
"spacegroup": 123
},
{
"id": "mp-995230",
"created_at": "2022-09-04T14:43:54.652993Z",
"structure_string": "Cs4 Si2 H4 O8\n1.0\n-6.017500 0.000000 0.000000\n-0.394061 -6.251514 0.000000\n2.860285 1.884413 8.156371\nCs Si H O\n4 2 4 8\ndirect\n0.412248 0.848693 0.292541 Cs\n0.587752 0.151307 0.707459 Cs\n0.239006 0.262919 0.027248 Cs\n0.760994 0.737081 0.972752 Cs\n0.873993 0.344826 0.284377 Si\n0.126007 0.655174 0.715623 Si\n0.700241 0.495308 0.468285 H\n0.299759 0.504692 0.531715 H\n0.051182 0.302818 0.589616 H\n0.948818 0.697182 0.410384 H\n0.647746 0.378321 0.366599 O\n0.352254 0.621679 0.633401 O\n0.940944 0.612245 0.296167 O\n0.059056 0.387755 0.703833 O\n0.097986 0.237663 0.400388 O\n0.902014 0.762337 0.599612 O\n0.768488 0.226163 0.092436 O\n0.231512 0.773837 0.907564 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Si",
"H",
"O"
],
"chemical_system": "Cs-H-O-Si",
"density": 3.895602067042094,
"density_atomic": 0.05866434502375704,
"volume": 306.83032415533864,
"volume_molar": 10.265418897221542,
"formula_full": "Cs4 Si2 H4 O8",
"formula_reduced": "Cs2Si(HO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -105.9978237,
"energy_per_atom": -5.8887679833333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.5018237,
"band_gap": 3.8832,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001307,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.659000Z",
"spacegroup": 2
},
{
"id": "mp-558247",
"created_at": "2022-09-04T14:43:54.165811Z",
"structure_string": "Mo16 O44\n1.0\n5.599162 0.000000 0.000000\n0.000000 6.896050 0.000000\n0.000000 1.710167 25.149625\nMo O\n16 44\ndirect\n0.221655 0.683251 0.044718 Mo\n0.231855 0.339643 0.279692 Mo\n0.728870 0.998046 0.336477 Mo\n0.278345 0.683251 0.544718 Mo\n0.268145 0.339643 0.779692 Mo\n0.778345 0.316749 0.955282 Mo\n0.228870 0.001954 0.163523 Mo\n0.236114 0.661592 0.398878 Mo\n0.263886 0.661592 0.898878 Mo\n0.721655 0.316749 0.455282 Mo\n0.763886 0.338408 0.601122 Mo\n0.771130 0.998046 0.836477 Mo\n0.271130 0.001954 0.663523 Mo\n0.768145 0.660357 0.720308 Mo\n0.736114 0.338408 0.101122 Mo\n0.731855 0.660357 0.220308 Mo\n0.003235 0.205759 0.118797 O\n0.532377 0.860938 0.682099 O\n0.236251 0.167326 0.215898 O\n0.455244 0.516084 0.061847 O\n0.765134 0.117833 0.913208 O\n0.059168 0.438601 0.944725 O\n0.503235 0.794241 0.381203 O\n0.509100 0.170098 0.122886 O\n0.244757 0.771978 0.475834 O\n0.763749 0.832674 0.784102 O\n0.265134 0.882167 0.586792 O\n0.467623 0.139062 0.317901 O\n0.996765 0.794241 0.881203 O\n0.940832 0.561399 0.055275 O\n0.032377 0.139062 0.817901 O\n0.559168 0.561399 0.555275 O\n0.736251 0.832674 0.284102 O\n0.499235 0.507127 0.744779 O\n0.956646 0.166907 0.313268 O\n0.000765 0.507127 0.244779 O\n0.726129 0.501939 0.153386 O\n0.544756 0.483916 0.938153 O\n0.234866 0.882167 0.086792 O\n0.734866 0.117833 0.413208 O\n0.496765 0.205759 0.618797 O\n0.456646 0.833093 0.186732 O\n0.009100 0.829902 0.377114 O\n0.990900 0.170098 0.622886 O\n0.755243 0.228022 0.524166 O\n0.999235 0.492873 0.755221 O\n0.440832 0.438601 0.444725 O\n0.500765 0.492873 0.255221 O\n0.273871 0.498061 0.846614 O\n0.255243 0.771978 0.975834 O\n0.044756 0.516084 0.561847 O\n0.773871 0.501939 0.653386 O\n0.490900 0.829902 0.877114 O\n0.226129 0.498061 0.346614 O\n0.263749 0.167326 0.715898 O\n0.967623 0.860938 0.182099 O\n0.043354 0.833093 0.686732 O\n0.955244 0.483916 0.438153 O\n0.543354 0.166907 0.813268 O\n0.744757 0.228022 0.024166 O\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Mo",
"O"
],
"chemical_system": "Mo-O",
"density": 3.8286959637938605,
"density_atomic": 0.061786885160086055,
"volume": 971.0798633810987,
"volume_molar": 9.746632710804244,
"formula_full": "Mo16 O44",
"formula_reduced": "Mo4O11",
"formula_anonymous": "A4B11",
"energy": -507.64348836,
"energy_per_atom": -8.460724806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -426.18348836,
"band_gap": 0.0352999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9998195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.864000Z",
"spacegroup": 14
},
{
"id": "mp-1112988",
"created_at": "2022-09-04T14:43:54.181450Z",
"structure_string": "Cs2 Na1 Ga1 Cl6\n1.0\n0.000000 5.265132 5.265132\n5.265132 0.000000 5.265132\n5.265132 5.265132 0.000000\nCs Na Ga Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ga\n0.770812 0.229188 0.229188 Cl\n0.229188 0.229188 0.770812 Cl\n0.229188 0.770812 0.770812 Cl\n0.229188 0.770812 0.229188 Cl\n0.770812 0.229188 0.770812 Cl\n0.770812 0.770812 0.229188 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ga",
"Cl"
],
"chemical_system": "Cl-Cs-Ga-Na",
"density": 3.249459984611391,
"density_atomic": 0.034256438824867105,
"volume": 291.91592421862885,
"volume_molar": 17.57958785730076,
"formula_full": "Cs2 Na1 Ga1 Cl6",
"formula_reduced": "Cs2NaGaCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.07123152,
"energy_per_atom": -3.707123152,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.38723152,
"band_gap": 2.8347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.620000Z",
"spacegroup": 225
},
{
"id": "mp-1227563",
"created_at": "2022-09-04T14:43:54.226559Z",
"structure_string": "Ca16 Mg3 Sn13\n1.0\n3.023987 -8.747549 0.000000\n3.023987 8.747549 0.000000\n0.000000 0.000000 17.530422\nCa Mg Sn\n16 3 13\ndirect\n0.067624 0.433716 0.398808 Ca\n0.567156 0.932773 0.899947 Ca\n0.433716 0.067624 0.601192 Ca\n0.932773 0.567156 0.100053 Ca\n0.850338 0.649501 0.683417 Ca\n0.350254 0.148841 0.182387 Ca\n0.649501 0.850338 0.316583 Ca\n0.148841 0.350254 0.817613 Ca\n0.649501 0.850338 0.683417 Ca\n0.148841 0.350254 0.182387 Ca\n0.850338 0.649501 0.316583 Ca\n0.350254 0.148841 0.817613 Ca\n0.433716 0.067624 0.398808 Ca\n0.932773 0.567156 0.899947 Ca\n0.067624 0.433716 0.601192 Ca\n0.567156 0.932773 0.100053 Ca\n0.500212 0.500212 0.000000 Mg\n0.499440 0.499440 0.500000 Mg\n0.999714 0.999714 0.000000 Mg\n0.252087 0.252087 0.653171 Sn\n0.748993 0.748993 0.153553 Sn\n0.252087 0.252087 0.346829 Sn\n0.748993 0.748993 0.846447 Sn\n0.595485 0.902613 0.500000 Sn\n0.096878 0.402239 0.000000 Sn\n0.902613 0.595485 0.500000 Sn\n0.402239 0.096878 0.000000 Sn\n0.250117 0.749838 0.749599 Sn\n0.749838 0.250117 0.250401 Sn\n0.749838 0.250117 0.749599 Sn\n0.250117 0.749838 0.250401 Sn\n0.000944 0.000944 0.500000 Sn\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Sn"
],
"chemical_system": "Ca-Mg-Sn",
"density": 4.0417328235717935,
"density_atomic": 0.03450335353927002,
"volume": 927.4460803811193,
"volume_molar": 17.453783885516795,
"formula_full": "Ca16 Mg3 Sn13",
"formula_reduced": "Ca16Mg3Sn13",
"formula_anonymous": "A3B13C16",
"energy": -108.31573109,
"energy_per_atom": -3.3848665965625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.31573109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0295689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.214000Z",
"spacegroup": 38
},
{
"id": "mp-557660",
"created_at": "2022-09-04T14:43:54.233768Z",
"structure_string": "Rb2 V4 Cr2 O14\n1.0\n4.955671 0.000000 0.000000\n0.000000 6.850473 -1.367188\n0.000000 0.006223 8.670384\nRb V Cr O\n2 4 2 14\ndirect\n0.610447 0.750000 0.500000 Rb\n0.389553 0.250000 0.500000 Rb\n0.003387 0.124966 0.833210 V\n0.996613 0.875034 0.166790 V\n0.996613 0.624966 0.833210 V\n0.003387 0.375034 0.166790 V\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.716558 0.250000 0.000000 O\n0.283442 0.750000 0.000000 O\n0.678233 0.978406 0.201009 O\n0.678233 0.521594 0.798991 O\n0.321767 0.021594 0.798991 O\n0.321767 0.478406 0.201009 O\n0.841721 0.611396 0.110698 O\n0.158279 0.111396 0.110698 O\n0.841721 0.888604 0.889302 O\n0.158279 0.388604 0.889302 O\n0.876807 0.379773 0.342702 O\n0.123193 0.620227 0.657298 O\n0.876807 0.120227 0.657298 O\n0.123193 0.879773 0.342702 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Rb",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-O-Rb-V",
"density": 3.963569385949925,
"density_atomic": 0.0747307117487071,
"volume": 294.39034481537124,
"volume_molar": 8.058454976650461,
"formula_full": "Rb2 V4 Cr2 O14",
"formula_reduced": "RbV2CrO7",
"formula_anonymous": "ABC2D7",
"energy": -179.05210522999997,
"energy_per_atom": -8.13873205590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.63610523,
"band_gap": 1.8638,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999245,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.292000Z",
"spacegroup": 13
},
{
"id": "mp-1214868",
"created_at": "2022-09-04T14:43:54.253406Z",
"structure_string": "Al12 O16 F8\n1.0\n4.853495 0.000000 0.000000\n0.000000 8.634593 0.000000\n0.000000 0.000000 9.101263\nAl O F\n12 16 8\ndirect\n0.913552 0.581083 0.630395 Al\n0.086448 0.418917 0.369605 Al\n0.413552 0.418917 0.869605 Al\n0.086448 0.081083 0.369605 Al\n0.586448 0.581083 0.130395 Al\n0.913552 0.918917 0.630395 Al\n0.586448 0.918917 0.130395 Al\n0.413552 0.081083 0.869605 Al\n0.101581 0.750000 0.937807 Al\n0.898419 0.250000 0.062193 Al\n0.601581 0.250000 0.562193 Al\n0.398419 0.750000 0.437807 Al\n0.031153 0.750000 0.746548 O\n0.968847 0.250000 0.253452 O\n0.531153 0.250000 0.753452 O\n0.468847 0.750000 0.246548 O\n0.720613 0.750000 0.533857 O\n0.279387 0.250000 0.466143 O\n0.220613 0.250000 0.966143 O\n0.779387 0.750000 0.033857 O\n0.800338 0.086282 0.510468 O\n0.199662 0.913718 0.489532 O\n0.300338 0.913718 0.989532 O\n0.199662 0.586282 0.489532 O\n0.699662 0.086282 0.010468 O\n0.800338 0.413718 0.510468 O\n0.699662 0.413718 0.010468 O\n0.300338 0.586282 0.989532 O\n0.607134 0.552883 0.748422 F\n0.392866 0.447117 0.251578 F\n0.107134 0.447117 0.751578 F\n0.392866 0.052883 0.251578 F\n0.892866 0.552883 0.248422 F\n0.607134 0.947117 0.748422 F\n0.892866 0.947117 0.248422 F\n0.107134 0.052883 0.751578 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"O",
"F"
],
"chemical_system": "Al-F-O",
"density": 3.1857912845723173,
"density_atomic": 0.0943853038637,
"volume": 381.41531071391057,
"volume_molar": 6.380379692050848,
"formula_full": "Al12 O16 F8",
"formula_reduced": "Al3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -257.87601159,
"energy_per_atom": -7.1632225441666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.18801159000003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9994683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.851000Z",
"spacegroup": 62
},
{
"id": "mp-1209254",
"created_at": "2022-09-04T14:43:54.259419Z",
"structure_string": "Rb4 Y4 Mo8 O32\n1.0\n5.156908 0.000000 0.000000\n0.000000 8.211576 0.000000\n0.000000 0.000000 18.970420\nRb Y Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.769975 Rb\n0.000000 0.250000 0.230025 Rb\n0.500000 0.250000 0.730025 Rb\n0.500000 0.750000 0.269975 Rb\n0.000000 0.750000 0.006432 Y\n0.000000 0.250000 0.993568 Y\n0.500000 0.250000 0.493568 Y\n0.500000 0.750000 0.506432 Y\n0.023407 0.515418 0.401131 Mo\n0.976593 0.484582 0.598869 Mo\n0.476593 0.015418 0.098869 Mo\n0.976593 0.984582 0.401131 Mo\n0.523407 0.984582 0.901131 Mo\n0.023407 0.015418 0.598869 Mo\n0.523407 0.484582 0.098869 Mo\n0.476593 0.515418 0.901131 Mo\n0.096816 0.975019 0.314798 O\n0.903184 0.024981 0.685202 O\n0.403184 0.475019 0.185202 O\n0.903184 0.524981 0.314798 O\n0.596816 0.524981 0.814798 O\n0.096816 0.475019 0.685202 O\n0.596816 0.024981 0.185202 O\n0.403184 0.975019 0.814798 O\n0.267966 0.839576 0.096883 O\n0.732034 0.160424 0.903117 O\n0.232034 0.339576 0.403117 O\n0.732034 0.660424 0.096883 O\n0.767966 0.660424 0.596883 O\n0.267966 0.339576 0.903117 O\n0.767966 0.160424 0.403117 O\n0.232034 0.839576 0.596883 O\n0.247305 0.504908 0.035763 O\n0.752695 0.495092 0.964237 O\n0.252695 0.004908 0.464237 O\n0.752695 0.995092 0.035763 O\n0.747305 0.995092 0.535763 O\n0.247305 0.004908 0.964237 O\n0.747305 0.495092 0.464237 O\n0.252695 0.504908 0.535763 O\n0.240323 0.688674 0.411339 O\n0.759677 0.311326 0.588661 O\n0.259677 0.188674 0.088661 O\n0.759677 0.811326 0.411339 O\n0.740323 0.811326 0.911339 O\n0.240323 0.188674 0.588661 O\n0.740323 0.311326 0.088661 O\n0.259677 0.688674 0.911339 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Y",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb-Y",
"density": 4.086597921621011,
"density_atomic": 0.05975144202446979,
"volume": 803.327892577768,
"volume_molar": 10.078653428203081,
"formula_full": "Rb4 Y4 Mo8 O32",
"formula_reduced": "RbY(MoO4)2",
"formula_anonymous": "ABC2D8",
"energy": -396.79834224,
"energy_per_atom": -8.26663213,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.19834224,
"band_gap": 3.6192,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0254369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.026000Z",
"spacegroup": 60
},
{
"id": "mp-1226519",
"created_at": "2022-09-04T14:44:08.435465Z",
"structure_string": "Ce2 Ir2 Pt2\n1.0\n-2.687791 2.741753 3.850335\n2.687791 -2.741753 3.850335\n2.687791 2.741753 -3.850335\nCe Ir Pt\n2 2 2\ndirect\n0.123332 0.873332 0.250000 Ce\n0.876668 0.126668 0.750000 Ce\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ce",
"Ir",
"Pt"
],
"chemical_system": "Ce-Ir-Pt",
"density": 15.433018829434362,
"density_atomic": 0.05286508309821383,
"volume": 113.49646398650461,
"volume_molar": 11.391528031483357,
"formula_full": "Ce2 Ir2 Pt2",
"formula_reduced": "CeIrPt",
"formula_anonymous": "ABC",
"energy": -47.07377709,
"energy_per_atom": -7.845629515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.07377709,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0056136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.208000Z",
"spacegroup": 74
},
{
"id": "mp-1201085",
"created_at": "2022-09-04T14:43:52.466203Z",
"structure_string": "Al4 P6 O26\n1.0\n10.619563 0.000000 0.000000\n0.000000 7.488397 0.000000\n0.000000 2.472888 7.424228\nAl P O\n4 6 26\ndirect\n0.395636 0.038873 0.589228 Al\n0.895636 0.961127 0.410772 Al\n0.629773 0.405653 0.014489 Al\n0.129773 0.594347 0.985511 Al\n0.604296 0.091897 0.413076 P\n0.104296 0.908103 0.586924 P\n0.419408 0.335530 0.770480 P\n0.919408 0.664470 0.229520 P\n0.396071 0.650205 0.915683 P\n0.896071 0.349795 0.084317 P\n0.350393 0.163430 0.765239 O\n0.850393 0.836570 0.234761 O\n0.784983 0.310223 0.978621 O\n0.284983 0.689777 0.021379 O\n0.545455 0.309723 0.862630 O\n0.045455 0.690277 0.137370 O\n0.838212 0.524135 0.158510 O\n0.338212 0.475865 0.841490 O\n0.479444 0.989921 0.392838 O\n0.979444 0.010079 0.607162 O\n0.428717 0.808886 0.748681 O\n0.928717 0.191114 0.251319 O\n0.227018 0.024408 0.545102 O\n0.727018 0.975592 0.454898 O\n0.506992 0.568105 0.035743 O\n0.006992 0.431895 0.964257 O\n0.625664 0.264476 0.245057 O\n0.125664 0.735524 0.754943 O\n0.564622 0.148832 0.581667 O\n0.064622 0.851168 0.418333 O\n0.396699 0.383848 0.435256 O\n0.896699 0.616152 0.564744 O\n0.709211 0.617731 0.850931 O\n0.209211 0.382269 0.149069 O\n0.431505 0.476778 0.548334 O\n0.931505 0.523222 0.451666 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9962255260306057,
"density_atomic": 0.060975545423418764,
"volume": 590.4006229056796,
"volume_molar": 9.87632126647134,
"formula_full": "Al4 P6 O26",
"formula_reduced": "Al2P3O13",
"formula_anonymous": "A2B3C13",
"energy": -246.68964552,
"energy_per_atom": -6.852490153333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.50364552,
"band_gap": 0.0159,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0013431,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.307000Z",
"spacegroup": 4
}
]
}