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=-decomposes_to&page=10400",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10398",
"results": [
{
"id": "mp-27141",
"created_at": "2022-09-04T14:39:42.814721Z",
"structure_string": "P8 H32 O36\n1.0\n13.055731 0.000000 0.000000\n0.000000 7.535413 0.000000\n0.000000 2.688960 7.522699\nP H O\n8 32 36\ndirect\n0.364232 0.360073 0.079217 P\n0.864232 0.639927 0.420783 P\n0.635768 0.639927 0.920783 P\n0.135768 0.360073 0.579217 P\n0.102805 0.745651 0.947196 P\n0.602805 0.254349 0.552804 P\n0.897195 0.254349 0.052804 P\n0.397195 0.745651 0.447196 P\n0.407927 0.871022 0.910151 H\n0.907927 0.128978 0.589849 H\n0.592073 0.128978 0.089849 H\n0.092073 0.871022 0.410151 H\n0.300338 0.399167 0.583359 H\n0.800338 0.600833 0.916641 H\n0.699662 0.600833 0.416641 H\n0.199662 0.399167 0.083359 H\n0.371191 0.552116 0.792693 H\n0.871191 0.447884 0.707307 H\n0.628809 0.447884 0.207307 H\n0.128809 0.552116 0.292693 H\n0.398056 0.121581 0.976885 H\n0.898056 0.878419 0.523115 H\n0.601944 0.878419 0.023115 H\n0.101944 0.121581 0.476885 H\n0.119372 0.044485 0.241507 H\n0.619372 0.955515 0.258493 H\n0.880628 0.955515 0.758493 H\n0.380628 0.044485 0.741507 H\n0.261001 0.933429 0.414403 H\n0.761001 0.066571 0.085597 H\n0.738999 0.066571 0.585597 H\n0.238999 0.933429 0.914403 H\n0.391089 0.593538 0.253690 H\n0.891089 0.406462 0.246310 H\n0.608911 0.406462 0.746310 H\n0.108911 0.593538 0.753690 H\n0.452394 0.266349 0.419806 H\n0.952394 0.733651 0.080194 H\n0.547606 0.733651 0.580194 H\n0.047606 0.266349 0.919806 H\n0.750337 0.706831 0.912493 O\n0.488053 0.198608 0.538574 O\n0.011947 0.198608 0.038574 O\n0.511947 0.801392 0.461426 O\n0.098924 0.394740 0.745030 O\n0.598924 0.605260 0.754970 O\n0.135977 0.983361 0.368096 O\n0.401076 0.394740 0.245030 O\n0.071164 0.198918 0.547148 O\n0.571164 0.801082 0.952852 O\n0.928836 0.801082 0.452852 O\n0.428836 0.198918 0.047147 O\n0.124139 0.551221 0.421854 O\n0.624139 0.448779 0.078146 O\n0.875861 0.448779 0.578146 O\n0.375861 0.551221 0.921854 O\n0.250337 0.293169 0.587507 O\n0.988053 0.801392 0.961426 O\n0.749663 0.706831 0.412493 O\n0.249663 0.293169 0.087507 O\n0.119447 0.726899 0.760231 O\n0.619447 0.273101 0.739769 O\n0.880553 0.273101 0.239769 O\n0.380553 0.726899 0.260231 O\n0.164193 0.924447 0.947056 O\n0.664193 0.075553 0.552944 O\n0.835807 0.075553 0.052944 O\n0.335807 0.924447 0.447056 O\n0.131986 0.566393 0.097484 O\n0.631986 0.433607 0.402516 O\n0.868014 0.433607 0.902516 O\n0.368014 0.566393 0.597484 O\n0.364023 0.983361 0.868096 O\n0.864023 0.016639 0.631904 O\n0.635977 0.016639 0.131904 O\n0.901076 0.605260 0.254970 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"P",
"H",
"O"
],
"chemical_system": "H-O-P",
"density": 1.9206683398393591,
"density_atomic": 0.10269082758206152,
"volume": 740.0855732637606,
"volume_molar": 5.864341442946919,
"formula_full": "P8 H32 O36",
"formula_reduced": "P2H8O9",
"formula_anonymous": "A2B8C9",
"energy": -465.59658741,
"energy_per_atom": -6.126270886973684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -440.86458741,
"band_gap": 5.556299999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016312,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.954000Z",
"spacegroup": 14
},
{
"id": "mp-1523151",
"created_at": "2022-09-04T14:39:42.817043Z",
"structure_string": "Sr2 Ca2 Sm2 Bi2 O12\n1.0\n5.986993 -0.000000 0.000000\n0.000000 5.986993 0.000000\n0.000000 0.000000 8.713210\nSr Ca Sm Bi O\n2 2 2 2 12\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.000000 0.247031 Sm\n0.000000 0.500000 0.752969 Sm\n0.500000 0.000000 0.753851 Bi\n0.000000 0.500000 0.246149 Bi\n0.500000 0.000000 0.993851 O\n-0.000000 0.500000 0.006149 O\n0.500000 -0.000000 0.508544 O\n0.000000 0.500000 0.491456 O\n0.658313 0.680450 0.757428 O\n0.341687 0.319550 0.757428 O\n0.819550 0.158313 0.757428 O\n0.180450 0.841687 0.757428 O\n0.841687 0.180450 0.242572 O\n0.158313 0.819550 0.242572 O\n0.680450 0.658313 0.242572 O\n0.319550 0.341687 0.242572 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sm",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sm-Sr",
"density": 6.199802982861958,
"density_atomic": 0.06403749186148945,
"volume": 312.31704144908116,
"volume_molar": 9.404085926765607,
"formula_full": "Sr2 Ca2 Sm2 Bi2 O12",
"formula_reduced": "SrCaSmBiO6",
"formula_anonymous": "ABCDE6",
"energy": -138.44512522,
"energy_per_atom": -6.922256260999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.20112522,
"band_gap": 1.6307999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.082000Z",
"spacegroup": 90
},
{
"id": "mp-1096493",
"created_at": "2022-09-04T14:39:43.250122Z",
"structure_string": "Ga1 Ni1 Pt2\n1.0\n-4.610682 5.200450 6.446816\n4.610682 -5.200450 6.446816\n4.610682 5.200450 -6.446816\nGa Ni Pt\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ni\n0.000000 0.249466 0.249466 Pt\n0.000000 0.750534 0.750534 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"Pt"
],
"chemical_system": "Ga-Ni-Pt",
"density": 1.392698745020917,
"density_atomic": 0.006469170982921731,
"volume": 618.3172481543289,
"volume_molar": 93.08983756803048,
"formula_full": "Ga1 Ni1 Pt2",
"formula_reduced": "GaNiPt2",
"formula_anonymous": "ABC2",
"energy": -12.84858369,
"energy_per_atom": -3.2121459225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.84858369,
"band_gap": 0.0308999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0049138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.364000Z",
"spacegroup": 71
},
{
"id": "mp-504387",
"created_at": "2022-09-04T14:39:44.154139Z",
"structure_string": "Li12 Mn10 P16 O56\n1.0\n9.222739 0.000000 0.000000\n-4.364979 -9.759443 0.000000\n-3.738484 1.168808 -12.613734\nLi Mn P O\n12 10 16 56\ndirect\n0.878813 0.390280 0.674830 Li\n0.107465 0.138355 0.555164 Li\n0.121187 0.609720 0.325170 Li\n0.500000 0.500000 0.500000 Li\n0.910889 0.870523 0.945109 Li\n0.127621 0.605321 0.830403 Li\n0.089111 0.129477 0.054891 Li\n0.808816 0.991425 0.726018 Li\n0.191184 0.008575 0.273982 Li\n0.872379 0.394679 0.169597 Li\n0.500000 0.500000 0.000000 Li\n0.892535 0.861645 0.444836 Li\n0.901340 0.294178 0.890234 Mn\n0.487990 0.756410 0.068660 Mn\n0.496841 0.760082 0.569840 Mn\n0.512010 0.243590 0.931340 Mn\n0.814148 0.014560 0.240683 Mn\n0.503159 0.239918 0.430160 Mn\n0.185852 0.985440 0.759317 Mn\n0.901363 0.299113 0.394957 Mn\n0.098637 0.700887 0.605043 Mn\n0.098660 0.705822 0.109766 Mn\n0.805891 0.559865 0.898402 P\n0.200473 0.442835 0.602303 P\n0.818129 0.701412 0.709397 P\n0.717244 0.038082 0.971884 P\n0.448642 0.810907 0.813827 P\n0.713890 0.038127 0.469924 P\n0.808759 0.701893 0.210938 P\n0.543324 0.191837 0.682990 P\n0.191241 0.298107 0.789062 P\n0.799527 0.557165 0.397697 P\n0.286110 0.961873 0.530076 P\n0.456676 0.808163 0.317010 P\n0.194109 0.440135 0.101598 P\n0.181871 0.298588 0.290603 P\n0.282756 0.961918 0.028116 P\n0.551358 0.189093 0.186173 P\n0.911842 0.494581 0.373567 O\n0.280909 0.393247 0.211737 O\n0.273326 0.808900 0.760155 O\n0.719091 0.606753 0.788263 O\n0.088158 0.505419 0.626433 O\n0.664632 0.456452 0.440747 O\n0.290936 0.399283 0.712507 O\n0.091927 0.307520 0.531235 O\n0.684180 0.683680 0.606221 O\n0.544584 0.960775 0.882227 O\n0.556639 0.827733 0.237651 O\n0.443361 0.172267 0.762349 O\n0.322797 0.317648 0.894283 O\n0.148124 0.964541 0.576427 O\n0.060923 0.360145 0.299247 O\n0.333020 0.540917 0.061724 O\n0.704837 0.964688 0.072934 O\n0.545217 0.815681 0.736463 O\n0.677203 0.682352 0.105717 O\n0.666980 0.459083 0.938276 O\n0.528546 0.291049 0.599330 O\n0.851876 0.035459 0.423573 O\n0.140728 0.965370 0.066153 O\n0.088885 0.305284 0.029737 O\n0.908073 0.692480 0.468765 O\n0.726674 0.191100 0.239845 O\n0.083667 0.147283 0.238106 O\n0.081791 0.503869 0.124037 O\n0.315820 0.316320 0.393779 O\n0.537538 0.960699 0.382228 O\n0.896441 0.850252 0.267079 O\n0.859272 0.034630 0.933847 O\n0.713569 0.964765 0.570638 O\n0.335368 0.543548 0.559253 O\n0.454783 0.184319 0.263537 O\n0.911115 0.694716 0.970263 O\n0.725653 0.185746 0.479195 O\n0.916333 0.852717 0.761894 O\n0.918209 0.496131 0.875963 O\n0.936008 0.647002 0.203256 O\n0.274325 0.783314 0.263966 O\n0.727405 0.185459 0.979439 O\n0.471454 0.708951 0.400670 O\n0.709064 0.600717 0.287493 O\n0.462462 0.039301 0.617772 O\n0.274347 0.814254 0.520805 O\n0.295163 0.035312 0.927066 O\n0.436760 0.703220 0.893914 O\n0.272595 0.814541 0.020561 O\n0.939077 0.639855 0.700753 O\n0.725675 0.216686 0.736034 O\n0.286431 0.035235 0.429362 O\n0.563240 0.296780 0.106086 O\n0.063992 0.352998 0.796744 O\n0.103559 0.149748 0.732921 O\n0.455416 0.039225 0.117773 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.960588070156861,
"density_atomic": 0.08279407052036494,
"volume": 1135.3470050355686,
"volume_molar": 7.273637740179387,
"formula_full": "Li12 Mn10 P16 O56",
"formula_reduced": "Li6Mn5(P2O7)4",
"formula_anonymous": "A5B6C8D28",
"energy": -723.53633587,
"energy_per_atom": -7.697195062446808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.38433587,
"band_gap": 3.6838,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.693000Z",
"spacegroup": 2
},
{
"id": "mp-1028347",
"created_at": "2022-09-04T14:39:42.805870Z",
"structure_string": "Mg14 Cr1 Ni1\n1.0\n6.243362 -0.006009 0.000000\n-3.126885 5.415923 0.000000\n0.000000 0.000000 9.885356\nMg Cr Ni\n14 1 1\ndirect\n0.168876 0.334437 0.625000 Mg\n0.170405 0.835202 0.625000 Mg\n0.672431 0.339842 0.125000 Mg\n0.664580 0.331263 0.625000 Mg\n0.672431 0.832587 0.125000 Mg\n0.664580 0.833316 0.625000 Mg\n0.324089 0.166091 0.358004 Mg\n0.324089 0.166091 0.891996 Mg\n0.324089 0.657999 0.358004 Mg\n0.324089 0.657999 0.891996 Mg\n0.843500 0.171750 0.364493 Mg\n0.843500 0.171750 0.885507 Mg\n0.838790 0.669395 0.374056 Mg\n0.838790 0.669395 0.875944 Mg\n0.161848 0.830923 0.125000 Cr\n0.163917 0.331958 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Ni"
],
"chemical_system": "Cr-Mg-Ni",
"density": 2.241530851013029,
"density_atomic": 0.04789366426864656,
"volume": 334.0734154365873,
"volume_molar": 12.573982074581787,
"formula_full": "Mg14 Cr1 Ni1",
"formula_reduced": "Mg14CrNi",
"formula_anonymous": "ABC14",
"energy": -36.44773151,
"energy_per_atom": -2.277983219375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.44773151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5098972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.940000Z",
"spacegroup": 38
},
{
"id": "mp-1180589",
"created_at": "2022-09-04T14:39:42.829823Z",
"structure_string": "Mn4 Zn4 Br16 O24\n1.0\n9.865700 0.000000 0.000000\n0.000000 10.690079 0.000000\n0.000000 0.000000 14.669107\nMn Zn Br O\n4 4 16 24\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.657388 0.000000 0.172800 Zn\n0.342612 0.000000 0.827200 Zn\n0.157388 0.000000 0.327200 Zn\n0.842612 0.000000 0.672800 Zn\n0.056581 0.000000 0.191196 Br\n0.943419 0.000000 0.808804 Br\n0.556581 0.000000 0.308804 Br\n0.443419 0.000000 0.691196 Br\n0.735443 0.000000 0.031445 Br\n0.264557 0.000000 0.968555 Br\n0.235443 0.000000 0.468555 Br\n0.764557 0.000000 0.531445 Br\n0.741133 0.343994 0.396245 Br\n0.258867 0.343994 0.603755 Br\n0.241133 0.656006 0.103755 Br\n0.758867 0.656006 0.896245 Br\n0.258867 0.656006 0.603755 Br\n0.741133 0.656006 0.396245 Br\n0.758867 0.343994 0.896245 Br\n0.241133 0.343994 0.103755 Br\n0.012800 0.500000 0.884652 O\n0.987200 0.500000 0.115348 O\n0.512800 0.500000 0.615348 O\n0.487200 0.500000 0.384652 O\n0.858994 0.350834 0.991919 O\n0.141006 0.350834 0.008081 O\n0.358994 0.649166 0.508081 O\n0.641006 0.649166 0.491919 O\n0.141006 0.649166 0.008081 O\n0.858994 0.649166 0.991919 O\n0.641006 0.350834 0.491919 O\n0.358994 0.350834 0.508081 O\n0.371839 0.500000 0.924111 O\n0.628161 0.500000 0.075889 O\n0.871839 0.500000 0.575889 O\n0.128161 0.500000 0.424111 O\n0.589467 0.353711 0.923392 O\n0.410533 0.353711 0.076608 O\n0.089467 0.646289 0.576608 O\n0.910533 0.646289 0.423392 O\n0.410533 0.646289 0.076608 O\n0.589467 0.646289 0.923392 O\n0.910533 0.353711 0.423392 O\n0.089467 0.353711 0.576608 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Mn",
"Zn",
"Br",
"O"
],
"chemical_system": "Br-Mn-O-Zn",
"density": 2.3010630638491376,
"density_atomic": 0.031026210961745813,
"volume": 1547.0790184203365,
"volume_molar": 19.409849199520625,
"formula_full": "Mn4 Zn4 Br16 O24",
"formula_reduced": "MnZn(Br2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -205.15299094,
"energy_per_atom": -4.2740206445833335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.99299094,
"band_gap": 0.0024000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.222000Z",
"spacegroup": 55
},
{
"id": "mp-1033660",
"created_at": "2022-09-04T14:39:42.840924Z",
"structure_string": "Hf1 Mg14 C1 O16\n1.0\n8.738782 0.000000 0.000000\n0.000000 8.919443 0.000000\n-0.000000 0.000000 4.187701\nHf Mg C O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.224098 0.500000 Mg\n0.000000 0.775902 0.500000 Mg\n0.500000 0.242925 0.500000 Mg\n0.500000 0.757074 0.500000 Mg\n0.247640 -0.000000 0.500000 Mg\n0.262715 0.500000 0.500000 Mg\n0.752360 0.000000 0.500000 Mg\n0.737285 0.500000 0.500000 Mg\n0.248928 0.229958 -0.000000 Mg\n0.248928 0.770042 0.000000 Mg\n0.751072 0.229958 -0.000000 Mg\n0.751072 0.770042 0.000000 Mg\n0.000000 0.000000 0.000000 C\n0.281152 0.000000 -0.000000 O\n0.244085 0.500000 -0.000000 O\n0.718848 0.000000 -0.000000 O\n0.755915 0.500000 0.000000 O\n0.246399 0.250472 0.500000 O\n0.246399 0.749528 0.500000 O\n0.753601 0.250472 0.500000 O\n0.753601 0.749528 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.276569 0.000000 O\n0.000000 0.723431 0.000000 O\n0.500000 0.260242 0.000000 O\n0.500000 0.739758 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"C",
"O"
],
"chemical_system": "C-Hf-Mg-O",
"density": 4.002466178279357,
"density_atomic": 0.09803602021937147,
"volume": 326.4106389508144,
"volume_molar": 6.1427837916354475,
"formula_full": "Hf1 Mg14 C1 O16",
"formula_reduced": "HfMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -207.52351129,
"energy_per_atom": -6.4851097278125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.53151129,
"band_gap": 1.4171000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0000171,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.849000Z",
"spacegroup": 47
},
{
"id": "mp-752425",
"created_at": "2022-09-04T14:39:42.841301Z",
"structure_string": "Dy8 Ti8 O28\n1.0\n5.352460 0.000000 0.000000\n0.000000 7.545854 0.000000\n0.000000 1.912283 13.072656\nDy Ti O\n8 8 28\ndirect\n0.773544 0.766593 0.922932 Dy\n0.360770 0.857809 0.562988 Dy\n0.247516 0.714488 0.133755 Dy\n0.780037 0.645652 0.384199 Dy\n0.280037 0.354348 0.615801 Dy\n0.747516 0.285512 0.866245 Dy\n0.860770 0.142191 0.437012 Dy\n0.273544 0.233407 0.077068 Dy\n0.284672 0.930447 0.320649 Ti\n0.769926 0.969261 0.121441 Ti\n0.795098 0.589817 0.672276 Ti\n0.268103 0.529739 0.875306 Ti\n0.768103 0.470261 0.124694 Ti\n0.295098 0.410183 0.327724 Ti\n0.269926 0.030739 0.878559 Ti\n0.784672 0.069553 0.679351 Ti\n0.433915 0.988587 0.179007 O\n0.563088 0.927410 0.407650 O\n0.671979 0.827369 0.686701 O\n0.349927 0.779186 0.882474 O\n0.067238 0.861499 0.430685 O\n0.041023 0.939483 0.025062 O\n0.952835 0.869848 0.232594 O\n0.095431 0.635057 0.616003 O\n0.932435 0.576114 0.822271 O\n0.379814 0.672773 0.305844 O\n0.651451 0.728173 0.088555 O\n0.587960 0.587982 0.553758 O\n0.538913 0.452936 0.973705 O\n0.452666 0.484459 0.765104 O\n0.952666 0.515541 0.234896 O\n0.038913 0.547064 0.026295 O\n0.087960 0.412018 0.446242 O\n0.151451 0.271827 0.911444 O\n0.879814 0.327227 0.694156 O\n0.432435 0.423886 0.177729 O\n0.595431 0.364943 0.383997 O\n0.452835 0.130152 0.767406 O\n0.541023 0.060517 0.974938 O\n0.567238 0.138501 0.569315 O\n0.849927 0.220814 0.117526 O\n0.171979 0.172631 0.313299 O\n0.063088 0.072590 0.592350 O\n0.933915 0.011413 0.820993 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Dy",
"Ti",
"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.70178387764306,
"density_atomic": 0.0833349184803133,
"volume": 527.9899566997763,
"volume_molar": 7.226431452528086,
"formula_full": "Dy8 Ti8 O28",
"formula_reduced": "Dy2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -405.35435063000006,
"energy_per_atom": -9.212598877954546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.11835063,
"band_gap": 2.7747,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.173000Z",
"spacegroup": 4
},
{
"id": "mp-1030699",
"created_at": "2022-09-04T14:39:42.913733Z",
"structure_string": "Na1 Mg6 B1 O7\n1.0\n7.985964 -0.000000 0.000000\n0.000000 4.463812 0.000000\n0.000000 0.000000 4.463812\nNa Mg B O\n1 6 1 7\ndirect\n0.002401 0.000000 0.000000 Na\n0.002691 0.500000 0.500000 Mg\n0.496838 0.500000 0.500000 Mg\n0.254438 0.000000 0.500000 Mg\n0.744505 0.000000 0.500000 Mg\n0.254438 0.500000 -0.000000 Mg\n0.744505 0.500000 -0.000000 Mg\n0.500967 -0.000000 0.000000 B\n0.326696 0.000000 0.000000 O\n0.676185 0.000000 0.000000 O\n0.749310 0.500000 0.500000 O\n0.998988 -0.000000 0.500000 O\n0.499525 0.000000 0.500000 O\n0.998988 0.500000 0.000000 O\n0.499525 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.0432459129453706,
"density_atomic": 0.09426535778255288,
"volume": 159.1252646025206,
"volume_molar": 6.388498279390828,
"formula_full": "Na1 Mg6 B1 O7",
"formula_reduced": "NaMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -87.63091989,
"energy_per_atom": -5.8420613260000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.82191989,
"band_gap": 3.494399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.374000Z",
"spacegroup": 99
},
{
"id": "mp-17288",
"created_at": "2022-09-04T14:39:42.988334Z",
"structure_string": "Li8 Zn4 Si4 O16\n1.0\n10.735374 0.000000 0.000000\n0.000000 5.107766 0.000000\n0.000000 5.042162 6.323415\nLi Zn Si O\n8 4 4 16\ndirect\n0.663158 0.684979 0.506535 Li\n0.575277 0.538205 0.259872 Li\n0.075277 0.461795 0.240128 Li\n0.424723 0.461795 0.740128 Li\n0.924723 0.538205 0.759872 Li\n0.163158 0.315021 0.993465 Li\n0.336842 0.315021 0.493465 Li\n0.836842 0.684979 0.006535 Li\n0.664456 0.190498 0.001409 Zn\n0.164456 0.809502 0.498591 Zn\n0.335544 0.809502 0.998591 Zn\n0.835544 0.190498 0.501409 Zn\n0.911929 0.935967 0.253843 Si\n0.411929 0.064033 0.246157 Si\n0.088071 0.064033 0.746157 Si\n0.588071 0.935967 0.753843 Si\n0.660328 0.826825 0.969490 O\n0.160328 0.173175 0.530510 O\n0.339672 0.173175 0.030510 O\n0.839560 0.256765 0.039494 O\n0.839672 0.826825 0.469490 O\n0.660440 0.256765 0.539494 O\n0.160440 0.743235 0.960506 O\n0.339560 0.743235 0.460506 O\n0.589441 0.610653 0.754311 O\n0.089441 0.389347 0.745689 O\n0.410559 0.389347 0.245689 O\n0.910559 0.610653 0.254311 O\n0.443646 0.055015 0.743809 O\n0.943646 0.944985 0.756191 O\n0.556354 0.944985 0.256191 O\n0.056354 0.055015 0.243809 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Zn",
"Si",
"O"
],
"chemical_system": "Li-O-Si-Zn",
"density": 3.282875545172151,
"density_atomic": 0.09228903848327374,
"volume": 346.73673630048285,
"volume_molar": 6.525304477076592,
"formula_full": "Li8 Zn4 Si4 O16",
"formula_reduced": "Li2ZnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -205.71291815,
"energy_per_atom": -6.4285286921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.72091815,
"band_gap": 3.633,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002052,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.712000Z",
"spacegroup": 14
},
{
"id": "mp-754546",
"created_at": "2022-09-04T14:39:42.827840Z",
"structure_string": "Li2 Nb2 Fe2 O8\n1.0\n6.197954 0.000332 -0.001744\n0.001634 3.582773 -5.066798\n3.097633 1.829411 5.092703\nLi Nb Fe O\n2 2 2 8\ndirect\n0.107196 0.142748 0.285495 Li\n0.892804 0.857250 0.714504 Li\n0.000002 0.499997 0.999996 Nb\n0.500002 0.499997 0.999997 Nb\n0.500004 0.500000 0.500018 Fe\n0.499991 0.000014 0.499998 Fe\n0.244683 0.275588 0.551636 O\n0.703935 0.276110 0.551770 O\n0.296063 0.723891 0.448228 O\n0.755319 0.724409 0.448362 O\n0.244899 0.287577 0.010147 O\n0.244821 0.722569 0.010148 O\n0.755102 0.712420 0.989851 O\n0.755180 0.277429 0.989851 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.277908158479424,
"density_atomic": 0.0820861996907316,
"volume": 170.55241992864177,
"volume_molar": 7.336361998349356,
"formula_full": "Li2 Nb2 Fe2 O8",
"formula_reduced": "LiNbFeO4",
"formula_anonymous": "ABCD4",
"energy": -114.70012303,
"energy_per_atom": -8.192865930714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.69212303,
"band_gap": 0.7841999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.282000Z",
"spacegroup": 74
},
{
"id": "mp-1226587",
"created_at": "2022-09-04T14:39:42.829056Z",
"structure_string": "Ce1 U4 O10\n1.0\n-2.714303 -2.714303 -0.000000\n0.000000 2.714303 -2.714303\n10.852616 -8.138315 -8.138315\nCe U O\n1 4 10\ndirect\n-0.000000 -0.000000 -0.000000 Ce\n0.800053 0.400026 0.200079 U\n0.599752 0.799876 0.399628 U\n0.400248 0.200124 0.600372 U\n0.199947 0.599974 0.799921 U\n0.895430 0.947715 0.843144 O\n0.100122 0.550061 0.650184 O\n0.299923 0.149962 0.449885 O\n0.704755 0.352378 0.057133 O\n0.500583 0.750292 0.250875 O\n0.295245 0.647622 0.942867 O\n0.499417 0.249708 0.749125 O\n0.700077 0.850038 0.550115 O\n0.104570 0.052285 0.156856 O\n0.899878 0.449939 0.349816 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ce",
"U",
"O"
],
"chemical_system": "Ce-O-U",
"density": 10.403448278533755,
"density_atomic": 0.07504761275814577,
"volume": 199.87311319735323,
"volume_molar": 8.024426812092498,
"formula_full": "Ce1 U4 O10",
"formula_reduced": "CeU4O10",
"formula_anonymous": "AB4C10",
"energy": -157.7823352,
"energy_per_atom": -10.518822346666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.9123352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.074000Z",
"spacegroup": 166
}
]
}