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=-total_magnetization&page=12190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12188",
"results": [
{
"id": "mp-14691",
"created_at": "2022-09-04T14:46:58.651107Z",
"structure_string": "Na4 Er4 P16 O48\n1.0\n13.200633 0.000000 0.000000\n0.000000 7.250637 0.000000\n0.000000 7.162484 9.765318\nNa Er P O\n4 4 16 48\ndirect\n0.223542 0.560907 0.939499 Na\n0.276458 0.560907 0.439499 Na\n0.776458 0.439093 0.060501 Na\n0.723542 0.439093 0.560501 Na\n0.722133 0.033221 0.478315 Er\n0.222133 0.966779 0.021685 Er\n0.277867 0.966779 0.521685 Er\n0.777867 0.033221 0.978315 Er\n0.115014 0.391099 0.235542 P\n0.396015 0.495293 0.255243 P\n0.103985 0.495293 0.755243 P\n0.603985 0.504707 0.744757 P\n0.615014 0.608901 0.264458 P\n0.896015 0.504707 0.244757 P\n0.384986 0.391099 0.735542 P\n0.884986 0.608901 0.764458 P\n0.627179 0.845477 0.801186 P\n0.093317 0.940339 0.292932 P\n0.406683 0.940339 0.792932 P\n0.906683 0.059661 0.707068 P\n0.127179 0.154523 0.698814 P\n0.372821 0.154523 0.198814 P\n0.872821 0.845477 0.301186 P\n0.593317 0.059661 0.207068 P\n0.650655 0.395491 0.396778 O\n0.150655 0.604509 0.103222 O\n0.349345 0.604509 0.603222 O\n0.849345 0.395491 0.896778 O\n0.663710 0.148824 0.088175 O\n0.163710 0.851176 0.411825 O\n0.336290 0.851176 0.911825 O\n0.836290 0.148824 0.588175 O\n0.833629 0.291710 0.301459 O\n0.333629 0.708290 0.198541 O\n0.166371 0.708290 0.698541 O\n0.666371 0.291710 0.801459 O\n0.885023 0.691073 0.093884 O\n0.385023 0.308927 0.406116 O\n0.114977 0.308927 0.906116 O\n0.614977 0.691073 0.593884 O\n0.614731 0.121695 0.303138 O\n0.792647 0.832972 0.393247 O\n0.114731 0.878305 0.196862 O\n0.885269 0.121695 0.803138 O\n0.865799 0.020898 0.149172 O\n0.365799 0.979102 0.350828 O\n0.134201 0.979102 0.850828 O\n0.634201 0.020898 0.649172 O\n0.518939 0.857460 0.857970 O\n0.018939 0.142540 0.642030 O\n0.481061 0.142540 0.142030 O\n0.981061 0.857460 0.357970 O\n0.987995 0.569456 0.712073 O\n0.487995 0.430544 0.787927 O\n0.012005 0.430544 0.287927 O\n0.512005 0.569456 0.212073 O\n0.626037 0.592408 0.837154 O\n0.126037 0.407592 0.662846 O\n0.373963 0.407592 0.162846 O\n0.873963 0.592408 0.337154 O\n0.918165 0.784252 0.798863 O\n0.418165 0.215748 0.701137 O\n0.081835 0.215748 0.201137 O\n0.581835 0.784252 0.298863 O\n0.814107 0.723725 0.645059 O\n0.314107 0.276275 0.854941 O\n0.185893 0.276275 0.354941 O\n0.685893 0.723725 0.145059 O\n0.707353 0.832972 0.893247 O\n0.207353 0.167028 0.606753 O\n0.292647 0.167028 0.106753 O\n0.385269 0.878305 0.696862 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Er",
"P",
"O"
],
"chemical_system": "Er-Na-O-P",
"density": 3.5968268924175786,
"density_atomic": 0.07703271169528976,
"volume": 934.667862723084,
"volume_molar": 7.817640879398291,
"formula_full": "Na4 Er4 P16 O48",
"formula_reduced": "NaEr(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.90646499,
"energy_per_atom": -7.73481201375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.93046499,
"band_gap": 5.6511000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.281000Z",
"spacegroup": 14
},
{
"id": "mp-7378",
"created_at": "2022-09-04T14:46:53.263654Z",
"structure_string": "Na4 Cd4 As4\n1.0\n4.518867 0.000000 0.000000\n0.000000 7.649481 0.000000\n0.000000 0.000000 8.179012\nNa Cd As\n4 4 4\ndirect\n0.250000 0.518482 0.673459 Na\n0.750000 0.481518 0.326541 Na\n0.250000 0.018482 0.826541 Na\n0.750000 0.981518 0.173459 Na\n0.750000 0.849979 0.574413 Cd\n0.750000 0.349979 0.925587 Cd\n0.250000 0.650021 0.074413 Cd\n0.250000 0.150021 0.425587 Cd\n0.250000 0.778548 0.390785 As\n0.750000 0.721452 0.890785 As\n0.750000 0.221452 0.609215 As\n0.250000 0.278548 0.109215 As\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Cd",
"As"
],
"chemical_system": "As-Cd-Na",
"density": 4.941197116592015,
"density_atomic": 0.042444250705960605,
"volume": 282.7238035872499,
"volume_molar": 14.188354511708432,
"formula_full": "Na4 Cd4 As4",
"formula_reduced": "NaCdAs",
"formula_anonymous": "ABC",
"energy": -32.1561912,
"energy_per_atom": -2.6796826,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.1561912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.379000Z",
"spacegroup": 62
},
{
"id": "mp-972825",
"created_at": "2022-09-04T14:47:14.035584Z",
"structure_string": "Si1 H8\n1.0\n-2.779461 2.779461 3.831761\n2.779461 -2.779461 3.831761\n2.779461 2.779461 -3.831761\nSi H\n1 8\ndirect\n0.000000 0.000000 0.000000 Si\n0.451113 0.451113 0.000000 H\n0.548887 0.548887 0.000000 H\n0.700967 0.200967 0.500000 H\n0.799033 0.299033 0.500000 H\n0.113518 0.331531 0.218012 H\n0.113518 0.895506 0.781988 H\n0.668469 0.886482 0.781988 H\n0.104494 0.886482 0.218012 H\n",
"nsites": 9,
"nelements": 2,
"elements": [
"Si",
"H"
],
"chemical_system": "H-Si",
"density": 0.5069510794667371,
"density_atomic": 0.07600863547708618,
"volume": 118.4075986038872,
"volume_molar": 7.922969176068757,
"formula_full": "Si1 H8",
"formula_reduced": "SiH8",
"formula_anonymous": "AB8",
"energy": -33.85259262,
"energy_per_atom": -3.76139918,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.49159262,
"band_gap": 6.98,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.447000Z",
"spacegroup": 119
},
{
"id": "mp-1174887",
"created_at": "2022-09-04T14:47:01.867561Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.391248 4.903193 0.000000\n-4.391248 4.903193 0.000000\n0.000000 0.866069 4.974303\nLi Mn Co O\n7 2 3 12\ndirect\n0.242958 0.244926 0.758433 Li\n0.588392 0.914657 0.753549 Li\n0.085343 0.411608 0.246451 Li\n0.421246 0.083766 0.251748 Li\n0.916234 0.578754 0.748252 Li\n0.755074 0.757042 0.241567 Li\n0.835343 0.164657 0.000000 Li\n0.998694 0.001306 0.500000 Mn\n0.503915 0.496085 0.000000 Mn\n0.334847 0.665153 0.500000 Co\n0.676204 0.323796 0.500000 Co\n0.158060 0.841940 0.000000 Co\n0.277597 0.947046 0.622833 O\n0.611258 0.610514 0.648607 O\n0.121783 0.104329 0.150150 O\n0.445533 0.768459 0.123738 O\n0.959233 0.269921 0.610221 O\n0.764733 0.456089 0.141041 O\n0.231541 0.554467 0.876262 O\n0.543911 0.235267 0.858959 O\n0.052954 0.722403 0.377167 O\n0.389486 0.388742 0.351393 O\n0.895671 0.878217 0.849850 O\n0.730079 0.040767 0.389779 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.087342307982008,
"density_atomic": 0.11204231066836293,
"volume": 214.20479332167872,
"volume_molar": 5.374880903541071,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.36833308,
"energy_per_atom": -6.598680545000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.87433308,
"band_gap": 0.9155000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.418000Z",
"spacegroup": 5
},
{
"id": "mp-608016",
"created_at": "2022-09-04T14:46:53.480793Z",
"structure_string": "Mg2 Fe4 O8\n1.0\n5.232235 0.001349 3.019759\n1.745353 4.932544 -3.019765\n-5.232237 -0.001353 3.019764\nMg Fe O\n2 4 8\ndirect\n0.375000 0.125000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.000000 0.500001 0.000000 Fe\n0.000000 0.999999 0.499999 Fe\n0.000000 0.499999 0.499999 Fe\n0.499999 0.500001 0.000001 Fe\n0.219365 0.739784 0.479579 O\n0.239796 0.260215 0.979580 O\n0.239784 0.719366 0.979582 O\n0.239784 0.260202 0.520419 O\n0.760216 0.280633 0.020418 O\n0.760216 0.739798 0.479582 O\n0.780635 0.260215 0.520421 O\n0.760205 0.739785 0.020420 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.261592748084419,
"density_atomic": 0.08982701349819915,
"volume": 155.8551203562019,
"volume_molar": 6.7041533782270655,
"formula_full": "Mg2 Fe4 O8",
"formula_reduced": "Mg(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.08033241,
"energy_per_atom": -7.5771666007142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.56033241,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.903000Z",
"spacegroup": 227
},
{
"id": "mp-1245017",
"created_at": "2022-09-04T14:47:01.948368Z",
"structure_string": "Y40 O60\n1.0\n11.616158 0.386555 0.506774\n0.365349 11.599274 0.295162\n0.497634 0.304460 12.013442\nY O\n40 60\ndirect\n0.856638 0.258897 0.143142 Y\n0.958976 0.172545 0.762361 Y\n0.849921 0.953367 0.081230 Y\n0.254690 0.207059 0.272113 Y\n0.214403 0.774659 0.388451 Y\n0.622027 0.774614 0.217735 Y\n0.714390 0.763104 0.473332 Y\n0.494441 0.372625 0.764762 Y\n0.068968 0.439668 0.212903 Y\n0.205918 0.335721 0.734990 Y\n0.695260 0.203665 0.924557 Y\n0.134653 0.829041 0.092659 Y\n0.251307 0.607276 0.898495 Y\n0.748472 0.482052 0.647697 Y\n0.433853 0.104203 0.739980 Y\n0.659058 0.557804 0.931225 Y\n0.899246 0.931878 0.601954 Y\n0.776333 0.474990 0.363880 Y\n0.478574 0.829979 0.965696 Y\n0.498764 0.303292 0.474867 Y\n0.171073 0.147797 0.997426 Y\n0.990545 0.269582 0.456942 Y\n0.923803 0.393853 0.906025 Y\n0.173887 0.064929 0.559486 Y\n0.350032 0.331542 0.013223 Y\n0.472138 0.627159 0.456712 Y\n0.722677 0.200651 0.615826 Y\n0.558492 0.722299 0.712364 Y\n0.585718 0.360379 0.153487 Y\n0.952138 0.705621 0.326625 Y\n0.941862 0.624134 0.056905 Y\n0.373812 0.630395 0.154235 Y\n0.709523 0.916050 0.807555 Y\n0.289898 0.801035 0.649711 Y\n0.204415 0.496863 0.482688 Y\n0.490600 0.080025 0.180895 Y\n0.493576 0.981310 0.480634 Y\n0.978404 0.007462 0.343276 Y\n0.001324 0.626365 0.738961 Y\n0.041249 0.881623 0.838812 Y\n0.384287 0.716870 0.797814 O\n0.808803 0.801337 0.189665 O\n0.737913 0.007700 0.955304 O\n0.152591 0.360225 0.367345 O\n0.420245 0.285659 0.182865 O\n0.968212 0.809798 0.004441 O\n0.965124 0.411452 0.073530 O\n0.308952 0.761084 0.035246 O\n0.638878 0.633194 0.344386 O\n0.109549 0.981463 0.973970 O\n0.602629 0.367913 0.599191 O\n0.640957 0.745926 0.879203 O\n0.390998 0.460660 0.441566 O\n0.587858 0.193683 0.776811 O\n0.919281 0.076607 0.187558 O\n0.386884 0.722317 0.307841 O\n0.827254 0.358816 0.521302 O\n0.921274 0.330617 0.294947 O\n0.590370 0.527884 0.779278 O\n0.085381 0.855542 0.267695 O\n0.120772 0.114366 0.383698 O\n0.336356 0.999248 0.625490 O\n0.110689 0.487820 0.650750 O\n0.896651 0.103764 0.495597 O\n0.119325 0.620809 0.369063 O\n0.897939 0.563467 0.235213 O\n0.101717 0.640397 0.124659 O\n0.150174 0.885139 0.523452 O\n0.535951 0.344448 0.956714 O\n0.513989 0.944932 0.819569 O\n0.610440 0.890268 0.359204 O\n0.532376 0.910449 0.110883 O\n0.906677 0.808422 0.751724 O\n0.315291 0.507944 0.051723 O\n0.279883 0.663787 0.530478 O\n0.742815 0.414222 0.033550 O\n0.315363 0.193518 0.875234 O\n0.315656 0.441163 0.831788 O\n0.834058 0.545096 0.804577 O\n0.373475 0.278897 0.643526 O\n0.806458 0.304652 0.762014 O\n0.549359 0.642417 0.084728 O\n0.407228 0.100798 0.356636 O\n0.631523 0.363006 0.326242 O\n0.048910 0.009730 0.701389 O\n0.701860 0.854364 0.630569 O\n0.624579 0.617089 0.572744 O\n0.661370 0.187119 0.125707 O\n0.077661 0.266608 0.859177 O\n0.173907 0.291412 0.123039 O\n0.087406 0.233890 0.618796 O\n0.048417 0.556052 0.898732 O\n0.466765 0.796695 0.557597 O\n0.149739 0.739406 0.780020 O\n0.881089 0.203341 0.964357 O\n0.570020 0.124967 0.549548 O\n0.887579 0.857053 0.435127 O\n0.809879 0.059910 0.720170 O\n0.313054 0.092455 0.121443 O\n0.848465 0.611130 0.469279 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Y",
"O"
],
"chemical_system": "O-Y",
"density": 4.648936573103709,
"density_atomic": 0.061991414984944364,
"volume": 1613.126592194849,
"volume_molar": 9.714475401896498,
"formula_full": "Y40 O60",
"formula_reduced": "Y2O3",
"formula_anonymous": "A2B3",
"energy": -928.64530887,
"energy_per_atom": -9.2864530887,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -887.42530887,
"band_gap": 2.8130999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.603000Z",
"spacegroup": 1
},
{
"id": "mp-1522439",
"created_at": "2022-09-04T14:47:01.950446Z",
"structure_string": "Ba8 Nd4 Sb4 O24\n1.0\n8.688193 0.000000 0.000000\n-0.000000 8.688193 0.000000\n-0.000000 -0.000000 8.688193\nBa Nd Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Nd\n0.750000 0.250000 0.250000 Nd\n0.250000 0.750000 0.250000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.250000 0.250000 Sb\n0.250000 0.750000 0.750000 Sb\n0.750000 0.250000 0.750000 Sb\n0.750000 0.750000 0.250000 Sb\n0.236064 0.264516 0.482168 O\n0.236064 0.735484 0.517832 O\n0.763936 0.264516 0.517832 O\n0.763936 0.735484 0.482168 O\n0.264516 0.482168 0.236064 O\n0.735484 0.517832 0.236064 O\n0.264516 0.517832 0.763936 O\n0.735484 0.482168 0.763936 O\n0.482168 0.236064 0.264516 O\n0.517832 0.236064 0.735484 O\n0.517832 0.763936 0.264516 O\n0.482168 0.763936 0.735484 O\n0.263936 0.235484 0.017832 O\n0.263936 0.764516 0.982168 O\n0.736064 0.235484 0.982168 O\n0.736064 0.764516 0.017832 O\n0.235484 0.017832 0.263936 O\n0.764516 0.982168 0.263936 O\n0.235484 0.982168 0.736064 O\n0.764516 0.017832 0.736064 O\n0.017832 0.263936 0.235484 O\n0.982168 0.263936 0.764516 O\n0.982168 0.736064 0.235484 O\n0.017832 0.736064 0.764516 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ba-Nd-O-Sb",
"density": 6.447971214560974,
"density_atomic": 0.060991822671104944,
"volume": 655.8256213410411,
"volume_molar": 9.873685514325524,
"formula_full": "Ba8 Nd4 Sb4 O24",
"formula_reduced": "Ba2NdSbO6",
"formula_anonymous": "ABC2D6",
"energy": -290.03842476,
"energy_per_atom": -7.250960619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.55042476,
"band_gap": 3.5815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.056000Z",
"spacegroup": 201
},
{
"id": "mp-774463",
"created_at": "2022-09-04T14:47:01.713823Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n4.379791 7.387809 0.000000\n-4.379791 7.387809 0.000000\n0.000000 4.777801 7.093940\nLi Cr P O\n6 4 6 24\ndirect\n0.995122 0.502979 0.722381 Li\n0.849404 0.150596 0.000000 Li\n0.497021 0.004878 0.277619 Li\n0.153567 0.846433 0.500000 Li\n0.749440 0.656571 0.096175 Li\n0.343429 0.250560 0.903825 Li\n0.855148 0.361495 0.607900 Cr\n0.638505 0.144852 0.392100 Cr\n0.354303 0.854661 0.105428 Cr\n0.145339 0.645697 0.894572 Cr\n0.249108 0.048266 0.702336 P\n0.951734 0.750892 0.297664 P\n0.544270 0.455730 0.000000 P\n0.459940 0.540060 0.500000 P\n0.036926 0.249625 0.208487 P\n0.750375 0.963074 0.791513 P\n0.712988 0.999038 0.619620 O\n0.485660 0.376737 0.455808 O\n0.076059 0.230779 0.704399 O\n0.876732 0.207140 0.219872 O\n0.408031 0.069865 0.511759 O\n0.196023 0.885641 0.731611 O\n0.930135 0.591969 0.488241 O\n0.769221 0.923941 0.295601 O\n0.567661 0.261326 0.158113 O\n0.623263 0.514340 0.544192 O\n0.265516 0.566195 0.662704 O\n0.000962 0.287012 0.380380 O\n0.983994 0.694322 0.135593 O\n0.738674 0.432339 0.841887 O\n0.384913 0.484401 0.944345 O\n0.433805 0.734484 0.337296 O\n0.230547 0.087365 0.184663 O\n0.066186 0.414132 0.017241 O\n0.792860 0.123268 0.780128 O\n0.585868 0.933814 0.982759 O\n0.114359 0.803977 0.268389 O\n0.912635 0.769453 0.815337 O\n0.515599 0.615087 0.055655 O\n0.305678 0.016006 0.864407 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.964077452159347,
"density_atomic": 0.08713114857313062,
"volume": 459.0780754649106,
"volume_molar": 6.911581975698986,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -306.31613869,
"energy_per_atom": -7.65790346725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.83213869,
"band_gap": 2.8011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.549000Z",
"spacegroup": 5
},
{
"id": "mp-1520495",
"created_at": "2022-09-04T14:46:58.233219Z",
"structure_string": "Na1 Sr1 In1 W1 O6\n1.0\n-0.000000 -4.084374 -4.084374\n4.084374 -0.000000 -4.084374\n4.084374 -4.084374 0.000000\nNa Sr In W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 -0.000000 In\n0.500000 0.500000 0.500000 W\n0.737735 0.262265 0.262265 O\n0.262265 0.737735 0.737735 O\n0.737735 0.262265 0.737735 O\n0.262265 0.737735 0.262265 O\n0.737735 0.737735 0.262265 O\n0.262265 0.262265 0.737735 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"In",
"W",
"O"
],
"chemical_system": "In-Na-O-Sr-W",
"density": 6.156885746113235,
"density_atomic": 0.07338266766863813,
"volume": 136.27196063729016,
"volume_molar": 8.206489285989406,
"formula_full": "Na1 Sr1 In1 W1 O6",
"formula_reduced": "NaSrInWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.36038104,
"energy_per_atom": -7.2360381039999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.80038104,
"band_gap": 3.4538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.826000Z",
"spacegroup": 216
},
{
"id": "mp-651406",
"created_at": "2022-09-04T14:46:53.609035Z",
"structure_string": "Mn8 In8 Fe8 C72 O72\n1.0\n12.461670 0.015440 -5.013496\n-2.021167 12.299280 -5.032689\n0.006315 -0.020589 17.920974\nMn In Fe C O\n8 8 8 72 72\ndirect\n0.839077 0.184521 0.062983 Mn\n0.879024 0.338876 0.562096 Mn\n0.122895 0.662641 0.437719 Mn\n0.224462 0.378409 0.062000 Mn\n0.316250 0.275072 0.436748 Mn\n0.161158 0.815367 0.937046 Mn\n0.773664 0.620676 0.936481 Mn\n0.682609 0.725669 0.562246 Mn\n0.265639 0.082927 0.438329 In\n0.738699 0.917928 0.564035 In\n0.824778 0.147296 0.562628 In\n0.353308 0.762394 0.937026 In\n0.646501 0.237336 0.062020 In\n0.416827 0.325719 0.062695 In\n0.583064 0.672710 0.938038 In\n0.174596 0.854685 0.437585 In\n0.398509 0.647438 0.797613 Fe\n0.149791 0.897860 0.296823 Fe\n0.289704 0.039248 0.578810 Fe\n0.462637 0.211278 0.921378 Fe\n0.601199 0.351568 0.202412 Fe\n0.711180 0.961623 0.422373 Fe\n0.538122 0.788842 0.077593 Fe\n0.852528 0.102802 0.703734 Fe\n0.895276 0.322687 0.151038 C\n0.716789 0.134122 0.680187 C\n0.787982 0.570474 0.023159 C\n0.526157 0.343351 0.945743 C\n0.744976 0.670889 0.848490 C\n0.078971 0.764770 0.220093 C\n0.692673 0.486737 0.850950 C\n0.265818 0.639841 0.719898 C\n0.177465 0.245487 0.349818 C\n0.734514 0.358345 0.278667 C\n0.929033 0.265321 0.475608 C\n0.288283 0.982103 0.654098 C\n0.650413 0.593660 0.560284 C\n0.632289 0.804782 0.647443 C\n0.421743 0.102120 0.943629 C\n0.262493 0.326051 0.523008 C\n0.091830 0.532878 0.439821 C\n0.013595 0.344590 0.647336 C\n0.601932 0.023972 0.445350 C\n0.070386 0.734563 0.522835 C\n0.157958 0.865497 0.852674 C\n0.285774 0.866499 0.321803 C\n0.546724 0.712582 0.475358 C\n0.102878 0.677878 0.847673 C\n0.545775 0.216200 0.179162 C\n0.262888 0.697070 0.523679 C\n0.578566 0.897774 0.054886 C\n0.739017 0.303919 0.476916 C\n0.368576 0.536082 0.822516 C\n0.212194 0.430967 0.977184 C\n0.921922 0.236462 0.779437 C\n0.819783 0.756008 0.651173 C\n0.520629 0.134753 0.846376 C\n0.453013 0.783087 0.820761 C\n0.714879 0.019102 0.347838 C\n0.253518 0.328640 0.150036 C\n0.987901 0.657328 0.353021 C\n0.825192 0.761652 0.020575 C\n0.174604 0.237759 0.977200 C\n0.805811 0.241046 0.978571 C\n0.964193 0.047273 0.679432 C\n0.969764 0.151635 0.062289 C\n0.143163 0.955757 0.220838 C\n0.910378 0.469008 0.560458 C\n0.031380 0.849096 0.939499 C\n0.766899 0.047808 0.977018 C\n0.172444 0.604301 0.348847 C\n0.633905 0.463669 0.179243 C\n0.842235 0.134920 0.147640 C\n0.330227 0.214432 0.847616 C\n0.860433 0.046766 0.781114 C\n0.398586 0.975412 0.556034 C\n0.738995 0.673058 0.477738 C\n0.842761 0.921379 0.446583 C\n0.475495 0.657568 0.055843 C\n0.157110 0.077622 0.556061 C\n0.347919 0.406470 0.437306 C\n0.092546 0.409765 0.059752 C\n0.544473 0.421265 0.279296 C\n0.828477 0.396336 0.650068 C\n0.364221 0.193847 0.350552 C\n0.481757 0.866792 0.153113 C\n0.904821 0.588508 0.937546 C\n0.037653 0.953837 0.319902 C\n0.305025 0.511636 0.148701 C\n0.670631 0.786486 0.151378 C\n0.452989 0.289111 0.522575 C\n0.233981 0.951625 0.023231 C\n0.195790 0.760115 0.022211 C\n0.635088 0.828720 0.348294 C\n0.454905 0.577661 0.720646 C\n0.365549 0.172597 0.651521 C\n0.948755 0.870635 0.942432 O\n0.611826 0.972497 0.047382 O\n0.566904 0.427395 0.956209 O\n0.933170 0.408696 0.206766 O\n0.372530 0.843487 0.332924 O\n0.859425 0.849873 0.073801 O\n0.179813 0.632797 0.667083 O\n0.725892 0.960687 0.925095 O\n0.512200 0.130475 0.170135 O\n0.007006 0.427517 0.057363 O\n0.393560 0.144215 0.296311 O\n0.435838 0.574480 0.047802 O\n0.903081 0.652239 0.300347 O\n0.539307 0.301788 0.576084 O\n0.527424 0.063911 0.454910 O\n0.272611 0.301429 0.207559 O\n0.353732 0.595107 0.203180 O\n0.033408 0.678415 0.167812 O\n0.962107 0.223862 0.422151 O\n0.243397 0.216562 0.800853 O\n0.091484 0.228965 0.294456 O\n0.926411 0.890158 0.456502 O\n0.486003 0.869081 0.829869 O\n0.142688 0.148784 0.924893 O\n0.928092 0.552081 0.558073 O\n0.274402 0.038742 0.075448 O\n0.651335 0.281044 0.422432 O\n0.064608 0.592577 0.790977 O\n0.487554 0.533293 0.666966 O\n0.460439 0.701305 0.422268 O\n0.800792 0.536414 0.076034 O\n0.154982 0.895343 0.799139 O\n0.349813 0.717813 0.578943 O\n0.630727 0.507899 0.557539 O\n0.097579 0.350520 0.701298 O\n0.472885 0.934511 0.547131 O\n0.960381 0.986820 0.328506 O\n0.586698 0.741651 0.301718 O\n0.772968 0.637383 0.423825 O\n0.643184 0.403649 0.796301 O\n0.821311 0.366209 0.330732 O\n0.367719 0.491694 0.439123 O\n0.201060 0.565619 0.292038 O\n0.072946 0.450418 0.442715 O\n0.287367 0.944221 0.702496 O\n0.229784 0.358803 0.577955 O\n0.966254 0.323434 0.831069 O\n0.717098 0.056113 0.299231 O\n0.052560 0.130299 0.059643 O\n0.845741 0.105200 0.201346 O\n0.798019 0.433974 0.705903 O\n0.989882 0.569702 0.939306 O\n0.390296 0.027284 0.952024 O\n0.199732 0.465791 0.924797 O\n0.602873 0.852658 0.702053 O\n0.729557 0.701273 0.793042 O\n0.073132 0.107735 0.547164 O\n0.784061 0.276042 0.925135 O\n0.414408 0.259474 0.698011 O\n0.033774 0.774602 0.574142 O\n0.630495 0.157905 0.670116 O\n0.904872 0.772716 0.707669 O\n0.756702 0.784685 0.199418 O\n0.868345 0.012725 0.833667 O\n0.218157 0.728438 0.077645 O\n0.558672 0.086248 0.797664 O\n0.346688 0.459460 0.832818 O\n0.659277 0.540463 0.170674 O\n0.509681 0.465409 0.331566 O\n0.135171 0.992890 0.170060 O\n0.040828 0.013850 0.669827 O\n0.445356 0.917743 0.202250 O\n",
"nsites": 168,
"nelements": 5,
"elements": [
"Mn",
"In",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-In-Mn-O",
"density": 2.310769893636467,
"density_atomic": 0.06117570455022403,
"volume": 2746.188233305517,
"volume_molar": 9.844007199060442,
"formula_full": "Mn8 In8 Fe8 C72 O72",
"formula_reduced": "MnInFe(CO)9",
"formula_anonymous": "ABCD9E9",
"energy": -1299.22660883,
"energy_per_atom": -7.7334917192261905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1218.37060883,
"band_gap": 2.1518,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.135000Z",
"spacegroup": 2
},
{
"id": "mp-1197684",
"created_at": "2022-09-04T14:46:57.471096Z",
"structure_string": "Na20 Al4 H32 O32\n1.0\n9.463854 0.000000 0.000000\n0.000000 9.463854 0.000000\n0.000000 0.000000 9.660960\nNa Al H O\n20 4 32 32\ndirect\n0.377582 0.869351 0.483238 Na\n0.622418 0.130649 0.983238 Na\n0.369351 0.122418 0.733238 Na\n0.630649 0.877582 0.233238 Na\n0.130649 0.622418 0.016762 Na\n0.869351 0.377582 0.516762 Na\n0.122418 0.369351 0.266762 Na\n0.877582 0.630649 0.766762 Na\n0.114460 0.628209 0.527824 Na\n0.885540 0.371791 0.027824 Na\n0.128209 0.385540 0.777824 Na\n0.871791 0.614460 0.277824 Na\n0.371791 0.885540 0.972176 Na\n0.628209 0.114460 0.472176 Na\n0.385540 0.128209 0.222176 Na\n0.614460 0.871791 0.722176 Na\n0.876085 0.876085 0.500000 Na\n0.123915 0.123915 0.000000 Na\n0.376085 0.623915 0.750000 Na\n0.623915 0.376085 0.250000 Na\n0.130854 0.869146 0.250000 Al\n0.869146 0.130854 0.750000 Al\n0.369146 0.369146 0.500000 Al\n0.630854 0.630854 0.000000 Al\n0.892786 0.952902 0.203632 H\n0.107214 0.047098 0.703632 H\n0.452902 0.607214 0.453632 H\n0.547098 0.392786 0.953632 H\n0.047098 0.107214 0.296368 H\n0.952902 0.892786 0.796368 H\n0.607214 0.452902 0.546368 H\n0.392786 0.547098 0.046368 H\n0.362657 0.782783 0.193805 H\n0.637343 0.217217 0.693805 H\n0.282783 0.137343 0.443805 H\n0.717217 0.862657 0.943805 H\n0.217217 0.637343 0.306195 H\n0.782783 0.362657 0.806195 H\n0.137343 0.282783 0.556195 H\n0.862657 0.717217 0.056195 H\n0.131942 0.968993 0.481074 H\n0.868058 0.031007 0.981074 H\n0.468993 0.368058 0.731074 H\n0.531007 0.631942 0.231074 H\n0.031007 0.868058 0.018926 H\n0.968993 0.131942 0.518926 H\n0.368058 0.468993 0.268926 H\n0.631942 0.531007 0.768926 H\n0.635593 0.762532 0.460931 H\n0.364407 0.237468 0.960931 H\n0.262532 0.864407 0.710931 H\n0.737468 0.135593 0.210931 H\n0.237468 0.364407 0.039069 H\n0.762532 0.635593 0.539069 H\n0.864407 0.262532 0.289069 H\n0.135593 0.737468 0.789069 H\n0.924382 0.863523 0.242360 O\n0.075618 0.136477 0.742360 O\n0.363523 0.575618 0.492360 O\n0.636477 0.424382 0.992360 O\n0.136477 0.075618 0.257640 O\n0.863523 0.924382 0.757640 O\n0.575618 0.363523 0.507640 O\n0.424382 0.636477 0.007640 O\n0.336163 0.871115 0.239813 O\n0.663837 0.128885 0.739813 O\n0.371115 0.163837 0.489813 O\n0.628885 0.836163 0.989813 O\n0.128885 0.663837 0.260187 O\n0.871115 0.336163 0.760187 O\n0.163837 0.371115 0.510187 O\n0.836163 0.628885 0.010187 O\n0.129405 0.869808 0.454308 O\n0.870595 0.130192 0.954308 O\n0.369808 0.370595 0.704308 O\n0.630192 0.629405 0.204308 O\n0.130192 0.870595 0.045692 O\n0.869808 0.129405 0.545692 O\n0.370595 0.369808 0.295692 O\n0.629405 0.630192 0.795692 O\n0.620702 0.863260 0.477582 O\n0.379298 0.136740 0.977582 O\n0.363260 0.879298 0.727582 O\n0.636740 0.120702 0.227582 O\n0.136740 0.379298 0.022418 O\n0.863260 0.620702 0.522418 O\n0.879298 0.363260 0.272418 O\n0.120702 0.636740 0.772418 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Na",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Na-O",
"density": 2.133931707890366,
"density_atomic": 0.10170125792334457,
"volume": 865.2793662230645,
"volume_molar": 5.921402431953277,
"formula_full": "Na20 Al4 H32 O32",
"formula_reduced": "Na5Al(HO)8",
"formula_anonymous": "AB5C8D8",
"energy": -459.81134415,
"energy_per_atom": -5.225128910795455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.82734415,
"band_gap": 3.2472,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.952000Z",
"spacegroup": 96
},
{
"id": "mp-1196273",
"created_at": "2022-09-04T14:47:01.483733Z",
"structure_string": "Bi32 B8 P8 O80\n1.0\n5.598642 0.000000 0.000000\n0.000000 14.450660 0.000000\n0.000000 0.000000 22.649142\nBi B P O\n32 8 8 80\ndirect\n0.071692 0.786138 0.308446 Bi\n0.428308 0.213862 0.808446 Bi\n0.571692 0.713862 0.691554 Bi\n0.928308 0.286138 0.191554 Bi\n0.928308 0.213862 0.691554 Bi\n0.571692 0.786138 0.191554 Bi\n0.428308 0.286138 0.308446 Bi\n0.071692 0.713862 0.808446 Bi\n0.566697 0.762449 0.415726 Bi\n0.933303 0.237551 0.915726 Bi\n0.066697 0.737551 0.584274 Bi\n0.433303 0.262449 0.084274 Bi\n0.433303 0.237551 0.584274 Bi\n0.066697 0.762449 0.084274 Bi\n0.933303 0.262449 0.415726 Bi\n0.566697 0.737551 0.915726 Bi\n0.452047 0.455946 0.425911 Bi\n0.047953 0.544054 0.925911 Bi\n0.952047 0.044054 0.574089 Bi\n0.547953 0.955946 0.074089 Bi\n0.547953 0.544054 0.574089 Bi\n0.952047 0.455946 0.074089 Bi\n0.047953 0.955946 0.425911 Bi\n0.452047 0.044054 0.925911 Bi\n0.926612 0.474451 0.306034 Bi\n0.573388 0.525549 0.806034 Bi\n0.426612 0.025549 0.693966 Bi\n0.073388 0.974451 0.193966 Bi\n0.073388 0.525549 0.693966 Bi\n0.426612 0.474451 0.193966 Bi\n0.573388 0.974451 0.306034 Bi\n0.926612 0.025549 0.806034 Bi\n0.429556 0.606549 0.313573 B\n0.070444 0.393451 0.813573 B\n0.929556 0.893451 0.686427 B\n0.570444 0.106549 0.186427 B\n0.570444 0.393451 0.686427 B\n0.929556 0.606549 0.186427 B\n0.070444 0.106549 0.313573 B\n0.429556 0.893451 0.813573 B\n0.999823 0.621441 0.452429 P\n0.500177 0.378559 0.952429 P\n0.499823 0.878559 0.547571 P\n0.000177 0.121441 0.047571 P\n0.000177 0.378559 0.547571 P\n0.499823 0.621441 0.047571 P\n0.500177 0.121441 0.452429 P\n0.999823 0.878559 0.952429 P\n0.222022 0.366242 0.374045 O\n0.277978 0.633758 0.874045 O\n0.722022 0.133758 0.625955 O\n0.777978 0.866242 0.125955 O\n0.777978 0.633758 0.625955 O\n0.722022 0.366242 0.125955 O\n0.277978 0.866242 0.374045 O\n0.222022 0.133758 0.874045 O\n0.716604 0.364597 0.369576 O\n0.783396 0.635403 0.869576 O\n0.216604 0.135403 0.630424 O\n0.283396 0.864597 0.130424 O\n0.283396 0.635403 0.630424 O\n0.216604 0.364597 0.130424 O\n0.783396 0.864597 0.369576 O\n0.716604 0.135403 0.869576 O\n0.312309 0.878666 0.251366 O\n0.187691 0.121334 0.751366 O\n0.812309 0.621334 0.748634 O\n0.687691 0.378666 0.248634 O\n0.687691 0.121334 0.748634 O\n0.812309 0.878666 0.248634 O\n0.187691 0.378666 0.251366 O\n0.312309 0.621334 0.751366 O\n0.754388 0.607826 0.482824 O\n0.745612 0.392174 0.982824 O\n0.254388 0.892174 0.517176 O\n0.245612 0.107826 0.017176 O\n0.245612 0.392174 0.517176 O\n0.254388 0.607826 0.017176 O\n0.745612 0.107826 0.482824 O\n0.754388 0.892174 0.982824 O\n0.959503 0.703377 0.407331 O\n0.540497 0.296623 0.907331 O\n0.459503 0.796623 0.592669 O\n0.040497 0.203377 0.092669 O\n0.040497 0.296623 0.592669 O\n0.459503 0.703377 0.092669 O\n0.540497 0.203377 0.407331 O\n0.959503 0.796623 0.907331 O\n0.082798 0.535104 0.416906 O\n0.417202 0.464896 0.916906 O\n0.582798 0.964896 0.583094 O\n0.917202 0.035104 0.083094 O\n0.917202 0.464896 0.583094 O\n0.582798 0.535104 0.083094 O\n0.417202 0.035104 0.416906 O\n0.082798 0.964896 0.916906 O\n0.197897 0.648317 0.497566 O\n0.302103 0.351683 0.997566 O\n0.697897 0.851683 0.502434 O\n0.802103 0.148317 0.002434 O\n0.802103 0.351683 0.502434 O\n0.697897 0.648317 0.002434 O\n0.302103 0.148317 0.497566 O\n0.197897 0.851683 0.997566 O\n0.278744 0.574207 0.270445 O\n0.221256 0.425793 0.770445 O\n0.778744 0.925793 0.729555 O\n0.721256 0.074207 0.229555 O\n0.721256 0.425793 0.729555 O\n0.778744 0.574207 0.229555 O\n0.221256 0.074207 0.270445 O\n0.278744 0.925793 0.770445 O\n0.450843 0.701916 0.323404 O\n0.049157 0.298084 0.823404 O\n0.950843 0.798084 0.676596 O\n0.549157 0.201916 0.176596 O\n0.549157 0.298084 0.676596 O\n0.950843 0.701916 0.176596 O\n0.049157 0.201916 0.323404 O\n0.450843 0.798084 0.823404 O\n0.558873 0.546119 0.349764 O\n0.941127 0.453881 0.849764 O\n0.058873 0.953881 0.650236 O\n0.441127 0.046119 0.150236 O\n0.441127 0.453881 0.650236 O\n0.058873 0.546119 0.150236 O\n0.941127 0.046119 0.349764 O\n0.558873 0.953881 0.849764 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Bi",
"B",
"P",
"O"
],
"chemical_system": "B-Bi-O-P",
"density": 7.522962852444902,
"density_atomic": 0.06985344579896065,
"volume": 1832.4078151904787,
"volume_molar": 8.621107650625882,
"formula_full": "Bi32 B8 P8 O80",
"formula_reduced": "Bi4BPO10",
"formula_anonymous": "ABC4D10",
"energy": -892.64885356,
"energy_per_atom": -6.9738191684375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -837.68885356,
"band_gap": 2.8219000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.698000Z",
"spacegroup": 61
}
]
}