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=12180",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=12178",
"results": [
{
"id": "mp-776475",
"created_at": "2022-09-04T14:44:08.033699Z",
"structure_string": "Al16 O24\n1.0\n-4.488270 4.488270 4.488270\n4.488270 -4.488270 4.488270\n4.488270 4.488270 -4.488270\nAl O\n16 24\ndirect\n0.500000 0.000000 0.000000 Al\n0.962242 0.250000 0.212242 Al\n0.787758 0.037758 0.750000 Al\n0.712242 0.462242 0.250000 Al\n0.750000 0.787758 0.037758 Al\n0.750000 0.287758 0.537758 Al\n0.462242 0.250000 0.712242 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.537758 0.750000 0.287758 Al\n0.250000 0.712242 0.462242 Al\n0.250000 0.212242 0.962242 Al\n0.287758 0.537758 0.750000 Al\n0.212242 0.962242 0.250000 Al\n0.037758 0.750000 0.787758 Al\n0.770866 0.046032 0.497436 O\n0.729134 0.226570 0.275166 O\n0.273430 0.002564 0.048596 O\n0.953968 0.502564 0.229134 O\n0.453968 0.224834 0.451404 O\n0.773430 0.724834 0.270866 O\n0.048596 0.273430 0.002564 O\n0.451404 0.453968 0.224834 O\n0.724834 0.270866 0.773430 O\n0.775166 0.548596 0.546032 O\n0.002564 0.048596 0.273430 O\n0.497436 0.770866 0.046032 O\n0.997436 0.951404 0.726570 O\n0.224834 0.451404 0.453968 O\n0.275166 0.729134 0.226570 O\n0.502564 0.229134 0.953968 O\n0.548596 0.546032 0.775166 O\n0.951404 0.726570 0.997436 O\n0.546032 0.775166 0.548596 O\n0.226570 0.275166 0.729134 O\n0.046032 0.497436 0.770866 O\n0.726570 0.997436 0.951404 O\n0.229134 0.953968 0.502564 O\n0.270866 0.773430 0.724834 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.745220877449811,
"density_atomic": 0.11060202426087175,
"volume": 361.6570335607411,
"volume_molar": 5.444873907367068,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -314.55173225,
"energy_per_atom": -7.86379330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.06373225,
"band_gap": 5.2156,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.028000Z",
"spacegroup": 206
},
{
"id": "mp-754154",
"created_at": "2022-09-04T14:44:04.960553Z",
"structure_string": "Cs2 Ho2 O4\n1.0\n1.772083 -3.069338 0.000000\n1.772083 3.069338 0.000000\n0.000000 0.000000 13.753400\nCs Ho O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.418194 O\n0.333333 0.666667 0.081806 O\n0.666667 0.333333 0.581806 O\n0.666667 0.333333 0.918194 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Ho",
"O"
],
"chemical_system": "Cs-Ho-O",
"density": 7.321607149439928,
"density_atomic": 0.0534713491124934,
"volume": 149.61283253148417,
"volume_molar": 11.26236921258631,
"formula_full": "Cs2 Ho2 O4",
"formula_reduced": "CsHoO2",
"formula_anonymous": "ABC2",
"energy": -54.56421465,
"energy_per_atom": -6.82052683125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.81621465,
"band_gap": 2.8143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.325000Z",
"spacegroup": 194
},
{
"id": "mp-4659",
"created_at": "2022-09-04T14:44:04.890925Z",
"structure_string": "Cd8 P16 O48\n1.0\n7.167873 0.000000 0.000000\n0.000000 9.822194 0.000000\n0.000000 0.000000 13.866048\nCd P O\n8 16 48\ndirect\n0.550900 0.992393 0.293670 Cd\n0.050900 0.507607 0.706330 Cd\n0.449100 0.492393 0.206330 Cd\n0.949100 0.007607 0.793670 Cd\n0.449100 0.007607 0.706330 Cd\n0.949100 0.492393 0.293670 Cd\n0.550900 0.507607 0.793670 Cd\n0.050900 0.992393 0.206330 Cd\n0.082423 0.300316 0.097492 P\n0.582423 0.199684 0.902508 P\n0.917577 0.800316 0.402508 P\n0.417577 0.699684 0.597492 P\n0.917577 0.699684 0.902508 P\n0.417577 0.800316 0.097492 P\n0.082423 0.199684 0.597492 P\n0.582423 0.300316 0.402508 P\n0.685390 0.212107 0.106079 P\n0.185390 0.287893 0.893921 P\n0.314610 0.712107 0.393921 P\n0.814610 0.787893 0.606079 P\n0.314610 0.787893 0.893921 P\n0.814610 0.712107 0.106079 P\n0.685390 0.287893 0.606079 P\n0.185390 0.212107 0.393921 P\n0.656357 0.137607 0.002959 O\n0.156357 0.362393 0.997041 O\n0.343643 0.637607 0.497041 O\n0.843643 0.862393 0.502959 O\n0.343643 0.862393 0.997041 O\n0.843643 0.637607 0.002959 O\n0.656357 0.362393 0.502959 O\n0.156357 0.137607 0.497041 O\n0.858467 0.313879 0.087967 O\n0.358467 0.186121 0.912033 O\n0.141533 0.813879 0.412033 O\n0.641533 0.686121 0.587967 O\n0.141533 0.686121 0.912033 O\n0.641533 0.813879 0.087967 O\n0.858467 0.186121 0.587967 O\n0.358467 0.313879 0.412033 O\n0.137678 0.154044 0.105462 O\n0.138399 0.402658 0.174296 O\n0.637678 0.345956 0.894538 O\n0.362322 0.845956 0.605462 O\n0.862322 0.845956 0.894538 O\n0.362322 0.654044 0.105462 O\n0.137678 0.345956 0.605462 O\n0.637678 0.154044 0.394538 O\n0.019367 0.298660 0.372067 O\n0.519367 0.201340 0.627933 O\n0.980633 0.798660 0.127933 O\n0.480633 0.701340 0.872067 O\n0.980633 0.701340 0.627933 O\n0.480633 0.798660 0.372067 O\n0.019367 0.201340 0.872067 O\n0.519367 0.298660 0.127933 O\n0.241018 0.100975 0.323734 O\n0.741018 0.399025 0.676266 O\n0.758982 0.600975 0.176266 O\n0.258982 0.899025 0.823734 O\n0.758982 0.899025 0.676266 O\n0.258982 0.600975 0.323734 O\n0.241018 0.399025 0.823734 O\n0.741018 0.100975 0.176266 O\n0.638399 0.402658 0.325704 O\n0.138399 0.097342 0.674296 O\n0.361601 0.902658 0.174296 O\n0.861601 0.597342 0.825704 O\n0.361601 0.597342 0.674296 O\n0.861601 0.902658 0.325704 O\n0.638399 0.097342 0.825704 O\n0.862322 0.654044 0.394538 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cd",
"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 3.67893283720557,
"density_atomic": 0.07375322026650041,
"volume": 976.2285597813178,
"volume_molar": 8.165258056854404,
"formula_full": "Cd8 P16 O48",
"formula_reduced": "Cd(PO3)2",
"formula_anonymous": "AB2C6",
"energy": -507.21329837,
"energy_per_atom": -7.044629144027778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.2372983700001,
"band_gap": 3.9678,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.178000Z",
"spacegroup": 61
},
{
"id": "mp-1077316",
"created_at": "2022-09-04T14:44:18.057351Z",
"structure_string": "C2 O4\n1.0\n-1.974727 1.974727 3.014058\n1.974727 -1.974727 3.014058\n1.974727 1.974727 -3.014058\nC O\n2 4\ndirect\n0.000000 0.000000 0.000000 C\n0.750000 0.250000 0.500000 C\n0.875000 0.290202 0.915202 O\n0.375000 0.959798 0.084798 O\n0.040202 0.125000 0.415202 O\n0.709798 0.625000 0.584798 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"C",
"O"
],
"chemical_system": "C-O",
"density": 3.108850246760382,
"density_atomic": 0.127621993848294,
"volume": 47.01384000576171,
"volume_molar": 4.718732703046937,
"formula_full": "C2 O4",
"formula_reduced": "CO2",
"formula_anonymous": "AB2",
"energy": -46.16846275,
"energy_per_atom": -7.694743791666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.42046275,
"band_gap": 7.441800000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.037000Z",
"spacegroup": 122
},
{
"id": "mp-1173008",
"created_at": "2022-09-04T14:44:09.916786Z",
"structure_string": "Li4 V2 P2 O8 F2\n1.0\n5.423304 0.000000 0.000000\n-0.499940 5.415408 0.000000\n-2.147673 -2.377508 6.723831\nLi V P O F\n4 2 2 8 2\ndirect\n0.417275 0.762943 0.847971 Li\n0.871514 0.538954 0.150928 Li\n0.009899 0.503132 0.523946 Li\n0.551490 0.191162 0.165963 Li\n0.999083 0.003293 0.994251 V\n0.007119 0.011582 0.503478 V\n0.625646 0.343883 0.757934 P\n0.378173 0.660319 0.234331 P\n0.213835 0.725959 0.375592 O\n0.771444 0.273043 0.607020 O\n0.676273 0.672225 0.337859 O\n0.350293 0.855190 0.113526 O\n0.655276 0.161131 0.889167 O\n0.744289 0.629710 0.910390 O\n0.331921 0.344880 0.656580 O\n0.263037 0.375099 0.092568 O\n0.913974 0.177490 0.268215 F\n0.087827 0.842122 0.728870 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-Li-O-P-V",
"density": 3.0068954526604013,
"density_atomic": 0.09115082096226695,
"volume": 197.47490817939348,
"volume_molar": 6.606787186802127,
"formula_full": "Li4 V2 P2 O8 F2",
"formula_reduced": "Li2VPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -128.7736416,
"energy_per_atom": -7.1540912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.9536416,
"band_gap": 3.0226,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.184000Z",
"spacegroup": 1
},
{
"id": "mp-758472",
"created_at": "2022-09-04T14:44:08.090412Z",
"structure_string": "Li4 Mn4 C4 O16\n1.0\n3.369355 0.000005 -0.235883\n0.000014 9.184517 -0.000021\n-0.712073 -0.000023 9.586708\nLi Mn C O\n4 4 4 16\ndirect\n0.202721 0.320132 0.911804 Li\n0.202697 0.179865 0.411806 Li\n0.797285 0.820132 0.588201 Li\n0.797293 0.679863 0.088193 Li\n0.224266 0.564486 0.389641 Mn\n0.775724 0.064482 0.110356 Mn\n0.224285 0.935514 0.889641 Mn\n0.775698 0.435521 0.610365 Mn\n0.207056 0.632032 0.842204 C\n0.207046 0.867972 0.342212 C\n0.792946 0.132031 0.657797 C\n0.792963 0.367967 0.157788 C\n0.187369 0.508999 0.771551 O\n0.187358 0.991005 0.271558 O\n0.812641 0.008999 0.728450 O\n0.812630 0.490998 0.228443 O\n0.271194 0.110492 0.996478 O\n0.271168 0.389511 0.496484 O\n0.728800 0.610495 0.503519 O\n0.728839 0.889506 0.003512 O\n0.190006 0.754983 0.770968 O\n0.189994 0.745019 0.270975 O\n0.809973 0.254985 0.729033 O\n0.810029 0.245014 0.229023 O\n0.247859 0.632016 0.974922 O\n0.247853 0.867988 0.474930 O\n0.752149 0.132013 0.525080 O\n0.752157 0.367982 0.025069 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O",
"density": 3.1033098265501273,
"density_atomic": 0.09487453705547884,
"volume": 295.12660476674284,
"volume_molar": 6.347478414022186,
"formula_full": "Li4 Mn4 C4 O16",
"formula_reduced": "LiMnCO4",
"formula_anonymous": "ABCD4",
"energy": -217.8656592,
"energy_per_atom": -7.780916400000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.2016592,
"band_gap": 0.7424999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.868000Z",
"spacegroup": 14
},
{
"id": "mp-1519753",
"created_at": "2022-09-04T14:44:00.517444Z",
"structure_string": "Sr2 Hf1 Zr1 O6\n1.0\n0.000000 -4.169807 -4.169807\n4.169807 0.000000 -4.169807\n4.169807 -4.169807 0.000000\nSr Hf Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.751916 0.248084 0.248084 O\n0.248084 0.751916 0.751916 O\n0.751916 0.248084 0.751916 O\n0.248084 0.751916 0.248084 O\n0.751916 0.751916 0.248084 O\n0.248084 0.248084 0.751916 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Hf",
"Zr",
"O"
],
"chemical_system": "Hf-O-Sr-Zr",
"density": 6.194819915218794,
"density_atomic": 0.06896395219449146,
"volume": 145.00329058575556,
"volume_molar": 8.732302265706027,
"formula_full": "Sr2 Hf1 Zr1 O6",
"formula_reduced": "Sr2HfZrO6",
"formula_anonymous": "ABC2D6",
"energy": -88.50695345,
"energy_per_atom": -8.850695345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.38495345,
"band_gap": 3.4242,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.028000Z",
"spacegroup": 225
},
{
"id": "mp-1031510",
"created_at": "2022-09-04T14:44:04.331234Z",
"structure_string": "Na1 Mg6 Al1 O8\n1.0\n8.457652 0.000000 0.000000\n0.000000 4.286739 0.000000\n0.000000 0.000000 4.286739\nNa Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Na\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258361 0.000000 0.500000 Mg\n0.741639 -0.000000 0.500000 Mg\n0.258361 0.500000 0.000000 Mg\n0.741639 0.500000 -0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.214973 0.000000 0.000000 O\n0.785027 -0.000000 -0.000000 O\n0.246881 0.500000 0.500000 O\n0.753119 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-Na-O",
"density": 3.4595320808250882,
"density_atomic": 0.1029475669052498,
"volume": 155.41892325367897,
"volume_molar": 5.849716453758075,
"formula_full": "Na1 Mg6 Al1 O8",
"formula_reduced": "NaMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -100.9151721,
"energy_per_atom": -6.30719825625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.4191721,
"band_gap": 8.956399999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.784000Z",
"spacegroup": 123
},
{
"id": "mp-1233312",
"created_at": "2022-09-04T14:43:59.169284Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.318071 0.258754 -2.321726\n-2.360918 9.207425 -1.398867\n0.223397 -0.057565 9.480173\nSr Mg Te O\n6 1 8 22\ndirect\n0.295802 0.029156 0.107852 Sr\n0.701372 0.965386 0.886045 Sr\n0.889444 0.086911 0.321166 Sr\n0.144785 0.940238 0.683355 Sr\n0.316289 0.542745 0.662977 Sr\n0.744961 0.462841 0.388685 Sr\n0.311160 0.386034 0.316854 Mg\n0.970121 0.387063 0.116108 Te\n0.942779 0.656706 0.809352 Te\n0.967270 0.237344 0.770483 Te\n0.011298 0.754608 0.237717 Te\n0.507454 0.706360 0.065374 Te\n0.500726 0.306607 0.965308 Te\n0.511607 0.800397 0.462043 Te\n0.456758 0.176812 0.501479 Te\n0.978342 0.537871 0.643284 O\n0.059560 0.438782 0.341727 O\n0.464522 0.598201 0.392321 O\n0.493504 0.383723 0.538196 O\n0.800504 0.208312 0.098374 O\n0.189866 0.771120 0.880253 O\n0.701144 0.153230 0.704241 O\n0.317284 0.846968 0.306958 O\n0.397999 0.806212 0.614817 O\n0.617402 0.172203 0.383106 O\n0.024464 0.157303 0.598564 O\n0.996434 0.869604 0.410323 O\n0.449320 0.331390 0.154332 O\n0.571749 0.684072 0.887507 O\n0.583283 0.909259 0.119880 O\n0.415928 0.103132 0.895905 O\n0.974781 0.885768 0.108930 O\n0.024427 0.090667 0.878678 O\n0.238298 0.175293 0.328785 O\n0.829565 0.785932 0.702706 O\n0.727559 0.657323 0.196152 O\n0.297234 0.372999 0.846554 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Te",
"O"
],
"chemical_system": "Mg-O-Sr-Te",
"density": 4.924578062161959,
"density_atomic": 0.057066977876631085,
"volume": 648.3609501801127,
"volume_molar": 10.5527592034378,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -227.92532938,
"energy_per_atom": -6.1601440372972975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.81132938,
"band_gap": 1.6752000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.088000Z",
"spacegroup": 1
},
{
"id": "mp-759125",
"created_at": "2022-09-04T14:43:56.532182Z",
"structure_string": "Li8 V4 F28\n1.0\n6.973491 0.000000 0.000000\n0.000000 7.047966 0.000000\n0.000000 0.000000 10.198336\nLi V F\n8 4 28\ndirect\n0.130811 0.250000 0.748927 Li\n0.169115 0.750000 0.000789 Li\n0.330885 0.250000 0.500789 Li\n0.369189 0.750000 0.248927 Li\n0.630811 0.250000 0.751073 Li\n0.669115 0.750000 0.499211 Li\n0.830885 0.250000 0.999211 Li\n0.869189 0.750000 0.251073 Li\n0.194754 0.750000 0.558644 V\n0.305246 0.250000 0.058644 V\n0.694754 0.750000 0.941356 V\n0.805246 0.250000 0.441356 V\n0.046314 0.250000 0.513955 F\n0.057001 0.250000 0.113819 F\n0.116927 0.750000 0.177446 F\n0.128936 0.569896 0.673278 F\n0.128936 0.930104 0.673278 F\n0.236064 0.067630 0.939431 F\n0.236064 0.432370 0.939431 F\n0.263936 0.567630 0.439431 F\n0.263936 0.932370 0.439431 F\n0.371064 0.069896 0.173278 F\n0.371064 0.430104 0.173278 F\n0.383073 0.250000 0.677446 F\n0.442999 0.750000 0.613819 F\n0.453686 0.750000 0.013955 F\n0.546314 0.250000 0.986045 F\n0.557001 0.250000 0.386181 F\n0.616927 0.750000 0.322554 F\n0.628936 0.930104 0.826722 F\n0.628936 0.569896 0.826722 F\n0.736064 0.067630 0.560569 F\n0.736064 0.432370 0.560569 F\n0.763936 0.932370 0.060569 F\n0.763936 0.567630 0.060569 F\n0.871064 0.069896 0.326722 F\n0.871064 0.430104 0.326722 F\n0.883073 0.250000 0.822554 F\n0.942999 0.750000 0.886181 F\n0.953686 0.750000 0.486045 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.6213141335206376,
"density_atomic": 0.07980252444422033,
"volume": 501.2372763716122,
"volume_molar": 7.546303581172178,
"formula_full": "Li8 V4 F28",
"formula_reduced": "Li2VF7",
"formula_anonymous": "AB2C7",
"energy": -223.34303207,
"energy_per_atom": -5.5835758017499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.60703207,
"band_gap": 1.3491,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.206000Z",
"spacegroup": 62
},
{
"id": "mp-29446",
"created_at": "2022-09-04T14:43:56.542925Z",
"structure_string": "B48 H64\n1.0\n10.430011 0.000000 0.000000\n0.000000 11.899338 0.000000\n0.000000 0.000000 13.077998\nB H\n48 64\ndirect\n0.409881 0.407670 0.366103 B\n0.590119 0.592330 0.866103 B\n0.090119 0.907670 0.366103 B\n0.909881 0.092330 0.866103 B\n0.378947 0.502157 0.114669 B\n0.621053 0.497843 0.614669 B\n0.121053 0.002157 0.114669 B\n0.878947 0.997843 0.614669 B\n0.269963 0.344757 0.332312 B\n0.730037 0.655243 0.832312 B\n0.230037 0.844757 0.332312 B\n0.769963 0.155243 0.832312 B\n0.263913 0.473212 0.403294 B\n0.736087 0.526788 0.903294 B\n0.236087 0.973212 0.403294 B\n0.763913 0.026788 0.903294 B\n0.400545 0.552001 0.333220 B\n0.599455 0.447999 0.833220 B\n0.099455 0.052001 0.333220 B\n0.900545 0.947999 0.833220 B\n0.450586 0.464083 0.230778 B\n0.549414 0.535917 0.730778 B\n0.049414 0.964083 0.230778 B\n0.950586 0.035917 0.730778 B\n0.211298 0.476325 0.103380 B\n0.788702 0.523675 0.603380 B\n0.288702 0.976325 0.103380 B\n0.711298 0.023675 0.603380 B\n0.171443 0.716703 0.085291 B\n0.828557 0.283297 0.585291 B\n0.328557 0.216703 0.085291 B\n0.671443 0.783297 0.585291 B\n0.264452 0.607770 0.133142 B\n0.735548 0.392230 0.633142 B\n0.235548 0.107770 0.133142 B\n0.764452 0.892230 0.633142 B\n0.402001 0.604573 0.210232 B\n0.597999 0.395427 0.710232 B\n0.097999 0.104573 0.210232 B\n0.902001 0.895427 0.710232 B\n0.312409 0.385699 0.176985 B\n0.687591 0.614301 0.676985 B\n0.187591 0.885699 0.176985 B\n0.812409 0.114301 0.676985 B\n0.111298 0.587919 0.131553 B\n0.888702 0.412081 0.631553 B\n0.388702 0.087919 0.131553 B\n0.611298 0.912081 0.631553 B\n0.217788 0.371297 0.237759 H\n0.782212 0.628703 0.737759 H\n0.282212 0.871297 0.237759 H\n0.717788 0.128703 0.737759 H\n0.153184 0.474882 0.372728 H\n0.846816 0.525118 0.872728 H\n0.346816 0.974882 0.372728 H\n0.653184 0.025118 0.872728 H\n0.277787 0.568811 0.349584 H\n0.722213 0.431189 0.849584 H\n0.222213 0.068811 0.349584 H\n0.777787 0.931189 0.849584 H\n0.289873 0.708643 0.068456 H\n0.710127 0.291357 0.568456 H\n0.210127 0.208643 0.068456 H\n0.789873 0.791357 0.568456 H\n0.474130 0.680691 0.192687 H\n0.525870 0.319309 0.692687 H\n0.025870 0.180691 0.192687 H\n0.974130 0.819309 0.692687 H\n0.439532 0.481488 0.039458 H\n0.560468 0.518512 0.539458 H\n0.060468 0.981488 0.039458 H\n0.939532 0.018512 0.539458 H\n0.485342 0.379501 0.429937 H\n0.514658 0.620499 0.929937 H\n0.014658 0.879501 0.429937 H\n0.143721 0.435219 0.038860 H\n0.985342 0.120499 0.929937 H\n0.635856 0.709705 0.657835 H\n0.135856 0.790295 0.157835 H\n0.864144 0.209705 0.657835 H\n0.201428 0.267558 0.351776 H\n0.798572 0.732442 0.851776 H\n0.298572 0.767558 0.351776 H\n0.701428 0.232442 0.851776 H\n0.266505 0.480983 0.494591 H\n0.733495 0.519017 0.994591 H\n0.233495 0.980983 0.494591 H\n0.766505 0.019017 0.994591 H\n0.469832 0.598441 0.392361 H\n0.530168 0.401559 0.892361 H\n0.030168 0.098441 0.392361 H\n0.969832 0.901559 0.892361 H\n0.558550 0.431570 0.220397 H\n0.441450 0.568430 0.720397 H\n0.941450 0.931570 0.220397 H\n0.058550 0.068430 0.720397 H\n0.499176 0.923860 0.638823 H\n0.500824 0.076140 0.138823 H\n0.000824 0.423860 0.638823 H\n0.999176 0.576140 0.138823 H\n0.617370 0.699665 0.836102 H\n0.382630 0.300335 0.336102 H\n0.882630 0.199665 0.836102 H\n0.117370 0.800335 0.336102 H\n0.618257 0.754217 0.508788 H\n0.381743 0.245783 0.008788 H\n0.881743 0.254217 0.508788 H\n0.118257 0.745783 0.008788 H\n0.643721 0.064781 0.538860 H\n0.356279 0.935219 0.038860 H\n0.856279 0.564781 0.538860 H\n0.364144 0.290295 0.157835 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.5968890417241739,
"density_atomic": 0.06900319322065143,
"volume": 1623.1132904510334,
"volume_molar": 8.727336343324007,
"formula_full": "B48 H64",
"formula_reduced": "B3H4",
"formula_anonymous": "A3B4",
"energy": -539.99532993,
"energy_per_atom": -4.821386874375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -528.53932993,
"band_gap": 2.315,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.820000Z",
"spacegroup": 33
},
{
"id": "mp-6947",
"created_at": "2022-09-04T14:44:00.732456Z",
"structure_string": "Si2 O4\n1.0\n4.233169 0.000000 0.000000\n0.000000 4.233169 0.000000\n0.000000 0.000000 2.693495\nSi O\n2 4\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.693161 0.693161 0.000000 O\n0.193161 0.806839 0.500000 O\n0.306839 0.306839 0.000000 O\n0.806839 0.193161 0.500000 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 4.134211694722908,
"density_atomic": 0.12430936916563882,
"volume": 48.26667563572915,
"volume_molar": 4.844478578260391,
"formula_full": "Si2 O4",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -49.06920146,
"energy_per_atom": -8.178200243333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.32120146,
"band_gap": 5.168199999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.446000Z",
"spacegroup": 136
}
]
}