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&page=10378",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10376",
"results": [
{
"id": "mp-774374",
"created_at": "2022-09-04T14:42:25.438804Z",
"structure_string": "Na24 Fe8 O32\n1.0\n8.920567 0.000000 0.000000\n0.000000 10.026859 0.000000\n0.000000 0.000000 10.389323\nNa Fe O\n24 8 32\ndirect\n0.040800 0.128639 0.903470 Na\n0.040800 0.628639 0.596530 Na\n0.119946 0.538064 0.143375 Na\n0.119946 0.038064 0.356625 Na\n0.214270 0.230226 0.622863 Na\n0.214270 0.730226 0.877137 Na\n0.285730 0.230226 0.122863 Na\n0.285730 0.730226 0.377137 Na\n0.380054 0.538064 0.643375 Na\n0.380054 0.038064 0.856625 Na\n0.459200 0.628639 0.096530 Na\n0.459200 0.128639 0.403470 Na\n0.540800 0.871361 0.596530 Na\n0.540800 0.371361 0.903470 Na\n0.619946 0.461936 0.356625 Na\n0.619946 0.961936 0.143375 Na\n0.714270 0.269774 0.622863 Na\n0.714270 0.769774 0.877137 Na\n0.785730 0.269774 0.122863 Na\n0.785730 0.769774 0.377137 Na\n0.880054 0.961936 0.643375 Na\n0.880054 0.461936 0.856625 Na\n0.959200 0.871361 0.096530 Na\n0.959200 0.371361 0.403470 Na\n0.206960 0.903585 0.617802 Fe\n0.206960 0.403585 0.882198 Fe\n0.293040 0.903585 0.117802 Fe\n0.293040 0.403585 0.382198 Fe\n0.706960 0.596415 0.617802 Fe\n0.706960 0.096415 0.882198 Fe\n0.793040 0.596415 0.117802 Fe\n0.793040 0.096415 0.382198 Fe\n0.087588 0.843573 0.498002 O\n0.087588 0.343573 0.001998 O\n0.125403 0.482752 0.751191 O\n0.125403 0.982752 0.748809 O\n0.176270 0.028598 0.062867 O\n0.176270 0.528598 0.437133 O\n0.197777 0.758453 0.159609 O\n0.197777 0.258453 0.340391 O\n0.302223 0.758453 0.659609 O\n0.302223 0.258453 0.840391 O\n0.323730 0.028598 0.562867 O\n0.323730 0.528598 0.937133 O\n0.374597 0.982752 0.248809 O\n0.374597 0.482752 0.251191 O\n0.412412 0.843573 0.998002 O\n0.412412 0.343573 0.501998 O\n0.587588 0.656427 0.498002 O\n0.587588 0.156427 0.001998 O\n0.625403 0.517248 0.748809 O\n0.625403 0.017248 0.751191 O\n0.676270 0.471402 0.062867 O\n0.676270 0.971402 0.437133 O\n0.697777 0.741547 0.159609 O\n0.697777 0.241547 0.340391 O\n0.802223 0.241547 0.840391 O\n0.802223 0.741547 0.659609 O\n0.823730 0.471402 0.562867 O\n0.823730 0.971402 0.937133 O\n0.874597 0.517248 0.248809 O\n0.874597 0.017248 0.251191 O\n0.912412 0.656427 0.998002 O\n0.912412 0.156427 0.501998 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 2.699130291795009,
"density_atomic": 0.06887083654135122,
"volume": 929.2757749729569,
"volume_molar": 8.744108627726925,
"formula_full": "Na24 Fe8 O32",
"formula_reduced": "Na3FeO4",
"formula_anonymous": "AB3C4",
"energy": -354.13488205,
"energy_per_atom": -5.53335753203125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.10288205,
"band_gap": 0.4108,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.987774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.681000Z",
"spacegroup": 61
},
{
"id": "mp-40484",
"created_at": "2022-09-04T14:41:58.913396Z",
"structure_string": "Na2 Nd6 Ti4 Sb4 O28\n1.0\n7.382235 0.000000 0.000000\n0.000000 7.433277 0.000000\n0.000000 7.367685 10.472835\nNa Nd Ti Sb O\n2 6 4 4 28\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.270553 0.000000 0.750000 Nd\n0.257975 0.500000 0.750000 Nd\n0.742025 0.500000 0.250000 Nd\n0.000000 0.500000 0.000000 Nd\n0.729447 0.000000 0.250000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.762132 0.000000 0.750000 Ti\n0.237868 0.000000 0.250000 Ti\n0.244937 0.500000 0.250000 Sb\n0.755063 0.500000 0.750000 Sb\n0.500000 0.000000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.248619 0.628563 0.872895 O\n0.053308 0.071596 0.122409 O\n0.249899 0.075598 0.924441 O\n0.751381 0.628563 0.372895 O\n0.046266 0.678153 0.122821 O\n0.554865 0.056463 0.630924 O\n0.946692 0.071596 0.622409 O\n0.046266 0.321847 0.377179 O\n0.768199 0.681054 0.819249 O\n0.750101 0.075598 0.424441 O\n0.231801 0.318946 0.180751 O\n0.249899 0.924402 0.575559 O\n0.548997 0.672885 0.627715 O\n0.053308 0.928404 0.377591 O\n0.953734 0.678153 0.622821 O\n0.548997 0.327115 0.872285 O\n0.445135 0.056463 0.130924 O\n0.953734 0.321847 0.877179 O\n0.768199 0.318946 0.680751 O\n0.231801 0.681054 0.319249 O\n0.248619 0.371437 0.627105 O\n0.750101 0.924402 0.075559 O\n0.554865 0.943537 0.869076 O\n0.451003 0.672885 0.127715 O\n0.946692 0.928404 0.877591 O\n0.451003 0.327115 0.372285 O\n0.751381 0.371437 0.127105 O\n0.445135 0.943537 0.369076 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Ti",
"Sb",
"O"
],
"chemical_system": "Na-Nd-O-Sb-Ti",
"density": 5.888495780628071,
"density_atomic": 0.07656322740127444,
"volume": 574.6884175792673,
"volume_molar": 7.865578508645467,
"formula_full": "Na2 Nd6 Ti4 Sb4 O28",
"formula_reduced": "NaNd3Ti2(SbO7)2",
"formula_anonymous": "AB2C2D3E14",
"energy": -354.15453477,
"energy_per_atom": -8.048966699318182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.91853477,
"band_gap": 2.1182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.286000Z",
"spacegroup": 13
},
{
"id": "mp-542459",
"created_at": "2022-09-04T14:42:17.796177Z",
"structure_string": "Ba4 Ga8 Ge8 O32\n1.0\n6.861753 6.998196 0.000000\n-6.861753 6.998196 0.000000\n0.000000 1.713743 8.859899\nBa Ga Ge O\n4 8 8 32\ndirect\n0.932742 0.433439 0.792253 Ba\n0.566561 0.067258 0.707747 Ba\n0.067258 0.566561 0.207747 Ba\n0.433439 0.932742 0.292253 Ba\n0.201933 0.067333 0.614275 Ga\n0.932667 0.798067 0.885725 Ga\n0.798067 0.932667 0.385725 Ga\n0.067333 0.201933 0.114275 Ga\n0.703675 0.448546 0.473018 Ga\n0.551454 0.296325 0.026982 Ga\n0.296325 0.551454 0.526982 Ga\n0.448546 0.703675 0.973018 Ga\n0.711940 0.571603 0.103150 Ge\n0.428397 0.288060 0.396850 Ge\n0.288060 0.428397 0.896850 Ge\n0.571603 0.711940 0.603150 Ge\n0.211682 0.942052 0.980663 Ge\n0.057948 0.788318 0.519337 Ge\n0.788318 0.057948 0.019337 Ge\n0.942052 0.211682 0.480663 Ge\n0.872323 0.630118 0.997206 O\n0.369882 0.127677 0.502794 O\n0.127677 0.369882 0.002794 O\n0.630118 0.872323 0.497206 O\n0.852233 0.354731 0.547654 O\n0.645269 0.147767 0.952346 O\n0.147767 0.645269 0.452346 O\n0.354731 0.852233 0.047654 O\n0.771195 0.521667 0.278580 O\n0.478333 0.228805 0.221420 O\n0.228805 0.478333 0.721420 O\n0.521667 0.771195 0.778580 O\n0.267895 0.026201 0.797785 O\n0.973799 0.732105 0.702215 O\n0.732105 0.973799 0.202215 O\n0.026201 0.267895 0.297785 O\n0.574031 0.687635 0.111435 O\n0.312365 0.425969 0.388565 O\n0.425969 0.312365 0.888565 O\n0.687635 0.574031 0.611435 O\n0.055090 0.184989 0.619619 O\n0.815011 0.944910 0.880381 O\n0.944910 0.815011 0.380381 O\n0.184989 0.055090 0.119619 O\n0.679192 0.435727 0.001352 O\n0.564273 0.320808 0.498648 O\n0.320808 0.564273 0.998648 O\n0.435727 0.679192 0.501352 O\n0.178642 0.921625 0.507663 O\n0.078375 0.821358 0.992337 O\n0.821358 0.078375 0.492337 O\n0.921625 0.178642 0.007663 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ba-Ga-Ge-O",
"density": 4.293682107241182,
"density_atomic": 0.0611115634023821,
"volume": 850.9027932669951,
"volume_molar": 9.854339219482743,
"formula_full": "Ba4 Ga8 Ge8 O32",
"formula_reduced": "BaGa2(GeO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -354.16711853,
"energy_per_atom": -6.810906125576922,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.18311853,
"band_gap": 3.2617,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.558000Z",
"spacegroup": 15
},
{
"id": "mp-1075954",
"created_at": "2022-09-04T14:47:03.750609Z",
"structure_string": "La5 Sm3 Cr7 Fe1 O24\n1.0\n5.547061 5.547387 0.000000\n-5.547061 5.547387 0.000000\n0.000000 0.000732 7.844368\nLa Sm Cr Fe O\n5 3 7 1 24\ndirect\n0.250202 0.749792 0.749800 La\n0.749798 0.749798 0.749790 La\n0.250208 0.250208 0.749793 La\n0.749792 0.250202 0.749800 La\n0.250214 0.250214 0.250217 La\n0.250205 0.749796 0.250200 Sm\n0.749792 0.749792 0.250197 Sm\n0.749796 0.250205 0.250200 Sm\n0.500188 0.999797 0.000585 Cr\n0.999797 0.500188 0.000585 Cr\n0.500207 0.500207 0.000601 Cr\n0.999799 0.999799 0.499431 Cr\n0.500204 0.999793 0.499394 Cr\n0.999793 0.500204 0.499394 Cr\n0.500204 0.500204 0.499393 Cr\n0.999735 0.999735 0.000790 Fe\n0.999981 0.999981 0.749636 O\n0.500006 0.999982 0.749826 O\n0.999982 0.500006 0.749826 O\n0.500012 0.500012 0.749931 O\n0.999021 0.999021 0.250525 O\n0.501025 0.998980 0.250155 O\n0.998980 0.501025 0.250155 O\n0.501022 0.501022 0.250065 O\n0.999986 0.749520 0.001988 O\n0.500006 0.749840 0.002073 O\n0.999009 0.250417 0.001024 O\n0.501039 0.250160 0.001065 O\n0.999990 0.749838 0.497916 O\n0.500007 0.749932 0.497918 O\n0.998966 0.250160 0.498936 O\n0.501039 0.250058 0.498929 O\n0.250417 0.999009 0.001024 O\n0.749520 0.999986 0.001988 O\n0.250160 0.501039 0.001065 O\n0.749840 0.500006 0.002073 O\n0.250160 0.998966 0.498936 O\n0.749838 0.999990 0.497916 O\n0.250058 0.501039 0.498929 O\n0.749932 0.500007 0.497918 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Sm",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-La-O-Sm",
"density": 6.705220600004005,
"density_atomic": 0.08285536409484612,
"volume": 482.7689846877172,
"volume_molar": 7.268256950879294,
"formula_full": "La5 Sm3 Cr7 Fe1 O24",
"formula_reduced": "La5Sm3Cr7FeO24",
"formula_anonymous": "AB3C5D7E24",
"energy": -354.17118399000003,
"energy_per_atom": -8.85427959975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.43418398999995,
"band_gap": 2.1331999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 26.0102472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.070000Z",
"spacegroup": 8
},
{
"id": "mp-1212950",
"created_at": "2022-09-04T14:46:39.120459Z",
"structure_string": "Ga4 P6 H16 N6 O24\n1.0\n6.373831 5.241793 -2.486430\n6.373831 -5.241793 -2.486430\n0.018729 0.000000 -9.155208\nGa P H N O\n4 6 16 6 24\ndirect\n0.245736 0.090071 0.917699 Ga\n0.754264 0.909929 0.082301 Ga\n0.909929 0.754264 0.582301 Ga\n0.090071 0.245736 0.417699 Ga\n0.579519 0.836446 0.838190 P\n0.420481 0.163554 0.161810 P\n0.163554 0.420481 0.661810 P\n0.836446 0.579519 0.338190 P\n0.007749 0.992251 0.750000 P\n0.992251 0.007749 0.250000 P\n0.541524 0.771744 0.525243 H\n0.458476 0.228256 0.474757 H\n0.228256 0.458476 0.974757 H\n0.771744 0.541524 0.025243 H\n0.389114 0.897461 0.438826 H\n0.610886 0.102539 0.561174 H\n0.102539 0.610886 0.061174 H\n0.897461 0.389114 0.938826 H\n0.365111 0.866369 0.632889 H\n0.634889 0.133631 0.367111 H\n0.133631 0.634889 0.867111 H\n0.866369 0.365111 0.132889 H\n0.361011 0.708496 0.561597 H\n0.638989 0.291504 0.438403 H\n0.291504 0.638989 0.938403 H\n0.708496 0.361011 0.061597 H\n0.627040 0.372960 0.750000 N\n0.372960 0.627040 0.250000 N\n0.414817 0.811688 0.538416 N\n0.585183 0.188312 0.461584 N\n0.188312 0.585183 0.961584 N\n0.811688 0.414817 0.038416 N\n0.175752 0.982248 0.785840 O\n0.824248 0.017752 0.214160 O\n0.017752 0.824248 0.714160 O\n0.982248 0.175752 0.285840 O\n0.864254 0.028170 0.891650 O\n0.135746 0.971830 0.108350 O\n0.971830 0.135746 0.608350 O\n0.028170 0.864254 0.391650 O\n0.466509 0.010264 0.833454 O\n0.533491 0.989736 0.166546 O\n0.989736 0.533491 0.666546 O\n0.010264 0.466509 0.333454 O\n0.699422 0.865450 0.671179 O\n0.300578 0.134550 0.328821 O\n0.134550 0.300578 0.828821 O\n0.865450 0.699422 0.171179 O\n0.484958 0.700634 0.861883 O\n0.515042 0.299366 0.138117 O\n0.299366 0.515042 0.638117 O\n0.700634 0.484958 0.361883 O\n0.679840 0.784143 0.965542 O\n0.320160 0.215857 0.034458 O\n0.215857 0.320160 0.534458 O\n0.784143 0.679840 0.465542 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-N-O-P",
"density": 2.5776970914016135,
"density_atomic": 0.09161279343433275,
"volume": 611.2683381949303,
"volume_molar": 6.573471383466346,
"formula_full": "Ga4 P6 H16 N6 O24",
"formula_reduced": "Ga2P3H8(NO4)3",
"formula_anonymous": "A2B3C3D8E12",
"energy": -354.18201878,
"energy_per_atom": -6.3246789067857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.52801878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9997732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.108000Z",
"spacegroup": 15
},
{
"id": "mp-26985",
"created_at": "2022-09-04T14:45:02.899080Z",
"structure_string": "Li4 Fe6 P8 O28\n1.0\n7.933079 0.000000 0.000000\n0.000000 7.407092 0.000000\n0.000000 3.345932 9.087758\nLi Fe P O\n4 6 8 28\ndirect\n0.917980 0.295621 0.639090 Li\n0.082020 0.704379 0.360910 Li\n0.582020 0.295621 0.139090 Li\n0.417980 0.704379 0.860910 Li\n0.876909 0.193322 0.978371 Fe\n0.123091 0.806678 0.021629 Fe\n0.623091 0.193322 0.478371 Fe\n0.376909 0.806678 0.521629 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.449859 0.596926 0.282195 P\n0.205914 0.119264 0.194073 P\n0.550141 0.403074 0.717805 P\n0.294086 0.119264 0.694073 P\n0.794086 0.880736 0.805927 P\n0.949859 0.403074 0.217805 P\n0.050141 0.596926 0.782195 P\n0.705914 0.880736 0.305927 P\n0.790192 0.008267 0.641048 O\n0.495362 0.388401 0.299755 O\n0.876833 0.843193 0.381415 O\n0.995362 0.611599 0.200245 O\n0.376833 0.156807 0.118585 O\n0.391589 0.717406 0.124816 O\n0.608411 0.282594 0.875184 O\n0.123167 0.156807 0.618585 O\n0.866241 0.677954 0.808918 O\n0.133759 0.322046 0.191082 O\n0.891589 0.282594 0.375184 O\n0.581452 0.964432 0.390035 O\n0.209808 0.991733 0.358952 O\n0.290192 0.991733 0.858952 O\n0.504638 0.611599 0.700245 O\n0.671530 0.381703 0.601958 O\n0.828470 0.381703 0.101958 O\n0.418548 0.035568 0.609965 O\n0.709808 0.008267 0.141048 O\n0.366241 0.322046 0.691082 O\n0.633759 0.677954 0.308918 O\n0.918548 0.964432 0.890035 O\n0.623167 0.843193 0.881415 O\n0.081452 0.035568 0.109965 O\n0.004638 0.388401 0.799755 O\n0.171530 0.618297 0.898042 O\n0.328470 0.618297 0.398042 O\n0.108411 0.717406 0.624816 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.291832348840983,
"density_atomic": 0.08614132746493526,
"volume": 534.0061658409523,
"volume_molar": 6.991000646526346,
"formula_full": "Li4 Fe6 P8 O28",
"formula_reduced": "Li2Fe3(P2O7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -354.19233862,
"energy_per_atom": -7.699833448260869,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.42033862,
"band_gap": 3.9224,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999834,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.160000Z",
"spacegroup": 14
},
{
"id": "mp-777241",
"created_at": "2022-09-04T14:42:18.670878Z",
"structure_string": "Co8 P8 O32\n1.0\n11.100257 0.000000 0.000000\n0.000000 5.806829 0.000000\n0.000000 0.758508 9.840440\nCo P O\n8 8 32\ndirect\n0.094085 0.869240 0.750957 Co\n0.405915 0.869240 0.250957 Co\n0.622791 0.652848 0.002053 Co\n0.877209 0.652848 0.502053 Co\n0.122791 0.347152 0.497947 Co\n0.377209 0.347152 0.997947 Co\n0.594085 0.130760 0.749043 Co\n0.905915 0.130760 0.249043 Co\n0.357460 0.886657 0.928595 P\n0.142540 0.886657 0.428595 P\n0.620967 0.629874 0.685822 P\n0.879033 0.629874 0.185822 P\n0.120967 0.370126 0.814178 P\n0.379033 0.370126 0.314178 P\n0.857460 0.113343 0.571405 P\n0.642540 0.113343 0.071405 P\n0.175201 0.945222 0.575688 O\n0.931420 0.894845 0.627530 O\n0.324799 0.945222 0.075688 O\n0.568580 0.894845 0.127530 O\n0.250656 0.848124 0.839508 O\n0.542901 0.850714 0.679847 O\n0.249344 0.848124 0.339508 O\n0.957099 0.850714 0.179847 O\n0.439113 0.663801 0.937327 O\n0.676486 0.589010 0.831989 O\n0.060887 0.663801 0.437327 O\n0.039691 0.586209 0.830938 O\n0.719337 0.647324 0.579549 O\n0.823514 0.589010 0.331989 O\n0.460309 0.586209 0.330938 O\n0.780663 0.647324 0.079549 O\n0.219337 0.352676 0.920451 O\n0.539691 0.413791 0.669062 O\n0.176486 0.410990 0.668011 O\n0.280663 0.352676 0.420451 O\n0.960309 0.413791 0.169062 O\n0.939113 0.336199 0.562673 O\n0.323514 0.410990 0.168011 O\n0.560887 0.336199 0.062673 O\n0.042901 0.149286 0.820153 O\n0.750656 0.151876 0.660492 O\n0.457099 0.149286 0.320153 O\n0.749344 0.151876 0.160492 O\n0.431420 0.105155 0.872470 O\n0.675201 0.054778 0.924312 O\n0.068580 0.105155 0.372470 O\n0.824799 0.054778 0.424312 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.2233240970171178,
"density_atomic": 0.07567538666465261,
"volume": 634.2881366791936,
"volume_molar": 7.957859253083798,
"formula_full": "Co8 P8 O32",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -354.1931381,
"energy_per_atom": -7.379023710416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -319.1051381,
"band_gap": 0.9531,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9997329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.365000Z",
"spacegroup": 14
},
{
"id": "mp-556330",
"created_at": "2022-09-04T14:41:05.059654Z",
"structure_string": "Cs8 Ga8 B8 O28\n1.0\n8.143662 0.000000 0.000000\n0.000000 9.022232 0.000000\n0.000000 2.984392 12.041198\nCs Ga B O\n8 8 8 28\ndirect\n0.623614 0.534220 0.868950 Cs\n0.379303 0.932474 0.652852 Cs\n0.120697 0.932474 0.152852 Cs\n0.876386 0.534220 0.368950 Cs\n0.620697 0.067526 0.347148 Cs\n0.376386 0.465780 0.131050 Cs\n0.879303 0.067526 0.847148 Cs\n0.123614 0.465780 0.631050 Cs\n0.110957 0.160639 0.386868 Ga\n0.610957 0.839361 0.113132 Ga\n0.436167 0.685989 0.369397 Ga\n0.563833 0.314011 0.630603 Ga\n0.389043 0.160639 0.886868 Ga\n0.063833 0.685989 0.869397 Ga\n0.889043 0.839361 0.613132 Ga\n0.936167 0.314011 0.130603 Ga\n0.643407 0.169061 0.063651 B\n0.856593 0.169061 0.563651 B\n0.609489 0.647808 0.577870 B\n0.356593 0.830939 0.936349 B\n0.143407 0.830939 0.436349 B\n0.390511 0.352192 0.422130 B\n0.109489 0.352192 0.922130 B\n0.890511 0.647808 0.077870 B\n0.482877 0.481629 0.376713 O\n0.219288 0.972466 0.407167 O\n0.217565 0.704368 0.411310 O\n0.991188 0.807166 0.486496 O\n0.273445 0.308901 0.355032 O\n0.491188 0.192834 0.013504 O\n0.421099 0.260643 0.527045 O\n0.280712 0.972466 0.907167 O\n0.467727 0.811666 0.230679 O\n0.517123 0.518371 0.623287 O\n0.017123 0.481629 0.876713 O\n0.008812 0.192834 0.513504 O\n0.078901 0.260643 0.027045 O\n0.578901 0.739357 0.472955 O\n0.508812 0.807166 0.986496 O\n0.780712 0.027534 0.592833 O\n0.226555 0.308901 0.855032 O\n0.532273 0.188334 0.769321 O\n0.982877 0.518371 0.123287 O\n0.921099 0.739357 0.972955 O\n0.719288 0.027534 0.092833 O\n0.967727 0.188334 0.269321 O\n0.782435 0.295632 0.588690 O\n0.032273 0.811666 0.730679 O\n0.282435 0.704368 0.911310 O\n0.717565 0.295632 0.088690 O\n0.773445 0.691099 0.144968 O\n0.726555 0.691099 0.644968 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Ga",
"B",
"O"
],
"chemical_system": "B-Cs-Ga-O",
"density": 4.045697970006837,
"density_atomic": 0.058775984899221256,
"volume": 884.715076900208,
"volume_molar": 10.245920626129378,
"formula_full": "Cs8 Ga8 B8 O28",
"formula_reduced": "Cs2Ga2B2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -354.22199449,
"energy_per_atom": -6.8119614324999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.98599449,
"band_gap": 3.7986,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0038324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.746000Z",
"spacegroup": 14
},
{
"id": "mp-1204386",
"created_at": "2022-09-04T14:43:58.300018Z",
"structure_string": "Co3 H24 C6 O24\n1.0\n6.261589 0.000000 0.000000\n2.746169 8.305938 0.000000\n1.143309 3.405393 10.527416\nCo H C O\n3 24 6 24\ndirect\n0.515217 0.851832 0.320374 Co\n0.484783 0.148168 0.679626 Co\n0.500000 0.500000 0.000000 Co\n0.718363 0.039337 0.135143 H\n0.281637 0.960663 0.864857 H\n0.808182 0.028600 0.265438 H\n0.191818 0.971400 0.734562 H\n0.191639 0.780676 0.490355 H\n0.808361 0.219324 0.509645 H\n0.210599 0.666864 0.395995 H\n0.789401 0.333136 0.604005 H\n0.169954 0.359734 0.089995 H\n0.830046 0.640266 0.910005 H\n0.201523 0.455691 0.191329 H\n0.798477 0.544309 0.808671 H\n0.972566 0.861438 0.658819 H\n0.027434 0.138562 0.341181 H\n0.203639 0.722864 0.711130 H\n0.796361 0.277136 0.288870 H\n0.973996 0.230197 0.005615 H\n0.026004 0.769803 0.994385 H\n0.202562 0.098910 0.070841 H\n0.797438 0.901090 0.929159 H\n0.980655 0.543314 0.336358 H\n0.019345 0.456686 0.663642 H\n0.199097 0.398150 0.403850 H\n0.800903 0.601850 0.596150 H\n0.434380 0.767649 0.109558 C\n0.565620 0.232351 0.890442 C\n0.603977 0.610565 0.196732 C\n0.396023 0.389435 0.803268 C\n0.405986 0.075726 0.461633 C\n0.594014 0.924274 0.538367 C\n0.378819 0.900246 0.142852 O\n0.621181 0.099754 0.857148 O\n0.676737 0.630406 0.291961 O\n0.323263 0.369594 0.708039 O\n0.363382 0.753218 0.011998 O\n0.636618 0.246782 0.988002 O\n0.658623 0.473742 0.169562 O\n0.341377 0.526258 0.830438 O\n0.343909 0.067348 0.359443 O\n0.656091 0.932652 0.640557 O\n0.674085 0.801445 0.493506 O\n0.325915 0.198555 0.506494 O\n0.766365 0.960889 0.220486 O\n0.233635 0.039111 0.779514 O\n0.251180 0.761166 0.409256 O\n0.748820 0.238834 0.590744 O\n0.233378 0.444074 0.105168 O\n0.766622 0.555926 0.894832 O\n0.137416 0.835426 0.648377 O\n0.862584 0.164574 0.351623 O\n0.122797 0.220676 0.032181 O\n0.877203 0.779324 0.967819 O\n0.146390 0.512017 0.339944 O\n0.853610 0.487983 0.660056 O\n",
"nsites": 57,
"nelements": 4,
"elements": [
"Co",
"H",
"C",
"O"
],
"chemical_system": "C-Co-H-O",
"density": 1.992717997849186,
"density_atomic": 0.10410697512223177,
"volume": 547.5137466349054,
"volume_molar": 5.784569912755047,
"formula_full": "Co3 H24 C6 O24",
"formula_reduced": "CoH8(CO4)2",
"formula_anonymous": "AB2C8D8",
"energy": -354.22433231,
"energy_per_atom": -6.214461970350878,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.82233231,
"band_gap": 2.2106,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0130886,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.936000Z",
"spacegroup": 2
},
{
"id": "mp-645592",
"created_at": "2022-09-04T14:46:12.361130Z",
"structure_string": "Nb6 Bi10 O30\n1.0\n5.525659 0.000000 0.000000\n0.000000 5.598278 0.000000\n0.000000 0.000000 22.122100\nNb Bi O\n6 10 30\ndirect\n0.000000 0.461145 0.500000 Nb\n0.998169 0.979072 0.108477 Nb\n0.001831 0.979072 0.891523 Nb\n0.500000 0.961145 0.500000 Nb\n0.498169 0.479072 0.891523 Nb\n0.501831 0.479072 0.108477 Nb\n0.988086 0.481263 0.258613 Bi\n0.024744 0.021821 0.376138 Bi\n0.975256 0.021821 0.623862 Bi\n0.511914 0.981263 0.258613 Bi\n0.475256 0.521821 0.376138 Bi\n0.011914 0.481263 0.741387 Bi\n0.488086 0.981263 0.741387 Bi\n0.524744 0.521821 0.623862 Bi\n0.500000 0.055579 0.000000 Bi\n0.000000 0.555579 0.000000 Bi\n0.255154 0.666726 0.522431 O\n0.257801 0.726925 0.690558 O\n0.293336 0.169586 0.909795 O\n0.000000 0.940857 0.000000 O\n0.394540 0.894161 0.414266 O\n0.706664 0.169586 0.090205 O\n0.229913 0.230524 0.088833 O\n0.729913 0.730524 0.911167 O\n0.242199 0.226925 0.690558 O\n0.105460 0.394161 0.414266 O\n0.605460 0.894161 0.585734 O\n0.993476 0.972840 0.190242 O\n0.006524 0.972840 0.809758 O\n0.894540 0.394161 0.585734 O\n0.744846 0.666726 0.477569 O\n0.742199 0.726925 0.309442 O\n0.270087 0.730524 0.088833 O\n0.757801 0.226925 0.309442 O\n0.493476 0.472840 0.809758 O\n0.755676 0.723366 0.692337 O\n0.206664 0.669586 0.909795 O\n0.244324 0.723366 0.307663 O\n0.500000 0.440857 0.000000 O\n0.744324 0.223366 0.692337 O\n0.755154 0.166726 0.477569 O\n0.770087 0.230524 0.911167 O\n0.255676 0.223366 0.307663 O\n0.244846 0.166726 0.522431 O\n0.506524 0.472840 0.190242 O\n0.793336 0.669586 0.090205 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Nb",
"Bi",
"O"
],
"chemical_system": "Bi-Nb-O",
"density": 7.588278025304863,
"density_atomic": 0.0672191380807798,
"volume": 684.3289175282201,
"volume_molar": 8.958967538029073,
"formula_full": "Nb6 Bi10 O30",
"formula_reduced": "Nb3(BiO3)5",
"formula_anonymous": "A3B5C15",
"energy": -354.22593806000003,
"energy_per_atom": -7.700563870869566,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.61593806,
"band_gap": 1.2304,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0147666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.765000Z",
"spacegroup": 30
},
{
"id": "mp-1197685",
"created_at": "2022-09-04T14:41:23.388556Z",
"structure_string": "Os16 C24\n1.0\n5.121099 0.000000 0.000000\n0.000000 7.625445 0.000000\n0.000000 0.000000 10.079750\nOs C\n16 24\ndirect\n0.748788 0.313860 0.766500 Os\n0.248788 0.186140 0.733500 Os\n0.251212 0.186140 0.266500 Os\n0.751212 0.313860 0.233500 Os\n0.251212 0.686140 0.233500 Os\n0.751212 0.813860 0.266500 Os\n0.748788 0.813860 0.733500 Os\n0.248788 0.686140 0.766500 Os\n0.750000 0.424597 0.500000 Os\n0.250000 0.075403 0.000000 Os\n0.250000 0.575403 0.500000 Os\n0.750000 0.924597 0.000000 Os\n0.250000 0.017110 0.500000 Os\n0.750000 0.482890 0.000000 Os\n0.750000 0.982890 0.500000 Os\n0.250000 0.517110 0.000000 Os\n0.539800 0.200990 0.575151 C\n0.039800 0.299010 0.924849 C\n0.460200 0.299010 0.075151 C\n0.960200 0.200990 0.424849 C\n0.460200 0.799010 0.424849 C\n0.960200 0.700990 0.075151 C\n0.539800 0.700990 0.924849 C\n0.039800 0.799010 0.575151 C\n0.915185 0.119005 0.117930 C\n0.415185 0.380995 0.382070 C\n0.084815 0.380995 0.617930 C\n0.584815 0.119005 0.882070 C\n0.084815 0.880995 0.882070 C\n0.584815 0.619005 0.617930 C\n0.915185 0.619005 0.382070 C\n0.415185 0.880995 0.117930 C\n0.612813 0.571299 0.188222 C\n0.112813 0.928701 0.311778 C\n0.387187 0.928701 0.688222 C\n0.887187 0.571299 0.811778 C\n0.387187 0.428701 0.811778 C\n0.887187 0.071299 0.688222 C\n0.612813 0.071299 0.311778 C\n0.112813 0.428701 0.188222 C\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Os",
"C"
],
"chemical_system": "C-Os",
"density": 14.056193504000502,
"density_atomic": 0.10162062600964258,
"volume": 393.6208776769834,
"volume_molar": 5.92610082861384,
"formula_full": "Os16 C24",
"formula_reduced": "Os2C3",
"formula_anonymous": "A2B3",
"energy": -354.23904489,
"energy_per_atom": -8.85597612225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.23904489,
"band_gap": 0.0766000000000008,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.216000Z",
"spacegroup": 60
},
{
"id": "mp-768979",
"created_at": "2022-09-04T14:40:17.410782Z",
"structure_string": "Ba12 Y8 Cl48\n1.0\n12.383275 0.000000 0.000000\n0.000000 12.900621 0.000000\n0.000000 12.806456 13.140432\nBa Y Cl\n12 8 48\ndirect\n0.217313 0.225170 0.798965 Ba\n0.611237 0.322541 0.690374 Ba\n0.991718 0.674556 0.518556 Ba\n0.491718 0.325444 0.981444 Ba\n0.111237 0.677459 0.809626 Ba\n0.717313 0.774830 0.701035 Ba\n0.282687 0.225170 0.298965 Ba\n0.888763 0.322541 0.190374 Ba\n0.508282 0.674556 0.018556 Ba\n0.008282 0.325444 0.481444 Ba\n0.388763 0.677459 0.309626 Ba\n0.782687 0.774830 0.201035 Ba\n0.852928 0.266510 0.925408 Y\n0.165191 0.043194 0.147565 Y\n0.352928 0.733490 0.574592 Y\n0.665191 0.956806 0.352435 Y\n0.334809 0.043194 0.647565 Y\n0.647072 0.266510 0.425408 Y\n0.834809 0.956806 0.852435 Y\n0.147072 0.733490 0.074592 Y\n0.755985 0.097455 0.902039 Cl\n0.138228 0.429153 0.570976 Cl\n0.452372 0.245811 0.850119 Cl\n0.428970 0.580959 0.540296 Cl\n0.118174 0.780298 0.316001 Cl\n0.608389 0.799571 0.317753 Cl\n0.974666 0.036098 0.075606 Cl\n0.982885 0.358986 0.779342 Cl\n0.702547 0.119449 0.067246 Cl\n0.367144 0.013887 0.203622 Cl\n0.225317 0.279314 0.959876 Cl\n0.704320 0.447428 0.796221 Cl\n0.204320 0.552572 0.703779 Cl\n0.725317 0.720686 0.540124 Cl\n0.867144 0.986113 0.296378 Cl\n0.202547 0.880551 0.432754 Cl\n0.482885 0.641014 0.720658 Cl\n0.474666 0.963902 0.424394 Cl\n0.108389 0.200429 0.182247 Cl\n0.928970 0.419041 0.959704 Cl\n0.618174 0.219702 0.183999 Cl\n0.952372 0.754189 0.649881 Cl\n0.638228 0.570847 0.929024 Cl\n0.255985 0.902545 0.597961 Cl\n0.744015 0.097455 0.402039 Cl\n0.361772 0.429153 0.070976 Cl\n0.047628 0.245811 0.350119 Cl\n0.381826 0.780298 0.816001 Cl\n0.071030 0.580959 0.040296 Cl\n0.891611 0.799571 0.817753 Cl\n0.525334 0.036098 0.575606 Cl\n0.517115 0.358986 0.279342 Cl\n0.797453 0.119449 0.567246 Cl\n0.132856 0.013887 0.703622 Cl\n0.274683 0.279314 0.459876 Cl\n0.795680 0.447428 0.296221 Cl\n0.295680 0.552572 0.203779 Cl\n0.774683 0.720686 0.040124 Cl\n0.632856 0.986113 0.796378 Cl\n0.297453 0.880551 0.932754 Cl\n0.017115 0.641014 0.220658 Cl\n0.025334 0.963902 0.924394 Cl\n0.391611 0.200429 0.682247 Cl\n0.881826 0.219702 0.683999 Cl\n0.571030 0.419041 0.459704 Cl\n0.547628 0.754189 0.149881 Cl\n0.861772 0.570847 0.429024 Cl\n0.244015 0.902545 0.097961 Cl\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Ba",
"Y",
"Cl"
],
"chemical_system": "Ba-Cl-Y",
"density": 3.212308138956107,
"density_atomic": 0.032393146522309,
"volume": 2099.2094717680093,
"volume_molar": 18.59078665251794,
"formula_full": "Ba12 Y8 Cl48",
"formula_reduced": "Ba3Y2Cl12",
"formula_anonymous": "A2B3C12",
"energy": -354.2453889,
"energy_per_atom": -5.2094910132352945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.7733889,
"band_gap": 4.1287,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.019000Z",
"spacegroup": 14
}
]
}