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=nsites&page=11519",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11517",
"results": [
{
"id": "mp-1220895",
"created_at": "2022-09-04T14:48:00.668693Z",
"structure_string": "Na12 B36 Se34\n1.0\n8.362333 9.099490 0.000000\n-8.362333 9.099490 0.000000\n0.000000 0.266808 11.367219\nNa B Se\n12 36 34\ndirect\n0.854520 0.635897 0.948973 Na\n0.364044 0.146531 0.550885 Na\n0.146531 0.364044 0.050885 Na\n0.635897 0.854520 0.448973 Na\n0.999996 0.999981 0.000034 Na\n0.999981 0.999996 0.500034 Na\n0.741806 0.311719 0.925718 Na\n0.687011 0.257823 0.574557 Na\n0.257823 0.687011 0.074557 Na\n0.311719 0.741806 0.425718 Na\n0.577997 0.472673 0.278629 Na\n0.472673 0.577997 0.778629 Na\n0.492249 0.880009 0.072811 B\n0.120390 0.507919 0.427335 B\n0.507919 0.120390 0.927335 B\n0.880009 0.492249 0.572811 B\n0.495014 0.004785 0.148640 B\n0.995457 0.504939 0.351319 B\n0.504939 0.995457 0.851319 B\n0.004785 0.495014 0.648640 B\n0.568595 0.889123 0.940278 B\n0.111301 0.430946 0.559556 B\n0.430946 0.111301 0.059556 B\n0.889123 0.568595 0.440278 B\n0.313593 0.978110 0.322838 B\n0.021699 0.686490 0.177169 B\n0.686490 0.021699 0.677169 B\n0.978110 0.313593 0.822838 B\n0.379077 0.980105 0.067844 B\n0.020001 0.620924 0.432183 B\n0.620924 0.020001 0.932183 B\n0.980105 0.379077 0.567844 B\n0.613198 0.949401 0.070470 B\n0.050536 0.386965 0.429532 B\n0.386965 0.050536 0.929532 B\n0.949401 0.613198 0.570470 B\n0.778901 0.059138 0.189611 B\n0.941084 0.220928 0.309691 B\n0.220928 0.941084 0.809691 B\n0.059138 0.778901 0.689611 B\n0.575428 0.089964 0.062852 B\n0.910101 0.424538 0.437297 B\n0.424538 0.910101 0.937297 B\n0.089964 0.575428 0.562852 B\n0.599517 0.657678 0.025820 B\n0.342544 0.401085 0.475004 B\n0.401085 0.342544 0.975004 B\n0.657678 0.599517 0.525820 B\n0.497011 0.729052 0.144903 Se\n0.270923 0.502719 0.354504 Se\n0.502719 0.270923 0.854504 Se\n0.729052 0.497011 0.644903 Se\n0.665504 0.513211 0.048722 Se\n0.486730 0.333826 0.449802 Se\n0.333826 0.486730 0.949802 Se\n0.513211 0.665504 0.548722 Se\n0.237959 0.970012 0.472104 Se\n0.029878 0.762092 0.027882 Se\n0.762092 0.029878 0.527882 Se\n0.970012 0.237959 0.972104 Se\n0.750652 0.908400 0.160325 Se\n0.091337 0.249400 0.339755 Se\n0.249400 0.091337 0.839755 Se\n0.908400 0.750652 0.660324 Se\n0.676414 0.182059 0.147376 Se\n0.818009 0.323489 0.353218 Se\n0.323489 0.818009 0.853218 Se\n0.182059 0.676414 0.647376 Se\n0.927167 0.072658 0.250029 Se\n0.072658 0.927167 0.750029 Se\n0.246587 0.955104 0.168427 Se\n0.044626 0.753484 0.331557 Se\n0.753484 0.044626 0.831557 Se\n0.955104 0.246587 0.668427 Se\n0.469173 0.007816 0.323860 Se\n0.991934 0.530871 0.176105 Se\n0.530871 0.991934 0.676105 Se\n0.007816 0.469173 0.823860 Se\n0.637255 0.744832 0.884066 Se\n0.255523 0.362763 0.615719 Se\n0.362763 0.255523 0.115719 Se\n0.744832 0.637255 0.384066 Se\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Na",
"B",
"Se"
],
"chemical_system": "B-Na-Se",
"density": 3.215348071305382,
"density_atomic": 0.04740073977864932,
"volume": 1729.930806627098,
"volume_molar": 12.704740027522835,
"formula_full": "Na12 B36 Se34",
"formula_reduced": "Na6B18Se17",
"formula_anonymous": "A6B17C18",
"energy": -427.81278611,
"energy_per_atom": -5.217229098902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -411.76478611,
"band_gap": 2.1085000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.243000Z",
"spacegroup": 9
},
{
"id": "mp-642535",
"created_at": "2022-09-04T14:48:23.049852Z",
"structure_string": "Cs8 Sb28 S46\n1.0\n12.247682 0.000000 0.000000\n-4.939743 13.521300 0.000000\n-1.199214 -1.436020 14.966462\nCs Sb S\n8 28 46\ndirect\n0.356377 0.266863 0.021163 Cs\n0.840508 0.240232 0.007514 Cs\n0.643623 0.733137 0.978837 Cs\n0.245610 0.972484 0.718438 Cs\n0.261606 0.004906 0.431319 Cs\n0.738394 0.995094 0.568681 Cs\n0.754390 0.027516 0.281562 Cs\n0.159492 0.759768 0.992486 Cs\n0.605969 0.613887 0.289527 Sb\n0.415307 0.706135 0.714588 Sb\n0.585862 0.234754 0.780666 Sb\n0.910226 0.773930 0.226404 Sb\n0.394548 0.027899 0.193132 Sb\n0.089774 0.226070 0.773596 Sb\n0.088921 0.304575 0.279326 Sb\n0.414138 0.765246 0.219334 Sb\n0.890283 0.372359 0.706812 Sb\n0.884524 0.389041 0.408441 Sb\n0.764672 0.473742 0.119078 Sb\n0.109717 0.627641 0.293188 Sb\n0.110544 0.044003 0.194937 Sb\n0.619736 0.621212 0.587828 Sb\n0.404796 0.716993 0.459570 Sb\n0.584693 0.293865 0.285412 Sb\n0.903816 0.717247 0.467058 Sb\n0.115476 0.610959 0.591559 Sb\n0.235328 0.526258 0.880922 Sb\n0.889456 0.955997 0.805063 Sb\n0.745093 0.522752 0.884403 Sb\n0.394031 0.386113 0.710473 Sb\n0.605452 0.972101 0.806868 Sb\n0.380264 0.378788 0.412172 Sb\n0.595204 0.283007 0.540430 Sb\n0.096184 0.282753 0.532942 Sb\n0.911079 0.695425 0.720674 Sb\n0.254907 0.477248 0.115597 Sb\n0.384018 0.257296 0.527797 S\n0.408138 0.548241 0.575093 S\n0.627698 0.744411 0.722821 S\n0.885374 0.256185 0.516456 S\n0.557435 0.166243 0.151017 S\n0.903472 0.537371 0.575855 S\n0.421143 0.503462 0.849951 S\n0.919866 0.823835 0.614443 S\n0.615982 0.742704 0.472203 S\n0.766368 0.978971 0.924064 S\n0.442565 0.833757 0.848983 S\n0.578857 0.496538 0.150049 S\n0.119557 0.716224 0.737212 S\n0.934552 0.866974 0.378411 S\n0.897854 0.575132 0.298796 S\n0.452806 0.867754 0.368391 S\n0.856378 0.618912 0.038757 S\n0.465472 0.906792 0.118350 S\n0.614188 0.767652 0.208909 S\n0.411952 0.826460 0.602313 S\n0.350010 0.621596 0.034720 S\n0.143622 0.381088 0.961243 S\n0.065448 0.133026 0.621589 S\n0.588048 0.173540 0.397687 S\n0.061307 0.182206 0.137805 S\n0.882441 0.207994 0.775608 S\n0.921529 0.919087 0.136468 S\n0.096528 0.462629 0.424145 S\n0.102146 0.424868 0.701204 S\n0.938693 0.817794 0.862195 S\n0.078471 0.080913 0.863532 S\n0.385812 0.232348 0.791091 S\n0.233632 0.021029 0.075936 S\n0.605795 0.432843 0.705360 S\n0.547194 0.132246 0.631609 S\n0.591862 0.451759 0.424907 S\n0.534528 0.093208 0.881650 S\n0.114626 0.743815 0.483544 S\n0.080134 0.176165 0.385557 S\n0.078942 0.513148 0.149711 S\n0.117559 0.792006 0.224392 S\n0.394205 0.567157 0.294640 S\n0.649990 0.378404 0.965280 S\n0.921058 0.486852 0.850289 S\n0.372302 0.255589 0.277179 S\n0.880443 0.283776 0.262788 S\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Cs",
"Sb",
"S"
],
"chemical_system": "Cs-S-Sb",
"density": 3.9846762802894933,
"density_atomic": 0.03308433080290849,
"volume": 2478.5146929068687,
"volume_molar": 18.202395556601633,
"formula_full": "Cs8 Sb28 S46",
"formula_reduced": "Cs4Sb14S23",
"formula_anonymous": "A4B14C23",
"energy": -372.70251179,
"energy_per_atom": -4.545152582804878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -349.5645117899999,
"band_gap": 1.3784999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:55.618000Z",
"spacegroup": 2
},
{
"id": "mp-849796",
"created_at": "2022-09-04T14:48:19.547980Z",
"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.5373654235390615,
"density_atomic": 0.10003483318880996,
"volume": 819.7144673118987,
"volume_molar": 6.020043786781309,
"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
"formula_reduced": "NaZn4H18SClO16",
"formula_anonymous": "ABCD4E16F18",
"energy": -426.4311310000001,
"energy_per_atom": -5.200379646341465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.219131,
"band_gap": 3.2778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:08.768000Z",
"spacegroup": 147
},
{
"id": "mp-1173540",
"created_at": "2022-09-04T14:41:52.518918Z",
"structure_string": "Sm31 Cu3 Se48\n1.0\n7.649707 0.000000 0.000000\n-2.457728 7.248518 0.000000\n-0.071305 -0.091658 37.345896\nSm Cu Se\n31 3 48\ndirect\n0.820756 0.194653 0.978462 Sm\n0.428196 0.056349 0.894585 Sm\n0.323058 0.690619 0.812077 Sm\n0.442119 0.575618 0.938740 Sm\n0.928865 0.557519 0.728148 Sm\n0.823390 0.191496 0.646241 Sm\n0.999646 0.250301 0.874816 Sm\n0.940350 0.074643 0.771941 Sm\n0.808506 0.677313 0.855834 Sm\n0.425982 0.053417 0.563564 Sm\n0.307674 0.686925 0.477080 Sm\n0.499747 0.749843 0.708618 Sm\n0.440056 0.574124 0.605468 Sm\n0.308427 0.177017 0.689431 Sm\n0.815639 0.198090 0.315036 Sm\n0.993305 0.247780 0.543560 Sm\n0.940476 0.058370 0.435221 Sm\n0.810785 0.684226 0.522017 Sm\n0.438562 0.055725 0.226684 Sm\n0.497822 0.747961 0.376428 Sm\n0.431716 0.554154 0.269904 Sm\n0.314615 0.190134 0.354130 Sm\n0.515084 0.258958 0.456285 Sm\n0.949926 0.568166 0.063374 Sm\n0.007683 0.263426 0.205448 Sm\n0.941440 0.064164 0.103752 Sm\n0.809468 0.690658 0.184986 Sm\n0.996293 0.740313 0.293887 Sm\n0.497298 0.748627 0.042132 Sm\n0.299728 0.172964 0.019750 Sm\n0.498950 0.248608 0.125619 Sm\n0.999040 0.746897 0.961238 Cu\n0.499676 0.250535 0.794964 Cu\n0.002662 0.749111 0.627591 Cu\n0.769393 0.891576 0.917629 Se\n0.268207 0.391108 0.751113 Se\n0.425209 0.413696 0.852088 Se\n0.128289 0.985486 0.834754 Se\n0.446643 0.935546 0.975468 Se\n0.187416 0.197852 0.939945 Se\n0.769033 0.891298 0.585075 Se\n0.168883 0.672062 0.895227 Se\n0.925398 0.913527 0.685825 Se\n0.628277 0.485803 0.668430 Se\n0.945714 0.437625 0.809074 Se\n0.688675 0.697384 0.773741 Se\n0.256017 0.394789 0.417549 Se\n0.639247 0.021767 0.831616 Se\n0.736055 0.380332 0.914976 Se\n0.668328 0.172235 0.728847 Se\n0.422147 0.428873 0.524080 Se\n0.141555 0.997632 0.500515 Se\n0.446352 0.937063 0.642817 Se\n0.187968 0.197136 0.608228 Se\n0.748079 0.888895 0.250406 Se\n0.139763 0.522960 0.665245 Se\n0.160744 0.674533 0.563257 Se\n0.930177 0.936241 0.357202 Se\n0.236503 0.880371 0.748645 Se\n0.749981 0.390739 0.250013 Se\n0.641156 0.500260 0.332222 Se\n0.928006 0.420347 0.478043 Se\n0.674070 0.678075 0.442746 Se\n0.248573 0.390055 0.080765 Se\n0.639705 0.997826 0.501140 Se\n0.733670 0.379258 0.582726 Se\n0.427526 0.422487 0.191999 Se\n0.676357 0.172843 0.390931 Se\n0.145712 0.005324 0.166964 Se\n0.429664 0.926554 0.309113 Se\n0.175137 0.169403 0.273433 Se\n0.156883 0.498939 0.333291 Se\n0.167373 0.678288 0.227751 Se\n0.252320 0.907836 0.416756 Se\n0.920133 0.912393 0.018794 Se\n0.625784 0.485976 0.001667 Se\n0.922416 0.426878 0.140357 Se\n0.686083 0.680394 0.105991 Se\n0.657682 0.001869 0.166298 Se\n0.681203 0.176434 0.058767 Se\n0.138167 0.526973 0.997277 Se\n0.251389 0.906358 0.082530 Se\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Sm",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Sm",
"density": 6.929793960321645,
"density_atomic": 0.03959833688770748,
"volume": 2070.7940394702605,
"volume_molar": 15.208064866657201,
"formula_full": "Sm31 Cu3 Se48",
"formula_reduced": "Sm31(CuSe16)3",
"formula_anonymous": "A3B31C48",
"energy": -489.9693581199999,
"energy_per_atom": -5.975236074634146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.31335812,
"band_gap": 0.7063000000000006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0343556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.399000Z",
"spacegroup": 1
},
{
"id": "mp-1204935",
"created_at": "2022-09-04T14:42:12.027492Z",
"structure_string": "Dy4 Nb4 S14 O60\n1.0\n12.830089 0.000000 0.000000\n0.000000 12.830089 0.000000\n0.000000 0.000000 7.135028\nDy Nb S O\n4 4 14 60\ndirect\n0.198650 0.301350 0.407566 Dy\n0.301350 0.801350 0.592434 Dy\n0.801350 0.698650 0.407566 Dy\n0.698650 0.198650 0.592434 Dy\n0.360978 0.139022 0.019604 Nb\n0.139022 0.639022 0.980396 Nb\n0.639022 0.860978 0.019604 Nb\n0.860978 0.360978 0.980396 Nb\n0.500000 0.000000 0.653362 S\n0.000000 0.500000 0.346638 S\n0.623882 0.123882 0.106333 S\n0.876118 0.623882 0.893667 S\n0.376118 0.876118 0.106333 S\n0.123882 0.376118 0.893667 S\n0.435581 0.323186 0.699317 S\n0.064419 0.823186 0.300683 S\n0.564419 0.676814 0.699317 S\n0.935581 0.176814 0.300683 S\n0.323186 0.564419 0.300683 S\n0.176814 0.064419 0.699317 S\n0.676814 0.435581 0.300683 S\n0.823186 0.935581 0.699317 S\n0.297537 0.202463 0.209616 O\n0.202463 0.702463 0.790384 O\n0.702463 0.797537 0.209616 O\n0.797537 0.297537 0.790384 O\n0.432328 0.932328 0.539252 O\n0.067672 0.432328 0.460748 O\n0.567672 0.067672 0.539252 O\n0.932328 0.567672 0.460748 O\n0.433493 0.066507 0.775561 O\n0.066507 0.566507 0.224439 O\n0.566507 0.933493 0.775561 O\n0.933493 0.433493 0.224439 O\n0.656551 0.156551 0.920678 O\n0.843449 0.656551 0.079322 O\n0.343449 0.843449 0.920678 O\n0.156551 0.343449 0.079322 O\n0.676848 0.176848 0.260178 O\n0.823152 0.676848 0.739822 O\n0.323152 0.823152 0.260178 O\n0.176848 0.323152 0.739822 O\n0.508612 0.142476 0.130879 O\n0.991388 0.642476 0.869121 O\n0.491388 0.857524 0.130879 O\n0.008612 0.357524 0.869121 O\n0.142476 0.491388 0.869121 O\n0.357524 0.991388 0.130879 O\n0.857524 0.508612 0.869121 O\n0.642476 0.008612 0.130879 O\n0.368203 0.288359 0.544384 O\n0.131797 0.788359 0.455616 O\n0.631797 0.711641 0.544384 O\n0.868203 0.211641 0.455616 O\n0.288359 0.631797 0.455616 O\n0.211641 0.131797 0.544384 O\n0.711641 0.368203 0.455616 O\n0.788359 0.868203 0.544384 O\n0.543847 0.289833 0.672173 O\n0.956153 0.789833 0.327827 O\n0.456153 0.710167 0.672173 O\n0.043847 0.210167 0.327827 O\n0.289833 0.456153 0.327827 O\n0.210167 0.956153 0.672173 O\n0.710167 0.543847 0.327827 O\n0.789833 0.043847 0.672173 O\n0.424991 0.435710 0.727340 O\n0.075009 0.935710 0.272660 O\n0.575009 0.564290 0.727340 O\n0.924991 0.064290 0.272660 O\n0.435710 0.575009 0.272660 O\n0.064290 0.075009 0.727340 O\n0.564290 0.424991 0.272660 O\n0.935710 0.924991 0.727340 O\n0.394670 0.270354 0.879231 O\n0.105330 0.770354 0.120769 O\n0.605330 0.729646 0.879231 O\n0.894670 0.229646 0.120769 O\n0.270354 0.605330 0.120769 O\n0.229646 0.105330 0.879231 O\n0.729646 0.394670 0.120769 O\n0.770354 0.894670 0.879231 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Dy",
"Nb",
"S",
"O"
],
"chemical_system": "Dy-Nb-O-S",
"density": 3.436288489265343,
"density_atomic": 0.06981662207779202,
"volume": 1174.5054051545612,
"volume_molar": 8.625654723440972,
"formula_full": "Dy4 Nb4 S14 O60",
"formula_reduced": "Dy2Nb2S7O30",
"formula_anonymous": "A2B2C7D30",
"energy": -599.42560527,
"energy_per_atom": -7.31006835695122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.20560527,
"band_gap": 0.1207,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0356859,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.267000Z",
"spacegroup": 113
},
{
"id": "mp-1225269",
"created_at": "2022-09-04T14:41:07.318696Z",
"structure_string": "Ge16 H24 C4 N4 O34\n1.0\n6.748404 0.000000 -3.921978\n0.000000 -19.575896 0.000000\n-6.709307 0.000000 -3.853709\nGe H C N O\n16 24 4 4 34\ndirect\n0.735093 0.170533 0.629111 Ge\n0.264907 0.670533 0.370889 Ge\n0.820563 0.151114 0.047564 Ge\n0.179437 0.651114 0.952436 Ge\n0.040824 0.407508 0.549231 Ge\n0.959176 0.907508 0.450769 Ge\n0.389908 0.159954 0.712271 Ge\n0.610092 0.659954 0.287729 Ge\n0.764352 0.332834 0.682196 Ge\n0.235648 0.832834 0.317804 Ge\n0.870670 0.308589 0.147850 Ge\n0.129330 0.808589 0.852150 Ge\n0.036788 0.577744 0.543687 Ge\n0.963212 0.077744 0.456313 Ge\n0.435604 0.320662 0.801498 Ge\n0.564396 0.820662 0.198502 Ge\n0.788137 0.493412 0.043405 H\n0.211863 0.993412 0.956595 H\n0.638853 0.603947 0.738822 H\n0.361147 0.103947 0.261178 H\n0.359809 0.492168 0.098714 H\n0.640191 0.992168 0.901286 H\n0.764226 0.492013 0.800778 H\n0.235774 0.992013 0.199222 H\n0.829021 0.605480 0.977580 H\n0.170979 0.105480 0.022420 H\n0.590989 0.602859 0.927976 H\n0.409011 0.102859 0.072024 H\n0.473923 0.492323 0.362019 H\n0.526077 0.992323 0.637981 H\n0.248360 0.377698 0.098939 H\n0.751640 0.877698 0.901061 H\n0.211409 0.491771 0.213920 H\n0.788591 0.991771 0.786080 H\n0.547558 0.488997 0.825399 H\n0.452442 0.988997 0.174601 H\n0.821999 0.250882 0.887136 H\n0.178001 0.750882 0.112864 H\n0.349210 0.378136 0.341746 H\n0.650790 0.878136 0.658254 H\n0.697273 0.509501 0.887853 C\n0.302727 0.009501 0.112147 C\n0.348876 0.471520 0.224836 C\n0.651124 0.971520 0.775164 C\n0.688293 0.585656 0.881921 N\n0.311707 0.085656 0.118079 N\n0.362798 0.397236 0.226542 N\n0.637202 0.897236 0.773458 N\n0.563692 0.127210 0.956930 O\n0.436308 0.627210 0.043070 O\n0.028744 0.358771 0.352337 O\n0.971256 0.858771 0.647663 O\n0.786409 0.255607 0.570852 O\n0.213591 0.755607 0.429148 O\n0.301482 0.242595 0.724806 O\n0.698518 0.742595 0.275194 O\n0.191786 0.104342 0.657699 O\n0.808214 0.604342 0.342301 O\n0.693887 0.226864 0.841826 O\n0.306113 0.726864 0.158174 O\n0.525912 0.352012 0.644128 O\n0.474088 0.852012 0.355872 O\n0.762638 0.122427 0.447221 O\n0.237362 0.622427 0.552779 O\n0.476163 0.147534 0.537675 O\n0.523837 0.647534 0.462325 O\n0.905746 0.129646 0.869609 O\n0.094254 0.629646 0.130391 O\n0.059287 0.492073 0.485987 O\n0.940713 0.992073 0.514013 O\n0.950843 0.083038 0.223081 O\n0.049157 0.583038 0.776919 O\n0.254666 0.382002 0.770414 O\n0.745334 0.882002 0.229586 O\n0.836610 0.402002 0.588538 O\n0.163390 0.902002 0.411462 O\n0.618724 0.329507 0.057747 O\n0.381276 0.829507 0.942253 O\n0.939648 0.221666 0.222149 O\n0.060352 0.721666 0.777851 O\n0.932798 0.328707 0.953204 O\n0.067202 0.828707 0.046796 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ge",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ge-H-N-O",
"density": 2.9742089633250557,
"density_atomic": 0.0800614236651443,
"volume": 1024.2136130749282,
"volume_molar": 7.521900666152919,
"formula_full": "Ge16 H24 C4 N4 O34",
"formula_reduced": "Ge8H12C2N2O17",
"formula_anonymous": "A2B2C8D12E17",
"energy": -505.76432951,
"energy_per_atom": -6.167857676951219,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.96232951,
"band_gap": 0.6418,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.506000Z",
"spacegroup": 4
},
{
"id": "mp-1195119",
"created_at": "2022-09-04T14:46:14.374726Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n21.741421 0.000000 0.000000\n0.000000 7.255330 0.000000\n0.000000 0.612223 7.361544\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.201474 0.183198 0.316925 V\n0.701474 0.816802 0.683075 V\n0.620133 0.398281 0.364957 V\n0.120133 0.601719 0.635043 V\n0.415271 0.021567 0.664099 V\n0.915271 0.978433 0.335901 V\n0.498125 0.646272 0.354304 V\n0.998125 0.353728 0.645696 V\n0.116089 0.101849 0.697484 V\n0.616089 0.898151 0.302516 V\n0.001407 0.845013 0.700667 V\n0.501407 0.154987 0.299333 V\n0.071456 0.366722 0.195702 H\n0.571456 0.633278 0.804298 H\n0.060772 0.581145 0.144878 H\n0.560772 0.418855 0.855122 H\n0.429090 0.523821 0.875388 Pb\n0.929090 0.476179 0.124612 Pb\n0.359768 0.931007 0.160710 Pb\n0.859768 0.068993 0.839290 Pb\n0.259648 0.286982 0.816935 Pb\n0.759648 0.713018 0.183065 Pb\n0.197913 0.701465 0.108317 Pb\n0.697913 0.298535 0.891683 Pb\n0.334181 0.421169 0.309720 Se\n0.834181 0.578831 0.690280 Se\n0.284698 0.786550 0.669843 Se\n0.784698 0.213450 0.330157 Se\n0.558432 0.997460 0.818902 Se\n0.058432 0.002540 0.181098 Se\n0.347135 0.903703 0.551520 O\n0.847135 0.096297 0.448480 O\n0.382782 0.210319 0.738810 O\n0.882782 0.789681 0.261190 O\n0.279398 0.901741 0.864038 O\n0.779398 0.098259 0.135962 O\n0.503802 0.068436 0.647379 O\n0.003802 0.931564 0.352621 O\n0.419158 0.865930 0.853873 O\n0.919158 0.134070 0.146127 O\n0.187119 0.131905 0.579161 O\n0.687119 0.868095 0.420839 O\n0.428367 0.101696 0.396865 O\n0.928367 0.898304 0.603135 O\n0.522680 0.390790 0.370377 O\n0.022680 0.609210 0.629623 O\n0.464296 0.663130 0.554148 O\n0.964296 0.336870 0.445852 O\n0.337597 0.315925 0.109560 O\n0.837597 0.684075 0.890440 O\n0.271945 0.303031 0.427522 O\n0.771945 0.696969 0.572478 O\n0.237913 0.005480 0.230055 O\n0.737913 0.994520 0.769945 O\n0.319296 0.579256 0.743385 O\n0.819296 0.420744 0.256615 O\n0.194965 0.355507 0.148793 O\n0.694965 0.644493 0.851207 O\n0.440845 0.644475 0.193616 O\n0.940845 0.355525 0.806384 O\n0.090651 0.795923 0.153580 O\n0.590651 0.204077 0.846420 O\n0.981919 0.796125 0.914960 O\n0.481919 0.203875 0.085040 O\n0.596380 0.150832 0.318675 O\n0.096380 0.849168 0.681325 O\n0.611426 0.889376 0.678357 O\n0.111426 0.110624 0.321643 O\n0.140604 0.104729 0.908089 O\n0.640604 0.895271 0.091911 O\n0.177465 0.564108 0.793344 O\n0.677465 0.435892 0.206656 O\n0.301328 0.635113 0.245992 O\n0.801328 0.364887 0.754008 O\n0.024897 0.100551 0.707189 O\n0.524897 0.899449 0.292811 O\n0.090464 0.353233 0.639685 O\n0.590464 0.646767 0.360315 O\n0.656256 0.376551 0.562462 O\n0.156256 0.623449 0.437538 O\n0.047788 0.455129 0.115409 O\n0.547788 0.544871 0.884591 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"V",
"H",
"Pb",
"Se",
"O"
],
"chemical_system": "H-O-Pb-Se-V",
"density": 5.117470563280401,
"density_atomic": 0.0706154683386798,
"volume": 1161.2186668042575,
"volume_molar": 8.528075932481437,
"formula_full": "V12 H4 Pb8 Se6 O52",
"formula_reduced": "V6H2Pb4Se3O26",
"formula_anonymous": "A2B3C4D6E26",
"energy": -586.40015061,
"energy_per_atom": -7.151221348902439,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.27615061,
"band_gap": 2.2252,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.082000Z",
"spacegroup": 4
},
{
"id": "mp-1246261",
"created_at": "2022-09-04T14:40:24.255038Z",
"structure_string": "Na30 Os14 N38\n1.0\n6.238803 -0.037729 -0.029025\n-2.138353 11.495213 0.133386\n-1.395492 -0.241220 17.757389\nNa Os N\n30 14 38\ndirect\n0.529347 0.626349 0.442670 Na\n0.470653 0.373651 0.557330 Na\n0.594623 0.129103 0.641017 Na\n0.405377 0.870897 0.358983 Na\n0.727687 0.032190 0.202992 Na\n0.272313 0.967810 0.797008 Na\n0.902487 0.030287 0.394401 Na\n0.097513 0.969713 0.605599 Na\n0.825193 0.788677 0.286374 Na\n0.174807 0.211323 0.713626 Na\n0.826942 0.159277 0.830507 Na\n0.173058 0.840723 0.169493 Na\n0.872278 0.908185 0.887215 Na\n0.127722 0.091815 0.112785 Na\n0.713888 0.089081 0.006350 Na\n0.286112 0.910919 0.993650 Na\n0.598027 0.896297 0.535299 Na\n0.401973 0.103703 0.464701 Na\n0.673945 0.495957 0.287410 Na\n0.326055 0.504043 0.712590 Na\n0.989342 0.349889 0.020945 Na\n0.010658 0.650111 0.979055 Na\n0.883889 0.659991 0.793626 Na\n0.116111 0.340009 0.206374 Na\n0.783519 0.264105 0.370205 Na\n0.216481 0.735895 0.629795 Na\n0.558301 0.358492 0.844115 Na\n0.441699 0.641508 0.155885 Na\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.605794 0.264018 0.130839 Os\n0.394206 0.735982 0.869161 Os\n0.814470 0.391439 0.696491 Os\n0.185530 0.608561 0.303509 Os\n0.710342 0.644468 0.611082 Os\n0.289658 0.355532 0.388918 Os\n0.999509 0.782528 0.454253 Os\n0.000491 0.217472 0.545747 Os\n0.916239 0.552455 0.133804 Os\n0.083761 0.447545 0.866196 Os\n0.689674 0.886266 0.716436 Os\n0.310326 0.113734 0.283564 Os\n0.708016 0.808029 0.054827 Os\n0.291984 0.191971 0.945173 Os\n0.850917 0.209333 0.118397 N\n0.149083 0.790667 0.881603 N\n0.892937 0.304472 0.616215 N\n0.107063 0.695528 0.383785 N\n0.562107 0.072511 0.324720 N\n0.437893 0.927489 0.675280 N\n0.607930 0.784162 0.793383 N\n0.392070 0.215838 0.206617 N\n0.710632 0.420905 0.162013 N\n0.289368 0.579095 0.837987 N\n0.572910 0.405184 0.414131 N\n0.427090 0.594816 0.585869 N\n0.783752 0.097838 0.517900 N\n0.216248 0.902162 0.482100 N\n0.901191 0.675951 0.528211 N\n0.098809 0.324049 0.471789 N\n0.972131 0.902611 0.060728 N\n0.027869 0.097389 0.939272 N\n0.750874 0.830575 0.418880 N\n0.249126 0.169425 0.581120 N\n0.808693 0.809396 0.640461 N\n0.191307 0.190604 0.359539 N\n0.855579 0.472239 0.913025 N\n0.144421 0.527761 0.086975 N\n0.594593 0.797280 0.953879 N\n0.405407 0.202720 0.046121 N\n0.749568 0.660222 0.084346 N\n0.250432 0.339778 0.915654 N\n0.898632 0.009742 0.747912 N\n0.101368 0.990258 0.252088 N\n0.988728 0.655556 0.224078 N\n0.011272 0.344444 0.775922 N\n0.868317 0.548380 0.671499 N\n0.131683 0.451620 0.328501 N\n0.534311 0.341691 0.713311 N\n0.465689 0.658309 0.286689 N\n0.524552 0.862299 0.112745 N\n0.475448 0.137701 0.887255 N\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Na",
"Os",
"N"
],
"chemical_system": "N-Na-Os",
"density": 5.072749901583487,
"density_atomic": 0.06447605230777242,
"volume": 1271.7900222640508,
"volume_molar": 9.340120160045913,
"formula_full": "Na30 Os14 N38",
"formula_reduced": "Na15Os7N19",
"formula_anonymous": "A7B15C19",
"energy": -523.49266271,
"energy_per_atom": -6.384056862317073,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.77466271,
"band_gap": 0.0514000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001773,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.232000Z",
"spacegroup": 2
},
{
"id": "mp-1202258",
"created_at": "2022-09-04T14:40:21.741932Z",
"structure_string": "Nd4 Nb4 S14 O60\n1.0\n13.018713 0.000000 0.000000\n0.000000 13.018713 0.000000\n0.000000 0.000000 7.277835\nNd Nb S O\n4 4 14 60\ndirect\n0.199299 0.300701 0.407594 Nd\n0.300701 0.800701 0.592406 Nd\n0.800701 0.699299 0.407594 Nd\n0.699299 0.199299 0.592406 Nd\n0.362848 0.137152 0.016202 Nb\n0.137152 0.637152 0.983798 Nb\n0.637152 0.862848 0.016202 Nb\n0.862848 0.362848 0.983798 Nb\n0.500000 0.000000 0.655528 S\n0.000000 0.500000 0.344472 S\n0.622894 0.122894 0.102158 S\n0.877106 0.622894 0.897842 S\n0.377106 0.877106 0.102158 S\n0.122894 0.377106 0.897842 S\n0.435341 0.324503 0.709653 S\n0.064659 0.824503 0.290347 S\n0.564659 0.675497 0.709653 S\n0.935341 0.175497 0.290347 S\n0.324503 0.564659 0.290347 S\n0.175497 0.064659 0.709653 S\n0.675497 0.435341 0.290347 S\n0.824503 0.935341 0.709653 S\n0.302387 0.197613 0.206553 O\n0.197613 0.697613 0.793447 O\n0.697613 0.802387 0.206553 O\n0.802387 0.302387 0.793447 O\n0.433548 0.933548 0.542708 O\n0.066452 0.433548 0.457292 O\n0.566452 0.066452 0.542708 O\n0.933548 0.566452 0.457292 O\n0.434329 0.065671 0.775269 O\n0.065671 0.565671 0.224731 O\n0.565671 0.934329 0.775269 O\n0.934329 0.434329 0.224731 O\n0.656636 0.156636 0.921599 O\n0.843364 0.656636 0.078401 O\n0.343364 0.843364 0.921599 O\n0.156636 0.343364 0.078401 O\n0.674160 0.174160 0.254503 O\n0.825840 0.674160 0.745497 O\n0.325840 0.825840 0.254503 O\n0.174160 0.325840 0.745497 O\n0.508983 0.140721 0.123474 O\n0.991017 0.640721 0.876526 O\n0.491017 0.859279 0.123474 O\n0.008983 0.359279 0.876526 O\n0.140721 0.491017 0.876526 O\n0.359279 0.991017 0.123474 O\n0.859279 0.508983 0.876526 O\n0.640721 0.008983 0.123474 O\n0.370577 0.292377 0.553838 O\n0.129423 0.792377 0.446162 O\n0.629423 0.707623 0.553838 O\n0.870577 0.207623 0.446162 O\n0.292377 0.629423 0.446162 O\n0.207623 0.129423 0.553838 O\n0.707623 0.370577 0.446162 O\n0.792377 0.870577 0.553838 O\n0.542664 0.293530 0.683407 O\n0.957336 0.793530 0.316593 O\n0.457336 0.706470 0.683407 O\n0.042664 0.206470 0.316593 O\n0.293530 0.457336 0.316593 O\n0.206470 0.957336 0.683407 O\n0.706470 0.542664 0.316593 O\n0.793530 0.042664 0.683407 O\n0.424294 0.434685 0.744161 O\n0.075706 0.934685 0.255839 O\n0.575706 0.565315 0.744161 O\n0.924294 0.065315 0.255839 O\n0.434685 0.575706 0.255839 O\n0.065315 0.075706 0.744161 O\n0.565315 0.424294 0.255839 O\n0.934685 0.924294 0.744161 O\n0.394230 0.267936 0.880935 O\n0.105770 0.767936 0.119065 O\n0.605770 0.732064 0.880935 O\n0.894230 0.232064 0.119065 O\n0.267936 0.605770 0.119065 O\n0.232064 0.105770 0.880935 O\n0.732064 0.394230 0.119065 O\n0.767936 0.894230 0.880935 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Nd",
"Nb",
"S",
"O"
],
"chemical_system": "Nb-Nd-O-S",
"density": 3.1736315446295205,
"density_atomic": 0.06647763201745716,
"volume": 1233.4976068110645,
"volume_molar": 9.058897823584593,
"formula_full": "Nd4 Nb4 S14 O60",
"formula_reduced": "Nd2Nb2S7O30",
"formula_anonymous": "A2B2C7D30",
"energy": -600.09119314,
"energy_per_atom": -7.318185282195121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.87119314,
"band_gap": 0.1134,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0118758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.610000Z",
"spacegroup": 113
},
{
"id": "mp-1223988",
"created_at": "2022-09-04T14:40:19.046069Z",
"structure_string": "K2 Mo8 P16 O56\n1.0\n0.000000 0.000000 5.038495\n-10.841640 10.841640 2.519248\n-10.841640 -10.841640 -2.519248\nK Mo P O\n2 8 16 56\ndirect\n0.295491 0.250000 0.750000 K\n0.545491 0.750000 0.250000 K\n0.410022 0.279093 0.490247 Mo\n0.698867 0.220907 0.009753 Mo\n0.919775 0.490247 0.220907 Mo\n0.689115 0.009753 0.279093 Mo\n0.589341 0.719994 0.508606 Mo\n0.300730 0.780006 0.991394 Mo\n0.080735 0.508606 0.780006 Mo\n0.309336 0.991394 0.719994 Mo\n0.812358 0.390165 0.393767 P\n0.308756 0.109835 0.106233 P\n0.418591 0.393767 0.109835 P\n0.202523 0.106233 0.390165 P\n0.188658 0.609724 0.606280 P\n0.692102 0.890276 0.893720 P\n0.582379 0.606280 0.890276 P\n0.798382 0.893720 0.609724 P\n0.523534 0.440121 0.647479 P\n0.816176 0.059879 0.852521 P\n0.876055 0.647479 0.059879 P\n0.963655 0.852521 0.440121 P\n0.478151 0.559543 0.353412 P\n0.184282 0.940457 0.146588 P\n0.124739 0.353412 0.940457 P\n0.037694 0.146588 0.559543 P\n0.670345 0.488419 0.418706 O\n0.240059 0.011581 0.081294 O\n0.251640 0.418706 0.011581 O\n0.158764 0.081294 0.488419 O\n0.332556 0.513052 0.582644 O\n0.762964 0.986948 0.917356 O\n0.749912 0.582644 0.986948 O\n0.845608 0.917356 0.513052 O\n0.577316 0.357427 0.596321 O\n0.838423 0.142573 0.903679 O\n0.980995 0.596321 0.142573 O\n0.934744 0.903679 0.357427 O\n0.427999 0.643798 0.406276 O\n0.165522 0.856202 0.093724 O\n0.021724 0.406276 0.856202 O\n0.071797 0.093724 0.643798 O\n0.245420 0.200796 0.391322 O\n0.554893 0.299204 0.108678 O\n0.854097 0.391322 0.299204 O\n0.446215 0.108678 0.200796 O\n0.752019 0.799498 0.608820 O\n0.442697 0.700502 0.891180 O\n0.143199 0.608820 0.700502 O\n0.551517 0.891180 0.799498 O\n0.071969 0.375098 0.461260 O\n0.485807 0.124902 0.038740 O\n0.610708 0.461260 0.124902 O\n0.447067 0.038740 0.375098 O\n0.923332 0.627123 0.539982 O\n0.510473 0.872877 0.960018 O\n0.383350 0.539982 0.872877 O\n0.550456 0.960018 0.627123 O\n0.739823 0.179477 0.526663 O\n0.892638 0.320523 0.973337 O\n0.213160 0.526663 0.320523 O\n0.919301 0.973337 0.179477 O\n0.261910 0.817004 0.475917 O\n0.102996 0.682996 0.024083 O\n0.785993 0.475917 0.682996 O\n0.078913 0.024083 0.817004 O\n0.207515 0.221274 0.576735 O\n0.352054 0.278726 0.923265 O\n0.630780 0.576735 0.278726 O\n0.428790 0.923265 0.221274 O\n0.788723 0.777515 0.426194 O\n0.640044 0.722485 0.073806 O\n0.362530 0.426194 0.722485 O\n0.566238 0.073806 0.777515 O\n0.616712 0.327933 0.404728 O\n0.039916 0.172067 0.095272 O\n0.211984 0.404728 0.172067 O\n0.944645 0.095272 0.327933 O\n0.385975 0.672339 0.594186 O\n0.964128 0.827661 0.905814 O\n0.791789 0.594186 0.827661 O\n0.058314 0.905814 0.672339 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"K",
"Mo",
"P",
"O"
],
"chemical_system": "K-Mo-O-P",
"density": 3.136500657042137,
"density_atomic": 0.06922979732639115,
"volume": 1184.4610726419203,
"volume_molar": 8.698769883158816,
"formula_full": "K2 Mo8 P16 O56",
"formula_reduced": "KMo4(P2O7)4",
"formula_anonymous": "AB4C8D28",
"energy": -659.5513956799999,
"energy_per_atom": -8.043309703414634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -595.46339568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.293000Z",
"spacegroup": 80
},
{
"id": "mp-758772",
"created_at": "2022-09-04T14:40:16.291031Z",
"structure_string": "Li16 Ni22 O44\n1.0\n-7.478681 -0.000220 -0.042239\n-2.771492 -7.148914 -0.046680\n-1.448733 -1.089484 13.894643\nLi Ni O\n16 22 44\ndirect\n0.868785 0.806540 0.407187 Li\n0.686839 0.900045 0.947923 Li\n0.902125 0.553552 0.277374 Li\n0.963919 0.271465 0.130521 Li\n0.782618 0.366805 0.682784 Li\n0.490772 0.995968 0.501959 Li\n0.828049 0.090003 0.547106 Li\n0.371367 0.814055 0.906275 Li\n0.573670 0.470512 0.235617 Li\n0.401051 0.551593 0.776872 Li\n0.630101 0.181444 0.085886 Li\n0.442426 0.277406 0.635979 Li\n0.195753 0.898114 0.449206 Li\n0.007736 0.000833 0.997017 Li\n0.272653 0.367858 0.182200 Li\n0.078862 0.466664 0.734431 Li\n0.933993 0.908421 0.205007 Ni\n0.751925 0.995753 0.750882 Ni\n0.975725 0.640433 0.070103 Ni\n0.795897 0.728071 0.610186 Ni\n0.841568 0.450768 0.477699 Ni\n0.885291 0.181361 0.338255 Ni\n0.705316 0.272505 0.884667 Ni\n0.611429 0.820994 0.157641 Ni\n0.433191 0.911389 0.702753 Ni\n0.658561 0.542988 0.024890 Ni\n0.480639 0.633305 0.569999 Ni\n0.521383 0.369706 0.430733 Ni\n0.337818 0.451639 0.976239 Ni\n0.251428 0.999181 0.249135 Ni\n0.571360 0.089597 0.298516 Ni\n0.387861 0.178955 0.840443 Ni\n0.292389 0.727716 0.111661 Ni\n0.113822 0.818541 0.660300 Ni\n0.159126 0.548034 0.526456 Ni\n0.202668 0.272639 0.387978 Ni\n0.019387 0.368422 0.931204 Ni\n0.072158 0.090706 0.795607 Ni\n0.983914 0.803674 0.536986 O\n0.911619 0.746443 0.721245 O\n0.850593 0.631966 0.964264 O\n0.961520 0.481563 0.596661 O\n0.902389 0.336413 0.809868 O\n0.806313 0.891917 0.088233 O\n0.625890 0.977439 0.625180 O\n0.950091 0.071576 0.684735 O\n0.743998 0.844182 0.279656 O\n0.549562 0.931313 0.819445 O\n0.879877 0.026027 0.870885 O\n0.789637 0.567780 0.146738 O\n0.690041 0.714920 0.498274 O\n0.607821 0.642186 0.676132 O\n0.720436 0.426937 0.355758 O\n0.816001 0.288572 0.014960 O\n0.527325 0.519718 0.903756 O\n0.654694 0.372787 0.549479 O\n0.761314 0.173701 0.228581 O\n0.575593 0.248308 0.763697 O\n0.697122 0.101876 0.406887 O\n0.486621 0.790666 0.038079 O\n0.516193 0.182321 0.949800 O\n0.311146 0.889051 0.590187 O\n0.412680 0.748943 0.220305 O\n0.246249 0.844979 0.778609 O\n0.353045 0.625566 0.463271 O\n0.456175 0.476624 0.096550 O\n0.272569 0.564475 0.651157 O\n0.168566 0.720052 0.004466 O\n0.406325 0.336078 0.312158 O\n0.237045 0.427279 0.857943 O\n0.336107 0.298336 0.504670 O\n0.122377 0.973190 0.128703 O\n0.453483 0.077629 0.186749 O\n0.260478 0.179650 0.732090 O\n0.053794 0.934945 0.320799 O\n0.375655 0.026804 0.372736 O\n0.194565 0.097210 0.904170 O\n0.100661 0.647731 0.179258 O\n0.028097 0.518081 0.403141 O\n0.140291 0.395670 0.054818 O\n0.075926 0.249531 0.264554 O\n0.999384 0.186432 0.448731 O\n",
"nsites": 82,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.703869193394871,
"density_atomic": 0.11028158009152773,
"volume": 743.5511889831869,
"volume_molar": 5.460695027222089,
"formula_full": "Li16 Ni22 O44",
"formula_reduced": "Li8(NiO2)11",
"formula_anonymous": "A8B11C22",
"energy": -484.44883401,
"energy_per_atom": -5.907912609878049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.31883401,
"band_gap": 0.1948000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.054000Z",
"spacegroup": 1
},
{
"id": "mp-1199472",
"created_at": "2022-09-04T14:40:34.629847Z",
"structure_string": "H28 Pb12 C16 O26\n1.0\n7.429857 0.000000 0.000000\n-0.015341 11.930397 0.000000\n-2.412449 -5.565395 12.825735\nH Pb C O\n28 12 16 26\ndirect\n0.294064 0.550044 0.345363 H\n0.705936 0.449956 0.654637 H\n0.082763 0.525729 0.342642 H\n0.917237 0.474271 0.657358 H\n0.862027 0.544469 0.461773 H\n0.137973 0.455531 0.538227 H\n0.719744 0.666921 0.471608 H\n0.280256 0.333079 0.528392 H\n0.629345 0.532365 0.476418 H\n0.370655 0.467635 0.523582 H\n0.453814 0.323867 0.355931 H\n0.546186 0.676133 0.644069 H\n0.334138 0.179682 0.320851 H\n0.665862 0.820318 0.679149 H\n0.577843 0.190071 0.333842 H\n0.422157 0.809929 0.666158 H\n0.136590 0.796107 0.542775 H\n0.863410 0.203893 0.457225 H\n0.933891 0.863624 0.510239 H\n0.066109 0.136376 0.489761 H\n0.156335 0.930075 0.520136 H\n0.843665 0.069925 0.479864 H\n0.599101 0.235776 0.636191 H\n0.400899 0.764224 0.363809 H\n0.619999 0.105176 0.666670 H\n0.380001 0.894824 0.333330 H\n0.398196 0.157596 0.643468 H\n0.601804 0.842404 0.356532 H\n0.656992 0.413604 0.079980 Pb\n0.343008 0.586396 0.920020 Pb\n0.924049 0.223339 0.205019 Pb\n0.075951 0.776661 0.794981 Pb\n0.139881 0.407389 0.068406 Pb\n0.860119 0.592611 0.931594 Pb\n0.865283 0.089227 0.921287 Pb\n0.134717 0.910773 0.078713 Pb\n0.058213 0.277420 0.784249 Pb\n0.941787 0.722580 0.215751 Pb\n0.336107 0.089139 0.915284 Pb\n0.663893 0.910861 0.084716 Pb\n0.659468 0.516155 0.322845 C\n0.340532 0.483845 0.677155 C\n0.722409 0.566898 0.440081 C\n0.277591 0.433102 0.559919 C\n0.430338 0.208040 0.195795 C\n0.569662 0.791960 0.804205 C\n0.450947 0.225421 0.308595 C\n0.549053 0.774579 0.691405 C\n0.081082 0.961690 0.668512 C\n0.918918 0.038310 0.331488 C\n0.075117 0.883097 0.553512 C\n0.924883 0.116903 0.446488 C\n0.568663 0.269364 0.791824 C\n0.431337 0.730636 0.208176 C\n0.542945 0.186535 0.677218 C\n0.457055 0.813465 0.322782 C\n0.885619 0.285149 0.073912 O\n0.114381 0.714851 0.926088 O\n0.884052 0.035078 0.076652 O\n0.115948 0.964922 0.923348 O\n0.110860 0.462040 0.919356 O\n0.889140 0.537960 0.080644 O\n0.111317 0.215475 0.918474 O\n0.888683 0.784525 0.081526 O\n0.186372 0.586800 0.375310 O\n0.813628 0.413200 0.624691 O\n0.786323 0.488697 0.266488 O\n0.213677 0.511303 0.733512 O\n0.491129 0.503483 0.284213 O\n0.508871 0.496517 0.715787 O\n0.269677 0.198135 0.142563 O\n0.730323 0.801865 0.857437 O\n0.573962 0.203440 0.155288 O\n0.426038 0.796560 0.844712 O\n0.428964 0.303353 0.834951 O\n0.571036 0.696647 0.165049 O\n0.732795 0.302507 0.843704 O\n0.267205 0.697493 0.156296 O\n0.243022 0.992841 0.725513 O\n0.756978 0.007159 0.274487 O\n0.933141 0.991356 0.701608 O\n0.066859 0.008644 0.298392 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"H",
"Pb",
"C",
"O"
],
"chemical_system": "C-H-O-Pb",
"density": 4.561131403718683,
"density_atomic": 0.07212672934803163,
"volume": 1136.8878187215043,
"volume_molar": 8.349388381305198,
"formula_full": "H28 Pb12 C16 O26",
"formula_reduced": "H14Pb6C8O13",
"formula_anonymous": "A6B8C13D14",
"energy": -499.6127815100001,
"energy_per_atom": -6.092838798902441,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -481.75078151,
"band_gap": 2.9566,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1202073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.901000Z",
"spacegroup": 2
}
]
}