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=-energy_above_hull&page=3",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull",
"results": [
{
"id": "mp-1235157",
"created_at": "2022-09-04T14:42:52.943666Z",
"structure_string": "K2 Li1 La4 O7\n1.0\n6.823050 -0.377062 -0.080531\n-3.738421 5.710266 -0.087111\n-0.111773 -0.203641 7.713063\nK Li La O\n2 1 4 7\ndirect\n0.261755 0.740123 0.001345 K\n0.666067 0.338494 0.998842 K\n0.130602 0.871271 0.499190 Li\n0.918947 0.974453 0.259502 La\n0.026912 0.080641 0.740865 La\n0.349233 0.650532 0.500568 La\n0.674892 0.325801 0.499976 La\n0.031410 0.610246 0.338052 O\n0.985218 0.383936 0.698339 O\n0.037251 0.953451 0.999601 O\n0.245800 0.228007 0.461846 O\n0.772439 0.754937 0.537737 O\n0.388799 0.969632 0.662501 O\n0.614844 0.014110 0.301635 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Li",
"La",
"O"
],
"chemical_system": "K-La-Li-O",
"density": 4.319179392343776,
"density_atomic": 0.048375600617937775,
"volume": 289.40209157442007,
"volume_molar": 12.448715226425483,
"formula_full": "K2 Li1 La4 O7",
"formula_reduced": "K2LiLa4O7",
"formula_anonymous": "AB2C4D7",
"energy": -99.34364404,
"energy_per_atom": -7.095974574285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.53464404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.88918,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.837000Z",
"spacegroup": 5
},
{
"id": "mp-20357",
"created_at": "2022-09-04T14:42:53.291913Z",
"structure_string": "Ce4 In2 Pt4\n1.0\n7.855676 0.000000 0.000000\n0.000000 7.855676 0.000000\n0.000000 0.000000 3.763583\nCe In Pt\n4 2 4\ndirect\n0.672516 0.827484 0.500000 Ce\n0.827484 0.327484 0.500000 Ce\n0.327484 0.172516 0.500000 Ce\n0.172516 0.672516 0.500000 Ce\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.631017 0.131017 0.000000 Pt\n0.868983 0.631017 0.000000 Pt\n0.131017 0.368983 0.000000 Pt\n0.368983 0.868983 0.000000 Pt\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"In",
"Pt"
],
"chemical_system": "Ce-In-Pt",
"density": 11.227956345584513,
"density_atomic": 0.04305577150779267,
"volume": 232.25689959335878,
"volume_molar": 13.986837418323933,
"formula_full": "Ce4 In2 Pt4",
"formula_reduced": "Ce2InPt2",
"formula_anonymous": "AB2C2",
"energy": -63.7067327,
"energy_per_atom": -6.37067327,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.7067327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.029221,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.961000Z",
"spacegroup": 127
},
{
"id": "mp-1047107",
"created_at": "2022-09-04T14:42:52.590556Z",
"structure_string": "Ca2 Cu6 P8 O28\n1.0\n7.857214 0.000000 0.000000\n0.000000 7.334784 0.000000\n0.000000 3.285782 8.868539\nCa Cu P O\n2 6 8 28\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.130057 0.810245 0.521891 Cu\n0.630057 0.189755 0.978109 Cu\n0.869943 0.189755 0.478109 Cu\n0.369943 0.810245 0.021891 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.947366 0.405520 0.699655 P\n0.447366 0.594480 0.800345 P\n0.052634 0.594480 0.300345 P\n0.552634 0.405520 0.199655 P\n0.208400 0.106922 0.695838 P\n0.708400 0.893078 0.804162 P\n0.791600 0.893078 0.304162 P\n0.291600 0.106922 0.195838 P\n0.380780 0.157723 0.614707 O\n0.880780 0.842277 0.885293 O\n0.619220 0.842277 0.385293 O\n0.119220 0.157723 0.114707 O\n0.398327 0.702285 0.634324 O\n0.898327 0.297715 0.865676 O\n0.601673 0.297715 0.365676 O\n0.101673 0.702285 0.134324 O\n0.817570 0.375264 0.588158 O\n0.317570 0.624736 0.911842 O\n0.182430 0.624736 0.411842 O\n0.682430 0.375264 0.088158 O\n0.127709 0.317269 0.671919 O\n0.627709 0.682731 0.828081 O\n0.872291 0.682731 0.328081 O\n0.372291 0.317269 0.171919 O\n0.511163 0.616429 0.181687 O\n0.011163 0.383571 0.318313 O\n0.488837 0.383571 0.818313 O\n0.988837 0.616429 0.681687 O\n0.784904 0.991223 0.129511 O\n0.284904 0.008777 0.370489 O\n0.215096 0.008777 0.870489 O\n0.715096 0.991223 0.629511 O\n0.411858 0.004096 0.121634 O\n0.911858 0.995904 0.378366 O\n0.588142 0.995904 0.878366 O\n0.088142 0.004096 0.621634 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"P",
"O"
],
"chemical_system": "Ca-Cu-O-P",
"density": 3.759685513933417,
"density_atomic": 0.08608840976016681,
"volume": 511.1024831632892,
"volume_molar": 6.9952979463519505,
"formula_full": "Ca2 Cu6 P8 O28",
"formula_reduced": "CaCu3(P2O7)2",
"formula_anonymous": "AB3C4D14",
"energy": -311.53148553,
"energy_per_atom": -7.080261034772727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.29548553,
"band_gap": 0.0267999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0004071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.495000Z",
"spacegroup": 14
},
{
"id": "mp-1210507",
"created_at": "2022-09-04T14:42:52.610742Z",
"structure_string": "Na6 Zn6 B6 P12 O54\n1.0\n4.831216 -8.367911 0.000000\n4.831216 8.367911 0.000000\n0.000000 0.000000 14.900317\nNa Zn B P O\n6 6 6 12 54\ndirect\n0.219278 0.438556 0.250000 Na\n0.561444 0.780722 0.583333 Na\n0.780722 0.561444 0.750000 Na\n0.438556 0.219278 0.083333 Na\n0.219278 0.780722 0.916667 Na\n0.780722 0.219278 0.416667 Na\n0.515213 0.030427 0.250000 Zn\n0.969573 0.484787 0.583333 Zn\n0.484787 0.969573 0.750000 Zn\n0.030427 0.515213 0.083333 Zn\n0.515213 0.484787 0.916667 Zn\n0.484787 0.515213 0.416667 Zn\n0.836571 0.673141 0.250000 B\n0.326859 0.163429 0.583333 B\n0.163429 0.326859 0.750000 B\n0.673141 0.836571 0.083333 B\n0.836571 0.163429 0.916667 B\n0.163429 0.836571 0.416667 B\n0.389406 0.159901 0.405141 P\n0.840099 0.229505 0.738475 P\n0.610594 0.840099 0.905141 P\n0.159901 0.389406 0.928192 P\n0.770495 0.610594 0.071808 P\n0.159901 0.770495 0.238475 P\n0.229505 0.840099 0.594859 P\n0.840099 0.610594 0.428192 P\n0.229505 0.389406 0.571808 P\n0.770495 0.159901 0.094859 P\n0.610594 0.770495 0.261525 P\n0.389406 0.229505 0.761525 P\n0.527363 0.150171 0.359741 O\n0.849829 0.377192 0.693075 O\n0.472637 0.849829 0.859741 O\n0.150171 0.527363 0.973592 O\n0.622808 0.472637 0.026408 O\n0.150171 0.622808 0.193075 O\n0.377192 0.849829 0.640259 O\n0.849829 0.472637 0.473592 O\n0.377192 0.527363 0.526408 O\n0.622808 0.150171 0.140259 O\n0.472637 0.622808 0.306925 O\n0.527363 0.377192 0.806925 O\n0.370204 0.298104 0.367965 O\n0.701896 0.072100 0.701299 O\n0.629796 0.701896 0.867965 O\n0.298104 0.370204 0.965368 O\n0.927900 0.629796 0.034632 O\n0.298104 0.927900 0.201299 O\n0.072100 0.701896 0.632035 O\n0.701896 0.629796 0.465368 O\n0.072100 0.370204 0.534632 O\n0.927900 0.298104 0.132035 O\n0.629796 0.927900 0.298701 O\n0.370204 0.072100 0.798701 O\n0.225236 0.005747 0.392706 O\n0.994253 0.219489 0.726040 O\n0.774764 0.994253 0.892706 O\n0.005747 0.225236 0.940627 O\n0.780511 0.774764 0.059373 O\n0.005747 0.780511 0.226040 O\n0.219489 0.994253 0.607294 O\n0.994253 0.774764 0.440627 O\n0.219489 0.225236 0.559373 O\n0.780511 0.005747 0.107294 O\n0.774764 0.780511 0.273960 O\n0.225236 0.219489 0.773960 O\n0.434522 0.184839 0.507507 O\n0.815161 0.249683 0.840841 O\n0.565478 0.815161 0.007507 O\n0.184839 0.434522 0.825826 O\n0.750317 0.565478 0.174174 O\n0.184839 0.750317 0.340841 O\n0.249683 0.815161 0.492493 O\n0.815161 0.565478 0.325826 O\n0.249683 0.434522 0.674174 O\n0.750317 0.184839 0.992493 O\n0.565478 0.750317 0.159159 O\n0.434522 0.249683 0.659159 O\n0.235912 0.000000 0.000000 O\n0.000000 0.235912 0.333333 O\n0.764088 0.000000 0.500000 O\n0.764088 0.764088 0.666667 O\n0.000000 0.764088 0.833333 O\n0.235912 0.235912 0.166667 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Na",
"Zn",
"B",
"P",
"O"
],
"chemical_system": "B-Na-O-P-Zn",
"density": 2.5235819106488155,
"density_atomic": 0.0697236758327227,
"volume": 1204.755759026938,
"volume_molar": 8.637153288429598,
"formula_full": "Na6 Zn6 B6 P12 O54",
"formula_reduced": "NaZnBP2O9",
"formula_anonymous": "ABCD2E9",
"energy": -577.6010018899999,
"energy_per_atom": -6.87620240345238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -540.50300189,
"band_gap": 0.1026,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.152000Z",
"spacegroup": 178
},
{
"id": "mp-14352",
"created_at": "2022-09-04T14:42:52.628111Z",
"structure_string": "K8 Ge8 Sb8 O40\n1.0\n6.705130 0.000000 0.000000\n0.000000 10.945209 0.000000\n0.000000 0.000000 13.467214\nK Ge Sb O\n8 8 8 40\ndirect\n0.773994 0.690558 0.381917 K\n0.296112 0.434639 0.889500 K\n0.203888 0.434639 0.389500 K\n0.703888 0.934639 0.110500 K\n0.273994 0.190558 0.118083 K\n0.726006 0.690558 0.881917 K\n0.226006 0.190558 0.618083 K\n0.796112 0.934639 0.610500 K\n0.681228 0.251532 0.502230 Ge\n0.181228 0.751532 0.997770 Ge\n0.818772 0.251532 0.002230 Ge\n0.511342 0.502836 0.181375 Ge\n0.488658 0.002836 0.818625 Ge\n0.988658 0.502836 0.681375 Ge\n0.318772 0.751532 0.497770 Ge\n0.011342 0.002836 0.318625 Ge\n0.256790 0.755575 0.245179 Sb\n0.743210 0.255575 0.754821 Sb\n0.243210 0.755575 0.745179 Sb\n0.507686 0.000759 0.382414 Sb\n0.492314 0.500759 0.617586 Sb\n0.992314 0.000759 0.882414 Sb\n0.007686 0.500759 0.117586 Sb\n0.756790 0.255575 0.254821 Sb\n0.956114 0.129734 0.779672 O\n0.043886 0.629734 0.220328 O\n0.543886 0.129734 0.279672 O\n0.456114 0.629734 0.720328 O\n0.473051 0.876933 0.274761 O\n0.526949 0.376933 0.725239 O\n0.026949 0.876933 0.774761 O\n0.973051 0.376933 0.225239 O\n0.537969 0.125513 0.735570 O\n0.462031 0.625513 0.264430 O\n0.962031 0.125513 0.235570 O\n0.037969 0.625513 0.764430 O\n0.049287 0.884261 0.229809 O\n0.950712 0.384261 0.770191 O\n0.450713 0.884261 0.729809 O\n0.158987 0.772245 0.600999 O\n0.549288 0.384261 0.270191 O\n0.713366 0.533398 0.101181 O\n0.213366 0.033398 0.398819 O\n0.786634 0.533398 0.601181 O\n0.804763 0.963013 0.393414 O\n0.195237 0.463013 0.606586 O\n0.695237 0.963013 0.893414 O\n0.304763 0.463013 0.106586 O\n0.499896 0.867600 0.485658 O\n0.500104 0.367600 0.514342 O\n0.000104 0.867600 0.985658 O\n0.999896 0.367600 0.014342 O\n0.960290 0.114596 0.996979 O\n0.039710 0.614596 0.003021 O\n0.539710 0.114596 0.496979 O\n0.460290 0.614596 0.503021 O\n0.168650 0.738518 0.389868 O\n0.831350 0.238518 0.610132 O\n0.331350 0.738518 0.889868 O\n0.668650 0.238518 0.110132 O\n0.658987 0.272245 0.899001 O\n0.341013 0.772245 0.100999 O\n0.841013 0.272245 0.399001 O\n0.286634 0.033398 0.898819 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Ge",
"Sb",
"O"
],
"chemical_system": "Ge-K-O-Sb",
"density": 4.213675586875312,
"density_atomic": 0.06475464865956948,
"volume": 988.3460311314969,
"volume_molar": 9.299935811033151,
"formula_full": "K8 Ge8 Sb8 O40",
"formula_reduced": "KGeSbO5",
"formula_anonymous": "ABCD5",
"energy": -412.12039165,
"energy_per_atom": -6.43938111953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.64039165,
"band_gap": 2.717,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005628,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.851000Z",
"spacegroup": 33
},
{
"id": "mp-1183479",
"created_at": "2022-09-04T14:42:52.650568Z",
"structure_string": "Bi1 Mo1 O3\n1.0\n4.116636 0.000000 0.000000\n0.000000 4.116636 0.000000\n0.000000 0.000000 4.116636\nBi Mo O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Bi",
"Mo",
"O"
],
"chemical_system": "Bi-Mo-O",
"density": 8.400327969313365,
"density_atomic": 0.07167085764090099,
"volume": 69.76336218902185,
"volume_molar": 8.402495739863026,
"formula_full": "Bi1 Mo1 O3",
"formula_reduced": "BiMoO3",
"formula_anonymous": "ABC3",
"energy": -36.61079705,
"energy_per_atom": -7.32215941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.34779705,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7578378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.243000Z",
"spacegroup": 221
},
{
"id": "mp-775466",
"created_at": "2022-09-04T14:42:52.707084Z",
"structure_string": "K8 In4 Si16 H4 O44\n1.0\n8.518399 0.000000 0.000000\n0.000000 11.593628 0.000000\n0.000000 4.494334 10.938416\nK In Si H O\n8 4 16 4 44\ndirect\n0.750000 0.917027 0.582945 K\n0.250000 0.982709 0.026754 K\n0.750000 0.432261 0.939075 K\n0.750000 0.528751 0.541143 K\n0.250000 0.471249 0.458857 K\n0.250000 0.567739 0.060925 K\n0.750000 0.017291 0.973246 K\n0.250000 0.082973 0.417055 K\n0.994070 0.712421 0.212635 In\n0.505930 0.712421 0.212635 In\n0.494070 0.287579 0.787365 In\n0.005930 0.287579 0.787365 In\n0.936565 0.751115 0.896344 Si\n0.563435 0.751115 0.896344 Si\n0.930224 0.989410 0.254169 Si\n0.569776 0.989410 0.254169 Si\n0.435773 0.777463 0.468504 Si\n0.064227 0.777463 0.468504 Si\n0.440926 0.608368 0.736531 Si\n0.059074 0.608368 0.736531 Si\n0.940926 0.391632 0.263469 Si\n0.559074 0.391632 0.263469 Si\n0.935773 0.222537 0.531496 Si\n0.564227 0.222537 0.531496 Si\n0.430224 0.010590 0.745831 Si\n0.069776 0.010590 0.745831 Si\n0.436565 0.248885 0.103656 Si\n0.063435 0.248885 0.103656 Si\n0.250000 0.751731 0.289041 H\n0.250000 0.422801 0.744668 H\n0.750000 0.577199 0.255332 H\n0.750000 0.248269 0.710959 H\n0.250000 0.956030 0.754247 O\n0.949846 0.889480 0.783088 O\n0.550154 0.889480 0.783088 O\n0.965735 0.909759 0.402107 O\n0.534265 0.909759 0.402107 O\n0.750000 0.710861 0.901645 O\n0.250000 0.822109 0.461292 O\n0.958657 0.910112 0.171047 O\n0.541343 0.910112 0.171047 O\n0.469889 0.648026 0.854884 O\n0.030111 0.648026 0.854884 O\n0.006518 0.729540 0.612578 O\n0.493482 0.729540 0.612578 O\n0.250000 0.586360 0.728295 O\n0.466825 0.676039 0.409787 O\n0.033175 0.676039 0.409787 O\n0.250000 0.747019 0.208219 O\n0.962921 0.486377 0.747294 O\n0.537079 0.486377 0.747294 O\n0.750000 0.664378 0.248568 O\n0.008397 0.751518 0.020137 O\n0.491603 0.751518 0.020137 O\n0.991603 0.248482 0.979863 O\n0.508397 0.248482 0.979863 O\n0.250000 0.335622 0.751432 O\n0.462921 0.513623 0.252706 O\n0.037079 0.513623 0.252706 O\n0.750000 0.252981 0.791781 O\n0.966825 0.323961 0.590213 O\n0.533175 0.323961 0.590213 O\n0.750000 0.413640 0.271705 O\n0.993482 0.270460 0.387422 O\n0.506518 0.270460 0.387422 O\n0.969889 0.351974 0.145116 O\n0.530111 0.351974 0.145116 O\n0.458657 0.089888 0.828953 O\n0.041343 0.089888 0.828953 O\n0.750000 0.177891 0.538708 O\n0.250000 0.289139 0.098355 O\n0.465735 0.090241 0.597893 O\n0.034265 0.090241 0.597893 O\n0.449846 0.110520 0.216912 O\n0.050154 0.110520 0.216912 O\n0.750000 0.043970 0.245753 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"In",
"Si",
"H",
"O"
],
"chemical_system": "H-In-K-O-Si",
"density": 2.9658333527159573,
"density_atomic": 0.07035286961621887,
"volume": 1080.268657335326,
"volume_molar": 8.559907780380973,
"formula_full": "K8 In4 Si16 H4 O44",
"formula_reduced": "K2InSi4HO11",
"formula_anonymous": "ABC2D4E11",
"energy": -551.74840794,
"energy_per_atom": -7.259847472894736,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.52040794,
"band_gap": 3.741400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019903,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.201000Z",
"spacegroup": 11
},
{
"id": "mp-1186444",
"created_at": "2022-09-04T14:42:52.778092Z",
"structure_string": "Pb4\n1.0\n1.781954 -3.086435 0.000000\n1.781954 3.086435 0.000000\n0.000000 0.000000 11.601870\nPb\n4\ndirect\n0.000000 0.000000 0.000000 Pb\n0.333333 0.666667 0.250000 Pb\n0.000000 0.000000 0.500000 Pb\n0.666667 0.333333 0.750000 Pb\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Pb"
],
"chemical_system": "Pb",
"density": 10.784182414263372,
"density_atomic": 0.03134356394915727,
"volume": 127.61790607119352,
"volume_molar": 19.21332484642965,
"formula_full": "Pb4",
"formula_reduced": "Pb",
"formula_anonymous": "A",
"energy": -14.78208135,
"energy_per_atom": -3.6955203375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.78208135,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.766000Z",
"spacegroup": 194
},
{
"id": "mp-1212916",
"created_at": "2022-09-04T14:42:53.146858Z",
"structure_string": "Eu3 Al2 O7\n1.0\n-1.877460 1.877460 9.906170\n1.877460 -1.877460 9.906170\n1.877460 1.877460 -9.906170\nEu Al O\n3 2 7\ndirect\n0.317643 0.317643 0.000000 Eu\n0.682357 0.682357 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.095571 0.095571 0.000000 Al\n0.904429 0.904429 0.000000 Al\n0.597216 0.097216 0.500000 O\n0.402784 0.902784 0.500000 O\n0.097216 0.597216 0.500000 O\n0.902784 0.402784 0.500000 O\n0.198083 0.198083 0.000000 O\n0.801917 0.801917 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Eu",
"Al",
"O"
],
"chemical_system": "Al-Eu-O",
"density": 7.393127480529753,
"density_atomic": 0.08591600846858531,
"volume": 139.67129309071348,
"volume_molar": 7.009334892695767,
"formula_full": "Eu3 Al2 O7",
"formula_reduced": "Eu3Al2O7",
"formula_anonymous": "A2B3C7",
"energy": -113.60052847999998,
"energy_per_atom": -9.466710706666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.79152848,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.9751909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.801000Z",
"spacegroup": 139
},
{
"id": "mp-705008",
"created_at": "2022-09-04T14:42:52.635856Z",
"structure_string": "V8 P18 O64\n1.0\n13.861681 0.000000 0.000000\n0.000000 13.861681 0.000000\n0.000000 0.000000 6.347128\nV P O\n8 18 64\ndirect\n0.196906 0.115477 0.622638 V\n0.115477 0.803094 0.377362 V\n0.696906 0.384523 0.877362 V\n0.803094 0.884523 0.622638 V\n0.384523 0.303094 0.122638 V\n0.303094 0.615477 0.877362 V\n0.615477 0.696906 0.122638 V\n0.884523 0.196906 0.377362 V\n0.061791 0.305743 0.613963 P\n0.805743 0.561791 0.113963 P\n0.605765 0.749025 0.633514 P\n0.749025 0.394235 0.366486 P\n0.938209 0.694257 0.613963 P\n0.305743 0.938209 0.386037 P\n0.250975 0.605765 0.366486 P\n0.500000 0.500000 0.000000 P\n0.394235 0.250975 0.633514 P\n0.561791 0.194257 0.886037 P\n0.894235 0.249025 0.866486 P\n0.249025 0.105765 0.133514 P\n0.750975 0.894235 0.133514 P\n0.194257 0.438209 0.113963 P\n0.105765 0.750975 0.866486 P\n0.000000 0.000000 0.500000 P\n0.694257 0.061791 0.386037 P\n0.438209 0.805743 0.886037 P\n0.755098 0.155642 0.356809 O\n0.838565 0.329233 0.377592 O\n0.073275 0.409102 0.580029 O\n0.748843 0.502739 0.937861 O\n0.682829 0.365210 0.182649 O\n0.409102 0.926725 0.419971 O\n0.895721 0.195845 0.077895 O\n0.063626 0.932594 0.362380 O\n0.661435 0.829233 0.122408 O\n0.104279 0.804155 0.077895 O\n0.134790 0.817171 0.682649 O\n0.780415 0.502515 0.328589 O\n0.432594 0.563626 0.862380 O\n0.436374 0.432594 0.137620 O\n0.751157 0.002739 0.562139 O\n0.317171 0.634790 0.182649 O\n0.195845 0.104279 0.922105 O\n0.170767 0.661435 0.877592 O\n0.161435 0.670767 0.377592 O\n0.932594 0.936374 0.637620 O\n0.563626 0.567406 0.137620 O\n0.251157 0.497261 0.937861 O\n0.497261 0.748843 0.062139 O\n0.634790 0.682829 0.817351 O\n0.244902 0.844358 0.356809 O\n0.997485 0.719585 0.828589 O\n0.502515 0.219585 0.671411 O\n0.182829 0.134790 0.317351 O\n0.817171 0.865210 0.317351 O\n0.395721 0.304155 0.422105 O\n0.338565 0.170767 0.122408 O\n0.604279 0.695845 0.422105 O\n0.590898 0.073275 0.419971 O\n0.670767 0.838565 0.622408 O\n0.909102 0.573275 0.080029 O\n0.844358 0.755098 0.643191 O\n0.655642 0.255098 0.856809 O\n0.090898 0.426725 0.080029 O\n0.497485 0.780415 0.671411 O\n0.426725 0.909102 0.919971 O\n0.304155 0.604279 0.577895 O\n0.926725 0.590898 0.580029 O\n0.567406 0.436374 0.862380 O\n0.255098 0.344358 0.143191 O\n0.502739 0.251157 0.062139 O\n0.936374 0.067406 0.362380 O\n0.573275 0.090898 0.919971 O\n0.744902 0.655642 0.143191 O\n0.248843 0.997261 0.562139 O\n0.067406 0.063626 0.637620 O\n0.719585 0.002515 0.171411 O\n0.280415 0.997485 0.171411 O\n0.344358 0.744902 0.856809 O\n0.155642 0.244902 0.643191 O\n0.219585 0.497485 0.328589 O\n0.002515 0.280415 0.828589 O\n0.829233 0.338565 0.877592 O\n0.804155 0.895721 0.922105 O\n0.997261 0.751157 0.437861 O\n0.865210 0.182829 0.682649 O\n0.002739 0.248843 0.437861 O\n0.329233 0.161435 0.622408 O\n0.365210 0.317171 0.817351 O\n0.695845 0.395721 0.577895 O\n",
"nsites": 90,
"nelements": 3,
"elements": [
"V",
"P",
"O"
],
"chemical_system": "O-P-V",
"density": 2.7081921685863697,
"density_atomic": 0.07379610709508136,
"volume": 1219.5765270387637,
"volume_molar": 8.160512792688202,
"formula_full": "V8 P18 O64",
"formula_reduced": "V4P9O32",
"formula_anonymous": "A4B9C32",
"energy": -708.87223058,
"energy_per_atom": -7.876358117555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -651.30423058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0244391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.497000Z",
"spacegroup": 114
},
{
"id": "mp-1196996",
"created_at": "2022-09-04T14:42:52.651538Z",
"structure_string": "K8 Fe4 Cl20 O4\n1.0\n0.000000 0.000000 -7.063034\n0.000000 -9.568228 0.000000\n-13.724140 0.000000 0.000000\nK Fe Cl O\n8 4 20 4\ndirect\n0.819183 0.999666 0.135825 K\n0.680817 0.500334 0.635825 K\n0.180817 0.499666 0.864175 K\n0.319183 0.000334 0.364175 K\n0.180817 0.000334 0.864175 K\n0.319183 0.499666 0.364175 K\n0.819183 0.500334 0.135825 K\n0.680817 0.999666 0.635825 K\n0.801047 0.750000 0.386093 Fe\n0.698953 0.750000 0.886093 Fe\n0.198953 0.250000 0.613907 Fe\n0.301047 0.250000 0.113907 Fe\n0.523973 0.750000 0.492321 Cl\n0.976027 0.750000 0.992321 Cl\n0.476027 0.250000 0.507679 Cl\n0.023973 0.250000 0.007679 Cl\n0.594957 0.750000 0.255898 Cl\n0.905043 0.750000 0.755898 Cl\n0.405043 0.250000 0.744102 Cl\n0.094957 0.250000 0.244102 Cl\n0.059943 0.750000 0.269130 Cl\n0.440057 0.750000 0.769130 Cl\n0.940057 0.250000 0.730870 Cl\n0.559943 0.250000 0.230870 Cl\n0.822344 0.992927 0.399885 Cl\n0.677656 0.507073 0.899885 Cl\n0.177656 0.492927 0.600115 Cl\n0.322344 0.007073 0.100115 Cl\n0.177656 0.007073 0.600115 Cl\n0.322344 0.492927 0.100115 Cl\n0.822344 0.507073 0.399885 Cl\n0.677656 0.992927 0.899885 Cl\n0.957774 0.750000 0.487256 O\n0.542226 0.750000 0.987256 O\n0.042226 0.250000 0.512744 O\n0.457774 0.250000 0.012744 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"K",
"Fe",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-K-O",
"density": 2.343986485652,
"density_atomic": 0.03881454939692817,
"volume": 927.487258240568,
"volume_molar": 15.515163395086585,
"formula_full": "K8 Fe4 Cl20 O4",
"formula_reduced": "K2FeCl5O",
"formula_anonymous": "ABC2D5",
"energy": -150.96839999,
"energy_per_atom": -4.193566666388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.91639999,
"band_gap": 0.361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0030358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.473000Z",
"spacegroup": 62
},
{
"id": "mp-556760",
"created_at": "2022-09-04T14:42:52.559699Z",
"structure_string": "Nb4 P8 O30\n1.0\n6.806601 0.000000 0.000000\n0.016210 8.535847 0.000000\n0.058561 3.037375 10.804224\nNb P O\n4 8 30\ndirect\n0.738025 0.703816 0.855272 Nb\n0.261975 0.296184 0.144728 Nb\n0.233703 0.293591 0.647743 Nb\n0.766297 0.706409 0.352257 Nb\n0.113066 0.913460 0.622879 P\n0.438806 0.683332 0.602292 P\n0.062292 0.684682 0.098503 P\n0.561194 0.316668 0.397708 P\n0.613602 0.084667 0.876065 P\n0.886934 0.086540 0.377121 P\n0.937708 0.315318 0.901497 P\n0.386398 0.915333 0.123935 P\n0.322494 0.525994 0.642112 O\n0.556573 0.661779 0.967965 O\n0.034536 0.335010 0.549027 O\n0.443427 0.338221 0.032035 O\n0.509266 0.794876 0.212745 O\n0.445804 0.299801 0.516751 O\n0.032686 0.301102 0.026448 O\n0.565125 0.710424 0.706652 O\n0.916915 0.714845 0.193674 O\n0.677506 0.474006 0.357888 O\n0.988201 0.790950 0.709247 O\n0.490734 0.205124 0.787255 O\n0.967314 0.698898 0.973552 O\n0.177038 0.527673 0.146389 O\n0.822962 0.472327 0.853611 O\n0.788574 0.164932 0.932357 O\n0.211426 0.835068 0.067643 O\n0.000000 0.000000 0.500000 O\n0.011799 0.209050 0.290753 O\n0.965464 0.664990 0.450973 O\n0.707740 0.952278 0.826431 O\n0.289406 0.833993 0.565237 O\n0.554196 0.700199 0.483249 O\n0.434875 0.289576 0.293348 O\n0.083085 0.285155 0.806326 O\n0.292260 0.047722 0.173569 O\n0.205247 0.044429 0.674239 O\n0.794753 0.955571 0.325761 O\n0.710594 0.166007 0.434763 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Nb",
"P",
"O"
],
"chemical_system": "Nb-O-P",
"density": 2.908261094048462,
"density_atomic": 0.06690811512658794,
"volume": 627.7265458836704,
"volume_molar": 9.000613376428719,
"formula_full": "Nb4 P8 O30",
"formula_reduced": "Nb2P4O15",
"formula_anonymous": "A2B4C15",
"energy": -348.35108355000006,
"energy_per_atom": -8.294073417857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.74108355,
"band_gap": 3.306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014311,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.545000Z",
"spacegroup": 2
}
]
}