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=-density_atomic&page=75",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=73",
"results": [
{
"id": "mp-625082",
"created_at": "2022-09-04T14:39:14.862923Z",
"structure_string": "H8 C4 O4\n1.0\n2.575206 0.000000 0.000000\n0.000000 4.926880 0.000000\n0.000000 0.000000 10.720478\nH C O\n8 4 4\ndirect\n0.613030 0.756578 0.148355 H\n0.973662 0.576934 0.231306 H\n0.386970 0.256578 0.351645 H\n0.026338 0.076934 0.268694 H\n0.113030 0.743422 0.851645 H\n0.473662 0.923066 0.768694 H\n0.886970 0.243422 0.648355 H\n0.526338 0.423066 0.731306 H\n0.194567 0.250018 0.000094 C\n0.805433 0.750018 0.499906 C\n0.694567 0.249982 0.999906 C\n0.305433 0.749982 0.500094 C\n0.972683 0.749006 0.182615 O\n0.027317 0.249006 0.317385 O\n0.472683 0.750994 0.817385 O\n0.527317 0.250994 0.682615 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4662504879862972,
"density_atomic": 0.11763102261606276,
"volume": 136.0185403830296,
"volume_molar": 5.119517475977179,
"formula_full": "H8 C4 O4",
"formula_reduced": "H2CO",
"formula_anonymous": "ABC2",
"energy": -95.6229802,
"energy_per_atom": -5.9764362625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.4429802,
"band_gap": 0.0228,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.152000Z",
"spacegroup": 19
},
{
"id": "mp-626293",
"created_at": "2022-09-04T14:48:09.099865Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.262166 0.000000 0.000000\n0.080921 6.473311 0.000000\n0.009311 0.125864 11.325900\nSr H O\n2 32 20\ndirect\n0.002804 0.011083 0.747746 Sr\n0.993903 0.998053 0.242890 Sr\n0.727437 0.383715 0.645507 H\n0.858200 0.310381 0.530956 H\n0.279213 0.620695 0.656363 H\n0.098628 0.671539 0.560325 H\n0.402210 0.284707 0.650728 H\n0.317673 0.151158 0.542264 H\n0.554030 0.961007 0.624780 H\n0.612127 0.719583 0.641586 H\n0.278450 0.383628 0.150423 H\n0.038764 0.456009 0.128531 H\n0.733104 0.612671 0.140913 H\n0.867334 0.689790 0.027902 H\n0.557732 0.039929 0.117762 H\n0.626476 0.274509 0.136160 H\n0.394231 0.734814 0.145957 H\n0.321429 0.863346 0.030700 H\n0.265391 0.627652 0.370123 H\n0.019855 0.572798 0.378272 H\n0.701511 0.422230 0.330449 H\n0.043634 0.307827 0.377331 H\n0.613929 0.734524 0.354717 H\n0.678448 0.864843 0.468258 H\n0.441793 0.034546 0.374247 H\n0.401843 0.271945 0.352616 H\n0.968744 0.560214 0.869002 H\n0.724399 0.620122 0.854983 H\n0.279943 0.396778 0.854075 H\n0.144345 0.314317 0.964608 H\n0.456156 0.966311 0.872341 H\n0.392435 0.727917 0.857839 H\n0.694563 0.145187 0.954924 H\n0.609546 0.282380 0.846399 H\n0.500197 0.505578 0.686984 O\n0.517468 0.493976 0.184214 O\n0.545051 0.485760 0.314508 O\n0.502529 0.506702 0.818913 O\n0.852999 0.298369 0.619122 O\n0.144758 0.705523 0.640238 O\n0.344516 0.143370 0.627976 O\n0.672025 0.857229 0.613065 O\n0.134571 0.330669 0.126919 O\n0.873460 0.677091 0.117281 O\n0.682718 0.134381 0.111263 O\n0.335851 0.872236 0.119947 O\n0.123424 0.690486 0.379620 O\n0.890266 0.330288 0.381113 O\n0.660015 0.874353 0.378555 O\n0.324485 0.142840 0.374318 O\n0.867223 0.678463 0.881206 O\n0.137477 0.332942 0.877757 O\n0.335231 0.868148 0.884494 O\n0.668626 0.138963 0.868458 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Sr",
"H",
"O"
],
"chemical_system": "H-O-Sr",
"density": 1.9078008429518534,
"density_atomic": 0.11761697041968638,
"volume": 459.11741993791094,
"volume_molar": 5.120129126359501,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.36647997,
"energy_per_atom": -5.284564443888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.62647997,
"band_gap": 3.1307,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.799000Z",
"spacegroup": 1
},
{
"id": "mp-8079",
"created_at": "2022-09-04T14:45:53.628411Z",
"structure_string": "B5 W2\n1.0\n7.211683 -1.549589 0.000000\n7.211683 1.549589 0.000000\n6.878720 0.000000 2.663234\nB W\n5 2\ndirect\n0.500000 0.500000 0.500000 B\n0.814918 0.814918 0.814918 B\n0.331090 0.331090 0.331090 B\n0.668910 0.668910 0.668910 B\n0.185082 0.185082 0.185082 B\n0.923558 0.923558 0.923558 W\n0.076442 0.076442 0.076442 W\n",
"nsites": 7,
"nelements": 2,
"elements": [
"B",
"W"
],
"chemical_system": "B-W",
"density": 11.765117443529052,
"density_atomic": 0.11759952417784526,
"volume": 59.52405036447197,
"volume_molar": 5.120888712859706,
"formula_full": "B5 W2",
"formula_reduced": "B5W2",
"formula_anonymous": "A2B5",
"energy": -57.5708485,
"energy_per_atom": -8.224406928571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.5708485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.014269,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:09.347000Z",
"spacegroup": 166
},
{
"id": "mp-570938",
"created_at": "2022-09-04T14:43:48.025807Z",
"structure_string": "B10 W4\n1.0\n1.550873 -2.686191 0.000000\n1.550873 2.686191 0.000000\n0.000000 0.000000 14.289695\nB W\n10 4\ndirect\n0.333333 0.666667 0.973239 B\n0.666667 0.333333 0.473239 B\n0.000000 0.000000 0.000000 B\n0.333333 0.666667 0.526761 B\n0.000000 0.000000 0.250000 B\n0.666667 0.333333 0.250000 B\n0.666667 0.333333 0.026761 B\n0.333333 0.666667 0.750000 B\n0.000000 0.000000 0.750000 B\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.864954 W\n0.333333 0.666667 0.135046 W\n0.333333 0.666667 0.364954 W\n0.666667 0.333333 0.635046 W\n",
"nsites": 14,
"nelements": 2,
"elements": [
"B",
"W"
],
"chemical_system": "B-W",
"density": 11.763936136289397,
"density_atomic": 0.11758771629152726,
"volume": 119.06005526368715,
"volume_molar": 5.121402940652163,
"formula_full": "B10 W4",
"formula_reduced": "B5W2",
"formula_anonymous": "A2B5",
"energy": -114.93606149,
"energy_per_atom": -8.209718677857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.93606149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021428,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.322000Z",
"spacegroup": 194
},
{
"id": "mp-1185692",
"created_at": "2022-09-04T14:41:08.648258Z",
"structure_string": "Mg1 Be1 O3\n1.0\n3.490528 0.000000 0.000000\n0.000000 3.490528 0.000000\n0.000000 0.000000 3.490528\nMg Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Be\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mg",
"Be",
"O"
],
"chemical_system": "Be-Mg-O",
"density": 3.175034331029491,
"density_atomic": 0.11757002916065541,
"volume": 42.52784519741567,
"volume_molar": 5.1221733999665435,
"formula_full": "Mg1 Be1 O3",
"formula_reduced": "MgBeO3",
"formula_anonymous": "ABC3",
"energy": -29.24645246,
"energy_per_atom": -5.849290492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.18545246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015331,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.973000Z",
"spacegroup": 221
},
{
"id": "mp-1203953",
"created_at": "2022-09-04T14:42:13.166160Z",
"structure_string": "Zr4 H36 N12 F28\n1.0\n-5.652734 0.000000 0.450263\n0.101636 0.000000 -10.927252\n0.000000 -11.024654 0.000000\nZr H N F\n4 36 12 28\ndirect\n0.054667 0.626639 0.792979 Zr\n0.945333 0.373361 0.292979 Zr\n0.004713 0.861710 0.593151 Zr\n0.995287 0.138290 0.093151 Zr\n0.003863 0.798118 0.309314 H\n0.996137 0.201882 0.809314 H\n0.738826 0.751024 0.221720 H\n0.261174 0.248976 0.721720 H\n0.953519 0.652183 0.265643 H\n0.046481 0.347817 0.765643 H\n0.067688 0.857845 0.105391 H\n0.932312 0.142155 0.605391 H\n0.000486 0.712021 0.060121 H\n0.999514 0.287979 0.560121 H\n0.257103 0.751199 0.152168 H\n0.742897 0.248801 0.652168 H\n0.501971 0.440528 0.846360 H\n0.498029 0.559472 0.346360 H\n0.752889 0.422074 0.932226 H\n0.247111 0.577926 0.432226 H\n0.502801 0.316453 0.942095 H\n0.497199 0.683547 0.442095 H\n0.282608 0.457857 0.025657 H\n0.717392 0.542143 0.525657 H\n0.541675 0.462649 0.110766 H\n0.458325 0.537351 0.610766 H\n0.490970 0.571618 0.001558 H\n0.509030 0.428382 0.501557 H\n0.566403 0.010290 0.265969 H\n0.433597 0.989710 0.765969 H\n0.420581 0.923375 0.379059 H\n0.579419 0.076625 0.879059 H\n0.700057 0.001560 0.406478 H\n0.299943 0.998440 0.906478 H\n0.535426 0.187306 0.404411 H\n0.464574 0.812694 0.904411 H\n0.276472 0.115645 0.345991 H\n0.723528 0.884355 0.845991 H\n0.359296 0.081685 0.491346 H\n0.640704 0.918315 0.991346 H\n0.932477 0.741950 0.239285 N\n0.067523 0.258050 0.739285 N\n0.073128 0.766215 0.131588 N\n0.926872 0.233785 0.631588 N\n0.564927 0.408695 0.929339 N\n0.435073 0.591305 0.429339 N\n0.465650 0.478676 0.024763 N\n0.534350 0.521324 0.524763 N\n0.535883 0.002203 0.359288 N\n0.464117 0.997797 0.859288 N\n0.418943 0.105552 0.403274 N\n0.581057 0.894448 0.903274 N\n0.780040 0.728674 0.705677 F\n0.219960 0.271326 0.205677 F\n0.162723 0.822428 0.772907 F\n0.837277 0.177572 0.272907 F\n0.152516 0.682183 0.605115 F\n0.847484 0.317817 0.105115 F\n0.831159 0.667920 0.934513 F\n0.168841 0.332080 0.434513 F\n0.312523 0.681893 0.928004 F\n0.687477 0.318107 0.428004 F\n0.860797 0.488773 0.702161 F\n0.139203 0.511227 0.202161 F\n0.346129 0.525798 0.743726 F\n0.653871 0.474202 0.243726 F\n0.033740 0.466278 0.911645 F\n0.966260 0.533722 0.411645 F\n0.841818 0.974816 0.708806 F\n0.158182 0.025184 0.208806 F\n0.308612 0.987826 0.614793 F\n0.691388 0.012174 0.114793 F\n0.734840 0.792563 0.479203 F\n0.265160 0.207437 0.979203 F\n0.195529 0.837601 0.427869 F\n0.804471 0.162399 0.927869 F\n0.928972 0.020516 0.487474 F\n0.071028 0.979484 0.987474 F\n0.498867 0.751339 0.202187 F\n0.501133 0.248661 0.702187 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Zr",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Zr",
"density": 2.6872595424007866,
"density_atomic": 0.11756482107190201,
"volume": 680.4756667053696,
"volume_molar": 5.122400310818225,
"formula_full": "Zr4 H36 N12 F28",
"formula_reduced": "ZrH9N3F7",
"formula_anonymous": "AB3C7D9",
"energy": -450.9608718,
"energy_per_atom": -5.6370108975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.6928718,
"band_gap": 5.6781,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0094025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.523000Z",
"spacegroup": 4
},
{
"id": "mp-1222591",
"created_at": "2022-09-04T14:48:17.280526Z",
"structure_string": "Li3 Al2 Co1 O6\n1.0\n1.429165 -2.475386 0.000000\n1.429165 2.475386 0.000000\n0.000000 0.000000 14.427327\nLi Al Co O\n3 2 1 6\ndirect\n0.666667 0.333333 0.832334 Li\n0.333333 0.666667 0.167666 Li\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.333142 Al\n0.333333 0.666667 0.666858 Al\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.921606 O\n0.000000 0.000000 0.262740 O\n0.666667 0.333333 0.595848 O\n0.666667 0.333333 0.078394 O\n0.333333 0.666667 0.404152 O\n0.000000 0.000000 0.737260 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-Li-O",
"density": 3.7367887766265686,
"density_atomic": 0.11755472038364537,
"volume": 102.08012031194863,
"volume_molar": 5.122840444302415,
"formula_full": "Li3 Al2 Co1 O6",
"formula_reduced": "Li3Al2CoO6",
"formula_anonymous": "AB2C3D6",
"energy": -81.3691443,
"energy_per_atom": -6.7807620250000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.6091443,
"band_gap": 0.8567999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.985000Z",
"spacegroup": 164
},
{
"id": "mp-1287495",
"created_at": "2022-09-04T14:43:17.412943Z",
"structure_string": "Li4 Ni4 O8\n1.0\n-1.615675 5.499288 -0.013428\n-4.960782 -1.519500 2.453924\n3.368095 4.017175 2.506926\nLi Ni O\n4 4 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500001 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000002 0.500000 0.500000 Ni\n0.753916 0.721453 0.499938 O\n0.246083 0.278547 0.500062 O\n0.228402 0.741754 0.499474 O\n0.771597 0.258246 0.500526 O\n0.731855 0.268071 0.036918 O\n0.229983 0.269566 0.039651 O\n0.268145 0.731929 0.963082 O\n0.770016 0.730434 0.960349 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.76402804480569,
"density_atomic": 0.11754053940799639,
"volume": 136.12324803497972,
"volume_molar": 5.1234585023440085,
"formula_full": "Li4 Ni4 O8",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -93.75308201,
"energy_per_atom": -5.859567625625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.09308201,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0322976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.972000Z",
"spacegroup": 12
},
{
"id": "mp-12666",
"created_at": "2022-09-04T14:39:47.274194Z",
"structure_string": "Be12 Pd1\n1.0\n-3.636577 3.636577 2.091104\n3.636577 -3.636577 2.091104\n3.636577 3.636577 -2.091104\nBe Pd\n12 1\ndirect\n0.000000 0.000000 0.500000 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.500000 0.500000 Be\n0.651763 0.000000 0.651763 Be\n0.000000 0.651763 0.651763 Be\n0.000000 0.348237 0.348237 Be\n0.348237 0.000000 0.348237 Be\n0.725524 0.500000 0.225524 Be\n0.500000 0.725524 0.225524 Be\n0.500000 0.274476 0.774476 Be\n0.274476 0.500000 0.774476 Be\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Be",
"Pd"
],
"chemical_system": "Be-Pd",
"density": 3.2209885095075323,
"density_atomic": 0.1175228061868794,
"volume": 110.61682767622136,
"volume_molar": 5.124231589929759,
"formula_full": "Be12 Pd1",
"formula_reduced": "Be12Pd",
"formula_anonymous": "AB12",
"energy": -50.91201729,
"energy_per_atom": -3.9163090223076926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.91201729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.883000Z",
"spacegroup": 139
},
{
"id": "mp-23702",
"created_at": "2022-09-04T14:40:22.111109Z",
"structure_string": "Li4 H8 N4\n1.0\n-2.542740 2.542740 5.264377\n2.542740 -2.542740 5.264377\n2.542740 2.542740 -5.264377\nLi H N\n4 8 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.492110 0.992110 0.500000 Li\n0.007890 0.507890 0.500000 Li\n0.694077 0.584081 0.657194 H\n0.926887 0.036883 0.342806 H\n0.963117 0.305923 0.890004 H\n0.415919 0.073113 0.109996 H\n0.541947 0.469279 0.257938 H\n0.211341 0.284009 0.742062 H\n0.715991 0.458053 0.927332 H\n0.530721 0.788659 0.072668 H\n0.639706 0.658433 0.526545 N\n0.131888 0.113161 0.473455 N\n0.886839 0.360294 0.018728 N\n0.341567 0.868112 0.981272 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.1203089345351749,
"density_atomic": 0.11751927357647107,
"volume": 136.14788036950063,
"volume_molar": 5.124385623504835,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
"energy": -77.59870504,
"energy_per_atom": -4.849919065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.15470504,
"band_gap": 3.1358,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.969000Z",
"spacegroup": 82
},
{
"id": "mp-625374",
"created_at": "2022-09-04T14:45:35.828238Z",
"structure_string": "H18 N6 O3\n1.0\n2.485440 -4.304908 0.000000\n2.485440 4.304908 0.000000\n0.000000 0.000000 10.737428\nH N O\n18 6 3\ndirect\n0.804891 0.721528 0.747053 H\n0.083363 0.278472 0.919614 H\n0.406484 0.611254 0.933073 H\n0.440990 0.907889 0.766638 H\n0.533101 0.092111 0.900029 H\n0.795230 0.388746 0.733594 H\n0.466899 0.559010 0.433305 H\n0.916637 0.195109 0.413719 H\n0.593516 0.204770 0.400260 H\n0.195109 0.916637 0.586281 H\n0.204770 0.593516 0.599740 H\n0.559010 0.466899 0.566695 H\n0.721528 0.804891 0.252947 H\n0.907889 0.440990 0.233362 H\n0.278472 0.083363 0.080386 H\n0.611254 0.406484 0.066927 H\n0.388746 0.795230 0.266406 H\n0.092111 0.533101 0.099971 H\n0.748906 0.165457 0.350603 N\n0.416552 0.251094 0.017270 N\n0.834543 0.583448 0.683937 N\n0.251094 0.416552 0.982730 N\n0.165457 0.748906 0.649397 N\n0.583448 0.834543 0.316063 N\n0.610099 0.000000 0.833333 O\n0.389901 0.389901 0.500000 O\n0.000000 0.610099 0.166667 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.0853444660929064,
"density_atomic": 0.1175077053885571,
"volume": 229.77216609515432,
"volume_molar": 5.124890099833774,
"formula_full": "H18 N6 O3",
"formula_reduced": "H6N2O",
"formula_anonymous": "AB2C6",
"energy": -141.24332674,
"energy_per_atom": -5.231234323703704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.01632674,
"band_gap": 3.8792,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.807000Z",
"spacegroup": 152
},
{
"id": "mp-1202088",
"created_at": "2022-09-04T14:40:55.653315Z",
"structure_string": "Mg4 B8 H32\n1.0\n-4.189958 4.189958 5.332222\n4.189958 -4.189958 5.332222\n4.189958 4.189958 -5.332222\nMg B H\n4 8 32\ndirect\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.644124 0.409561 0.765437 B\n0.159561 0.894124 0.265437 B\n0.628687 0.894124 0.734563 B\n0.644124 0.878687 0.234563 B\n0.105876 0.840439 0.734563 B\n0.590439 0.355876 0.234563 B\n0.121313 0.355876 0.765437 B\n0.105876 0.371313 0.265437 B\n0.737752 0.450537 0.958167 H\n0.492371 0.450537 0.712785 H\n0.200537 0.987752 0.458167 H\n0.529586 0.987753 0.787215 H\n0.737752 0.779586 0.287215 H\n0.492371 0.779586 0.041833 H\n0.200537 0.742371 0.212785 H\n0.529586 0.742371 0.541833 H\n0.012247 0.799463 0.541833 H\n0.257629 0.799463 0.787215 H\n0.549463 0.262247 0.041833 H\n0.220414 0.262247 0.712785 H\n0.012247 0.470414 0.212785 H\n0.257629 0.470414 0.458167 H\n0.549463 0.507629 0.287215 H\n0.220414 0.507629 0.958167 H\n0.588199 0.950915 0.362716 H\n0.700915 0.838199 0.862716 H\n0.975484 0.838199 0.137284 H\n0.588199 0.225484 0.637284 H\n0.161801 0.299085 0.137284 H\n0.049085 0.411801 0.637284 H\n0.774516 0.411801 0.362716 H\n0.161801 0.024516 0.862716 H\n0.758486 0.511456 0.752970 H\n0.261456 0.008486 0.252970 H\n0.755516 0.008486 0.747030 H\n0.758486 0.005516 0.247030 H\n0.991514 0.738544 0.747030 H\n0.488544 0.241514 0.247030 H\n0.994484 0.241514 0.752970 H\n0.991514 0.244484 0.252970 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mg",
"B",
"H"
],
"chemical_system": "B-H-Mg",
"density": 0.9577210789465078,
"density_atomic": 0.11750737468449804,
"volume": 374.44458373900363,
"volume_molar": 5.124904522945198,
"formula_full": "Mg4 B8 H32",
"formula_reduced": "Mg(BH4)2",
"formula_anonymous": "AB2C8",
"energy": -182.78470384,
"energy_per_atom": -4.154197814545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.05670384,
"band_gap": 5.8926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.100000Z",
"spacegroup": 141
}
]
}