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=12146",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12144",
"results": [
{
"id": "mp-1212164",
"created_at": "2022-09-04T14:41:23.195569Z",
"structure_string": "Hg6 Se4 F4\n1.0\n-4.313979 4.313979 4.313979\n4.313979 -4.313979 4.313979\n4.313979 4.313979 -4.313979\nHg Se F\n6 4 4\ndirect\n0.164599 0.914599 0.250000 Hg\n0.335401 0.585401 0.750000 Hg\n0.914599 0.250000 0.164599 Hg\n0.585401 0.750000 0.335401 Hg\n0.250000 0.164599 0.914599 Hg\n0.750000 0.335401 0.585401 Hg\n0.920470 0.920470 0.920470 Se\n0.579530 0.500000 0.000000 Se\n0.000000 0.579530 0.500000 Se\n0.500000 0.000000 0.579530 Se\n0.476765 0.476765 0.476765 F\n0.023235 0.500000 0.000000 F\n0.000000 0.023235 0.500000 F\n0.500000 0.000000 0.023235 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Hg",
"Se",
"F"
],
"chemical_system": "F-Hg-Se",
"density": 8.249306324954171,
"density_atomic": 0.04359472719853688,
"volume": 321.13975472863757,
"volume_molar": 13.813920047198078,
"formula_full": "Hg6 Se4 F4",
"formula_reduced": "Hg3(SeF)2",
"formula_anonymous": "A2B2C3",
"energy": -38.02270562,
"energy_per_atom": -2.7159075442857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.28670562,
"band_gap": 1.9752,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.612000Z",
"spacegroup": 199
},
{
"id": "mp-754909",
"created_at": "2022-09-04T14:41:23.195957Z",
"structure_string": "Li1 V1 B1 O4\n1.0\n-2.295100 2.295100 3.691529\n2.295100 -2.295100 3.691529\n2.295100 2.295100 -3.691529\nLi V B O\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.750000 0.500000 B\n0.153783 0.699987 0.126051 O\n0.972268 0.846217 0.546203 O\n0.573936 0.027732 0.873949 O\n0.300013 0.426064 0.453797 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"V",
"B",
"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.8328357209218846,
"density_atomic": 0.08999710475736655,
"volume": 77.78027991980517,
"volume_molar": 6.691482771846689,
"formula_full": "Li1 V1 B1 O4",
"formula_reduced": "LiVBO4",
"formula_anonymous": "ABCD4",
"energy": -55.34988822,
"energy_per_atom": -7.907126888571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.90188822,
"band_gap": 1.3048000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.540000Z",
"spacegroup": 82
},
{
"id": "mp-1185026",
"created_at": "2022-09-04T14:41:23.198757Z",
"structure_string": "K1 Li3\n1.0\n-2.448963 2.448963 5.265848\n2.448963 -2.448963 5.265848\n2.448963 2.448963 -5.265848\nK Li\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Li"
],
"chemical_system": "K-Li",
"density": 0.7876577794247985,
"density_atomic": 0.03166410621962061,
"volume": 126.32600371714919,
"volume_molar": 19.018824400823892,
"formula_full": "K1 Li3",
"formula_reduced": "KLi3",
"formula_anonymous": "AB3",
"energy": -6.1234375,
"energy_per_atom": -1.530859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.1234375,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.915000Z",
"spacegroup": 139
},
{
"id": "mp-1184495",
"created_at": "2022-09-04T14:41:23.206329Z",
"structure_string": "Gd1 Mg1 Hg2\n1.0\n0.000000 3.617538 3.617538\n3.617538 0.000000 3.617538\n3.617538 3.617538 0.000000\nGd Mg Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Mg",
"Hg"
],
"chemical_system": "Gd-Hg-Mg",
"density": 10.220000091060605,
"density_atomic": 0.0422464956708273,
"volume": 94.68240942791715,
"volume_molar": 14.254769926771704,
"formula_full": "Gd1 Mg1 Hg2",
"formula_reduced": "GdMgHg2",
"formula_anonymous": "ABC2",
"energy": -18.12003334,
"energy_per_atom": -4.530008335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.12003334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8844921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.882000Z",
"spacegroup": 225
},
{
"id": "mp-542054",
"created_at": "2022-09-04T14:41:23.209018Z",
"structure_string": "Hg18 P8 O32\n1.0\n6.078234 -8.437598 0.000000\n6.078234 8.437598 0.000000\n-5.634553 0.000000 8.740125\nHg P O\n18 8 32\ndirect\n0.456193 0.404619 0.179191 Hg\n0.404619 0.179191 0.456193 Hg\n0.179191 0.456193 0.404619 Hg\n0.904619 0.956193 0.679191 Hg\n0.956193 0.679191 0.904619 Hg\n0.679191 0.904619 0.956193 Hg\n0.280836 0.180738 0.652147 Hg\n0.180738 0.652147 0.280836 Hg\n0.652147 0.280836 0.180738 Hg\n0.680738 0.780836 0.152147 Hg\n0.780836 0.152147 0.680738 Hg\n0.152147 0.680738 0.780836 Hg\n0.982582 0.347676 0.093347 Hg\n0.347676 0.093347 0.982582 Hg\n0.093347 0.982582 0.347676 Hg\n0.847676 0.482582 0.593347 Hg\n0.482582 0.593347 0.847676 Hg\n0.593347 0.847676 0.482582 Hg\n0.173727 0.378668 0.881877 P\n0.378668 0.881877 0.173727 P\n0.881877 0.173727 0.378668 P\n0.878668 0.673727 0.381877 P\n0.673727 0.381877 0.878668 P\n0.381877 0.878668 0.673727 P\n0.055810 0.055810 0.055810 P\n0.555810 0.555810 0.555810 P\n0.917223 0.090043 0.991601 O\n0.090043 0.991601 0.917223 O\n0.991601 0.917223 0.090043 O\n0.590043 0.417223 0.491601 O\n0.417223 0.491601 0.590043 O\n0.491601 0.590043 0.417223 O\n0.157730 0.215824 0.793543 O\n0.215824 0.793543 0.157730 O\n0.793543 0.157730 0.215824 O\n0.715824 0.657730 0.293543 O\n0.657730 0.293543 0.715824 O\n0.293543 0.715824 0.657730 O\n0.279702 0.453917 0.056265 O\n0.453917 0.056265 0.279702 O\n0.056265 0.279702 0.453917 O\n0.953917 0.779702 0.556265 O\n0.779702 0.556265 0.953917 O\n0.556265 0.953917 0.779702 O\n0.013279 0.362557 0.866951 O\n0.362557 0.866951 0.013279 O\n0.866951 0.013279 0.362557 O\n0.862557 0.513279 0.366951 O\n0.513279 0.366951 0.862557 O\n0.366951 0.862557 0.513279 O\n0.732382 0.311759 0.982295 O\n0.311759 0.982295 0.732382 O\n0.982295 0.732382 0.311759 O\n0.811759 0.232382 0.482295 O\n0.232382 0.482295 0.811759 O\n0.482295 0.811759 0.232382 O\n0.195489 0.195489 0.195489 O\n0.695489 0.695489 0.695489 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Hg",
"P",
"O"
],
"chemical_system": "Hg-O-P",
"density": 8.09516108418991,
"density_atomic": 0.06469699486032762,
"volume": 896.486770756732,
"volume_molar": 9.308223315473949,
"formula_full": "Hg18 P8 O32",
"formula_reduced": "Hg9(PO4)4",
"formula_anonymous": "A4B9C16",
"energy": -301.63403219,
"energy_per_atom": -5.2005867618965524,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.65003219,
"band_gap": 1.8736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.520000Z",
"spacegroup": 161
},
{
"id": "mp-755377",
"created_at": "2022-09-04T14:41:23.208961Z",
"structure_string": "Fe4 O4 F6\n1.0\n2.561903 5.058739 0.000000\n-2.561903 5.058739 0.000000\n0.000000 2.359540 6.632052\nFe O F\n4 4 6\ndirect\n0.310585 0.299869 0.378519 Fe\n0.700131 0.689415 0.121481 Fe\n0.299869 0.310585 0.878519 Fe\n0.689415 0.700131 0.621481 Fe\n0.549493 0.878903 0.358886 O\n0.878903 0.549493 0.858886 O\n0.121097 0.450507 0.141114 O\n0.450507 0.121097 0.641114 O\n0.067552 0.685170 0.464776 F\n0.685170 0.067552 0.964776 F\n0.622778 0.377222 0.250000 F\n0.377222 0.622778 0.750000 F\n0.314830 0.932448 0.035224 F\n0.932448 0.314830 0.535224 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 3.87711773201756,
"density_atomic": 0.08144138711368126,
"volume": 171.9027695397412,
"volume_molar": 7.394447680015443,
"formula_full": "Fe4 O4 F6",
"formula_reduced": "Fe2O2F3",
"formula_anonymous": "A2B2C3",
"energy": -92.87629207,
"energy_per_atom": -6.634020862142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33229207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0001455,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.917000Z",
"spacegroup": 15
},
{
"id": "mp-1013922",
"created_at": "2022-09-04T14:41:23.214767Z",
"structure_string": "Li4 Cr8 P8 O36\n1.0\n6.325550 0.000000 0.000000\n0.000000 7.609371 0.000000\n0.000000 0.000000 13.892544\nLi Cr P O\n4 8 8 36\ndirect\n0.750000 0.946516 0.770647 Li\n0.750000 0.553484 0.270647 Li\n0.250001 0.446515 0.729353 Li\n0.250001 0.053484 0.229353 Li\n0.750000 0.351361 0.881553 Cr\n0.250001 0.648639 0.118447 Cr\n0.250001 0.851361 0.618447 Cr\n0.750000 0.148639 0.381553 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.250001 0.351402 0.935321 P\n0.750000 0.648598 0.064680 P\n0.750000 0.851402 0.564679 P\n0.250001 0.148599 0.435321 P\n0.750000 0.390717 0.693974 P\n0.750000 0.109283 0.193974 P\n0.250001 0.890717 0.806026 P\n0.250001 0.609282 0.306026 P\n0.045660 0.593882 0.366991 O\n0.545659 0.406117 0.633009 O\n0.954340 0.093882 0.133009 O\n0.454340 0.906118 0.866991 O\n0.954340 0.406117 0.633009 O\n0.454340 0.593882 0.366991 O\n0.045660 0.906118 0.866991 O\n0.545659 0.093882 0.133009 O\n0.250001 0.334898 0.485120 O\n0.750000 0.665103 0.514880 O\n0.750000 0.834897 0.014879 O\n0.250001 0.165103 0.985120 O\n0.750000 0.144179 0.951406 O\n0.250001 0.855821 0.048593 O\n0.250001 0.644179 0.548593 O\n0.750000 0.355822 0.451407 O\n0.750000 0.217011 0.755224 O\n0.250001 0.782989 0.244777 O\n0.250001 0.717011 0.744776 O\n0.750000 0.282990 0.255223 O\n0.440649 0.135882 0.368148 O\n0.940649 0.864118 0.631852 O\n0.559351 0.635881 0.131852 O\n0.059351 0.364118 0.868148 O\n0.559351 0.864118 0.631852 O\n0.059351 0.135882 0.368148 O\n0.440649 0.364118 0.868148 O\n0.940649 0.635881 0.131852 O\n0.750000 0.511412 0.984802 O\n0.250001 0.028362 0.722859 O\n0.250001 0.471637 0.222859 O\n0.750000 0.528362 0.777141 O\n0.750000 0.988588 0.484802 O\n0.250001 0.011412 0.515198 O\n0.250001 0.488587 0.015197 O\n0.750000 0.971638 0.277141 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.1475212923674953,
"density_atomic": 0.08374505925238397,
"volume": 668.6961654804232,
"volume_molar": 7.191040061063146,
"formula_full": "Li4 Cr8 P8 O36",
"formula_reduced": "LiCr2P2O9",
"formula_anonymous": "AB2C2D9",
"energy": -447.30461123,
"energy_per_atom": -7.987582343392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.58061123,
"band_gap": 0.6364999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9997411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.151000Z",
"spacegroup": 62
},
{
"id": "mp-1204038",
"created_at": "2022-09-04T14:41:23.217035Z",
"structure_string": "Ga16 H48 Br48 N16\n1.0\n12.313590 0.000000 0.000000\n0.000000 12.921175 0.000000\n0.000000 0.000000 20.852944\nGa H Br N\n16 48 48 16\ndirect\n0.702871 0.462167 0.217827 Ga\n0.202871 0.037833 0.782173 Ga\n0.297129 0.962167 0.282173 Ga\n0.797129 0.537833 0.717827 Ga\n0.297129 0.537833 0.782173 Ga\n0.797129 0.962167 0.217827 Ga\n0.702871 0.037833 0.717827 Ga\n0.202871 0.462167 0.282173 Ga\n0.275484 0.745848 0.027640 Ga\n0.775484 0.754152 0.972360 Ga\n0.724516 0.245848 0.472360 Ga\n0.224516 0.254152 0.527640 Ga\n0.724516 0.254152 0.972360 Ga\n0.224516 0.245848 0.027640 Ga\n0.275484 0.754152 0.527640 Ga\n0.775484 0.745848 0.472360 Ga\n0.842034 0.490521 0.310939 H\n0.342034 0.009479 0.689061 H\n0.157966 0.990521 0.189061 H\n0.657966 0.509479 0.810939 H\n0.157966 0.509479 0.689061 H\n0.657966 0.990521 0.310939 H\n0.842034 0.009479 0.810939 H\n0.342034 0.490521 0.189061 H\n0.740282 0.572964 0.320408 H\n0.240282 0.927036 0.679592 H\n0.259718 0.072964 0.179592 H\n0.759718 0.427036 0.820408 H\n0.259718 0.427036 0.679592 H\n0.759718 0.072964 0.320408 H\n0.740282 0.927036 0.820408 H\n0.240282 0.572964 0.179592 H\n0.725633 0.450968 0.342323 H\n0.225633 0.049032 0.657677 H\n0.274367 0.950968 0.157677 H\n0.774367 0.549032 0.842323 H\n0.274367 0.549032 0.657677 H\n0.774367 0.950968 0.342323 H\n0.725633 0.049032 0.842323 H\n0.225633 0.450968 0.157677 H\n0.151148 0.713240 0.928224 H\n0.651148 0.786760 0.071776 H\n0.848852 0.213240 0.571776 H\n0.348852 0.286760 0.428224 H\n0.848852 0.286760 0.071776 H\n0.348852 0.213240 0.928224 H\n0.151148 0.786760 0.428224 H\n0.651148 0.713240 0.571776 H\n0.138767 0.835954 0.949505 H\n0.638767 0.664046 0.050495 H\n0.861233 0.335954 0.550495 H\n0.361233 0.164046 0.449505 H\n0.861233 0.164046 0.050495 H\n0.361233 0.335954 0.949505 H\n0.138767 0.664046 0.449505 H\n0.638767 0.835954 0.550495 H\n0.245274 0.798107 0.907844 H\n0.745274 0.701893 0.092156 H\n0.754726 0.298107 0.592156 H\n0.254726 0.201893 0.407844 H\n0.754726 0.201893 0.092156 H\n0.254726 0.298107 0.907844 H\n0.245274 0.701893 0.407844 H\n0.745274 0.798107 0.592156 H\n0.564264 0.581981 0.197369 Br\n0.064264 0.918019 0.802631 Br\n0.435736 0.081981 0.302631 Br\n0.935736 0.418019 0.697369 Br\n0.435736 0.418019 0.802631 Br\n0.935736 0.081981 0.197369 Br\n0.564264 0.918019 0.697369 Br\n0.064264 0.581981 0.302631 Br\n0.643635 0.291107 0.220674 Br\n0.143635 0.208893 0.779326 Br\n0.356365 0.791107 0.279326 Br\n0.856365 0.708893 0.720674 Br\n0.356365 0.708893 0.779326 Br\n0.856365 0.791107 0.220674 Br\n0.643635 0.208893 0.720674 Br\n0.143635 0.291107 0.279326 Br\n0.849568 0.486498 0.148448 Br\n0.349568 0.013502 0.851552 Br\n0.150432 0.986498 0.351552 Br\n0.650432 0.513502 0.648448 Br\n0.150432 0.513502 0.851552 Br\n0.650432 0.986498 0.148448 Br\n0.849568 0.013502 0.648448 Br\n0.349568 0.486498 0.351552 Br\n0.140089 0.738510 0.105917 Br\n0.640089 0.761490 0.894083 Br\n0.859911 0.238510 0.394083 Br\n0.359911 0.261490 0.605917 Br\n0.859911 0.261490 0.894083 Br\n0.359911 0.238510 0.105917 Br\n0.140089 0.761490 0.605917 Br\n0.640089 0.738510 0.394083 Br\n0.395861 0.882964 0.044797 Br\n0.895861 0.617036 0.955203 Br\n0.604139 0.382964 0.455203 Br\n0.104139 0.117036 0.544797 Br\n0.604139 0.117036 0.955203 Br\n0.104139 0.382964 0.044797 Br\n0.395861 0.617036 0.544797 Br\n0.895861 0.882964 0.455203 Br\n0.369443 0.590823 0.013383 Br\n0.869443 0.909177 0.986617 Br\n0.630557 0.090823 0.486617 Br\n0.130557 0.409177 0.513383 Br\n0.630557 0.409177 0.986617 Br\n0.130557 0.090823 0.013383 Br\n0.369443 0.909177 0.513383 Br\n0.869443 0.590823 0.486617 Br\n0.758995 0.498067 0.307847 N\n0.258995 0.001933 0.692153 N\n0.241005 0.998067 0.192153 N\n0.741005 0.501933 0.807847 N\n0.241005 0.501933 0.692153 N\n0.741005 0.998067 0.307847 N\n0.758995 0.001933 0.807847 N\n0.258995 0.498067 0.192153 N\n0.193726 0.776712 0.944127 N\n0.693726 0.723288 0.055873 N\n0.806274 0.276712 0.555873 N\n0.306274 0.223288 0.444127 N\n0.806274 0.223288 0.055873 N\n0.306274 0.276712 0.944127 N\n0.193726 0.723288 0.444127 N\n0.693726 0.776712 0.555873 N\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Ga",
"H",
"Br",
"N"
],
"chemical_system": "Br-Ga-H-N",
"density": 2.614281353521499,
"density_atomic": 0.03857943785938663,
"volume": 3317.829577157946,
"volume_molar": 15.609716196356587,
"formula_full": "Ga16 H48 Br48 N16",
"formula_reduced": "GaH3Br3N",
"formula_anonymous": "ABC3D3",
"energy": -544.44670064,
"energy_per_atom": -4.25348984875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.03870064,
"band_gap": 3.6361,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0745776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.659000Z",
"spacegroup": 61
},
{
"id": "mp-560527",
"created_at": "2022-09-04T14:41:23.218615Z",
"structure_string": "Si8 O16\n1.0\n4.823569 -5.214870 0.000000\n4.823569 5.214870 0.000000\n0.000000 0.000000 9.057193\nSi O\n8 16\ndirect\n0.701086 0.969902 0.425086 Si\n0.969902 0.701086 0.925086 Si\n0.298914 0.030098 0.925086 Si\n0.701086 0.969902 0.074914 Si\n0.298914 0.030098 0.574914 Si\n0.030098 0.298914 0.425086 Si\n0.969902 0.701086 0.574914 Si\n0.030098 0.298914 0.074914 Si\n0.212244 0.212244 0.000000 O\n0.158811 0.841189 0.547345 O\n0.841189 0.158811 0.047345 O\n0.787756 0.787756 0.500000 O\n0.327874 0.070018 0.750000 O\n0.929982 0.672126 0.750000 O\n0.000000 0.500000 0.500000 O\n0.212244 0.212244 0.500000 O\n0.158811 0.841189 0.952655 O\n0.787756 0.787756 0.000000 O\n0.841189 0.158811 0.452655 O\n0.070018 0.327874 0.250000 O\n0.672126 0.929982 0.250000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.751719201634276,
"density_atomic": 0.05267149458951161,
"volume": 455.6544329535521,
"volume_molar": 11.433396388184473,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -200.73904961,
"energy_per_atom": -8.364127067083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.74704961,
"band_gap": 5.3907,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.891000Z",
"spacegroup": 63
},
{
"id": "mp-1079294",
"created_at": "2022-09-04T14:41:23.219168Z",
"structure_string": "Tm2 Cu2 Sb4\n1.0\n4.291813 0.000000 0.000000\n0.000000 4.291813 0.000000\n0.000000 0.000000 9.834273\nTm Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.750990 Tm\n0.500000 0.000000 0.249010 Tm\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.335268 Sb\n0.500000 0.000000 0.664732 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Tm",
"Cu",
"Sb"
],
"chemical_system": "Cu-Sb-Tm",
"density": 8.7269481455825,
"density_atomic": 0.04416377056311017,
"volume": 181.1439534712729,
"volume_molar": 13.635929820336202,
"formula_full": "Tm2 Cu2 Sb4",
"formula_reduced": "TmCuSb2",
"formula_anonymous": "ABC2",
"energy": -38.86508171,
"energy_per_atom": -4.85813521375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.09708171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.837000Z",
"spacegroup": 129
},
{
"id": "mp-778791",
"created_at": "2022-09-04T14:41:23.219662Z",
"structure_string": "Fe8 O2 F14\n1.0\n-4.794805 0.001320 3.252897\n-0.001033 9.617568 -3.245138\n-4.803079 -0.005215 -3.262125\nFe O F\n8 2 14\ndirect\n0.634782 0.255528 0.839762 Fe\n0.868863 0.750704 0.624896 Fe\n0.245069 0.502150 0.749969 Fe\n0.754318 0.494486 0.261813 Fe\n0.504792 0.994676 0.470755 Fe\n0.385727 0.754876 0.131642 Fe\n0.116811 0.257741 0.375868 Fe\n0.982599 0.991470 0.009737 Fe\n0.805429 0.341310 0.495347 O\n0.589486 0.904920 0.218001 O\n0.843333 0.391996 0.951207 F\n0.910026 0.150544 0.793481 F\n0.572316 0.858574 0.720980 F\n0.338485 0.344530 0.959833 F\n0.891994 0.096643 0.318311 F\n0.641831 0.604305 0.551784 F\n0.399473 0.095784 0.789540 F\n0.116595 0.909090 0.678385 F\n0.344565 0.402744 0.448891 F\n0.682997 0.647261 0.023348 F\n0.165673 0.650029 0.532756 F\n0.438175 0.155319 0.255500 F\n0.072845 0.849419 0.226326 F\n0.159506 0.601233 0.050770 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.11129533054423,
"density_atomic": 0.07978811629665268,
"volume": 300.7966739152966,
"volume_molar": 7.547666293573902,
"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy": -162.36232545,
"energy_per_atom": -6.765096893749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.47232545,
"band_gap": 1.3306000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.000016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.674000Z",
"spacegroup": 1
},
{
"id": "mp-1045558",
"created_at": "2022-09-04T14:41:23.257370Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n5.816982 0.000000 0.000000\n-0.119660 6.083405 0.000000\n-2.846044 -2.961005 4.528862\nMg Mn O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.769822 0.808218 0.069812 O\n0.246965 0.757528 0.965173 O\n0.754315 0.211425 0.495913 O\n0.240174 0.216666 0.488653 O\n0.245685 0.788575 0.504087 O\n0.753035 0.242472 0.034827 O\n0.759826 0.783334 0.511347 O\n0.230178 0.191782 0.930188 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.106790121827598,
"density_atomic": 0.08735635368151365,
"volume": 160.26309947690365,
"volume_molar": 6.893763883455686,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -110.73404174,
"energy_per_atom": -7.909574409999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.56604174,
"band_gap": 0.0857000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.691000Z",
"spacegroup": 2
}
]
}