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&page=10370",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10368",
"results": [
{
"id": "mp-760269",
"created_at": "2022-09-04T14:40:34.441235Z",
"structure_string": "Li10 Fe4 B4 O16\n1.0\n5.207604 0.000000 0.000000\n0.000000 6.682228 0.000000\n0.000000 1.399785 10.615134\nLi Fe B O\n10 4 4 16\ndirect\n0.847838 0.866967 0.788624 Li\n0.152162 0.866967 0.288624 Li\n0.080415 0.780303 0.579743 Li\n0.919585 0.780303 0.079743 Li\n0.586952 0.225596 0.919198 Li\n0.413048 0.225596 0.419198 Li\n0.156441 0.112383 0.837179 Li\n0.429379 0.102209 0.685325 Li\n0.843559 0.112383 0.337179 Li\n0.570621 0.102209 0.185325 Li\n0.102264 0.509451 0.860126 Fe\n0.597195 0.500844 0.654826 Fe\n0.897736 0.509451 0.360126 Fe\n0.402805 0.500844 0.154826 Fe\n0.413352 0.814796 0.938133 B\n0.586648 0.814796 0.438133 B\n0.934995 0.186304 0.569525 B\n0.065005 0.186304 0.069525 B\n0.521967 0.960758 0.852141 O\n0.478033 0.960758 0.352141 O\n0.146504 0.780077 0.929224 O\n0.439627 0.709316 0.534201 O\n0.853496 0.780077 0.429224 O\n0.882459 0.624176 0.713763 O\n0.560373 0.709316 0.034201 O\n0.117541 0.624176 0.213763 O\n0.386636 0.366185 0.781217 O\n0.942459 0.250621 0.955989 O\n0.613364 0.366185 0.281217 O\n0.676862 0.252297 0.577271 O\n0.057541 0.250621 0.455989 O\n0.323138 0.252297 0.077271 O\n0.050143 0.058594 0.663760 O\n0.949857 0.058594 0.163760 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 2.6613621816362274,
"density_atomic": 0.09204372674632175,
"volume": 369.3896499183059,
"volume_molar": 6.542695491456355,
"formula_full": "Li10 Fe4 B4 O16",
"formula_reduced": "Li5Fe2(BO4)2",
"formula_anonymous": "A2B2C5D8",
"energy": -236.15438903,
"energy_per_atom": -6.945717324411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.13838903,
"band_gap": 2.0834,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9991292,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.709000Z",
"spacegroup": 7
},
{
"id": "mp-1073459",
"created_at": "2022-09-04T14:45:54.290842Z",
"structure_string": "Mg4 Si8\n1.0\n4.565326 0.000000 0.000000\n2.240017 4.758222 0.000000\n2.109009 1.789281 9.246045\nMg Si\n4 8\ndirect\n0.112647 0.749716 0.118979 Mg\n0.381129 0.452847 0.874359 Mg\n0.620718 0.221923 0.612036 Mg\n0.190848 0.290220 0.391311 Mg\n0.673713 0.826073 0.921066 Si\n0.433461 0.098357 0.134992 Si\n0.899686 0.862609 0.414409 Si\n0.313654 0.829177 0.606909 Si\n0.819983 0.341470 0.123005 Si\n0.094911 0.085471 0.812274 Si\n0.909334 0.591671 0.671093 Si\n0.549585 0.650557 0.319348 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.6613559991444595,
"density_atomic": 0.059745988039379395,
"volume": 200.85030633505696,
"volume_molar": 10.079573470323606,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -46.9409855,
"energy_per_atom": -3.9117487916666662,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.5089855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.86e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.449000Z",
"spacegroup": 1
},
{
"id": "mp-1202592",
"created_at": "2022-09-04T14:39:28.370423Z",
"structure_string": "Fe8 P8 N4 O44\n1.0\n9.589209 0.000000 0.000000\n0.000000 9.789450 0.000000\n0.000000 7.421091 9.668177\nFe P N O\n8 8 4 44\ndirect\n0.266882 0.713993 0.099506 Fe\n0.233118 0.713993 0.599506 Fe\n0.733118 0.286007 0.900494 Fe\n0.766882 0.286007 0.400494 Fe\n0.545495 0.981140 0.395183 Fe\n0.954505 0.981140 0.895183 Fe\n0.454505 0.018860 0.604817 Fe\n0.045495 0.018860 0.104817 Fe\n0.463958 0.351379 0.294492 P\n0.036042 0.351379 0.794492 P\n0.536042 0.648621 0.705508 P\n0.963958 0.648621 0.205508 P\n0.319007 0.842704 0.289820 P\n0.180993 0.842704 0.789820 P\n0.680993 0.157296 0.710180 P\n0.819007 0.157296 0.210180 P\n0.306992 0.374041 0.013182 N\n0.193008 0.374041 0.513182 N\n0.693008 0.625959 0.986818 N\n0.806992 0.625959 0.486818 N\n0.461910 0.917716 0.287693 O\n0.038090 0.917716 0.787693 O\n0.538090 0.082284 0.712307 O\n0.961910 0.082284 0.212307 O\n0.372488 0.498687 0.182596 O\n0.127512 0.498687 0.682596 O\n0.627512 0.501313 0.817404 O\n0.872488 0.501313 0.317404 O\n0.108912 0.575300 0.206476 O\n0.391088 0.575300 0.706476 O\n0.891088 0.424700 0.793524 O\n0.608912 0.424700 0.293524 O\n0.479622 0.224466 0.258271 O\n0.020378 0.224466 0.758271 O\n0.520378 0.775534 0.741729 O\n0.979622 0.775534 0.241729 O\n0.605220 0.741137 0.559553 O\n0.894780 0.741137 0.059553 O\n0.394780 0.258863 0.440447 O\n0.105220 0.258863 0.940447 O\n0.341573 0.730935 0.241023 O\n0.158427 0.730935 0.741023 O\n0.658427 0.269065 0.758977 O\n0.841573 0.269065 0.258977 O\n0.121221 0.929535 0.009393 O\n0.378779 0.929535 0.509393 O\n0.878779 0.070465 0.990607 O\n0.621221 0.070465 0.490607 O\n0.235950 0.718500 0.939838 O\n0.264050 0.718500 0.439838 O\n0.764050 0.281500 0.060162 O\n0.735950 0.281500 0.560162 O\n0.719873 0.005482 0.307591 O\n0.780127 0.005482 0.807591 O\n0.280127 0.994518 0.692409 O\n0.219873 0.994518 0.192409 O\n0.412651 0.861269 0.996215 O\n0.087349 0.861269 0.496215 O\n0.587349 0.138731 0.003785 O\n0.912651 0.138731 0.503785 O\n0.642861 0.787262 0.173462 O\n0.857139 0.787262 0.673462 O\n0.357139 0.212738 0.826538 O\n0.142861 0.212738 0.326538 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Fe",
"P",
"N",
"O"
],
"chemical_system": "Fe-N-O-P",
"density": 2.661290175427062,
"density_atomic": 0.07051707738653724,
"volume": 907.5815727470655,
"volume_molar": 8.539974972289075,
"formula_full": "Fe8 P8 N4 O44",
"formula_reduced": "Fe2P2NO11",
"formula_anonymous": "AB2C2D11",
"energy": -430.64054504,
"energy_per_atom": -6.72875851625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.36454504,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0047514,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 14
},
{
"id": "mp-1185177",
"created_at": "2022-09-04T14:41:54.590557Z",
"structure_string": "K3 Th1\n1.0\n6.018195 0.000000 0.000000\n0.000000 6.018195 0.000000\n0.000000 0.000000 6.018195\nK Th\n3 1\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Th\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Th"
],
"chemical_system": "K-Th",
"density": 2.6612758606329123,
"density_atomic": 0.018351062939448926,
"volume": 217.9710250680508,
"volume_molar": 32.81630486403226,
"formula_full": "K3 Th1",
"formula_reduced": "K3Th",
"formula_anonymous": "AB3",
"energy": -6.89041161,
"energy_per_atom": -1.7226029025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.89041161,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6853908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.283000Z",
"spacegroup": 221
},
{
"id": "mp-1181198",
"created_at": "2022-09-04T14:47:55.771905Z",
"structure_string": "H12 C4 I4\n1.0\n4.775167 0.000000 0.000000\n0.000000 7.237313 0.000000\n0.000000 0.000000 10.250821\nH C I\n12 4 4\ndirect\n0.080938 0.250000 0.590165 H\n0.580938 0.250000 0.909835 H\n0.919062 0.750000 0.409835 H\n0.419062 0.750000 0.090165 H\n0.782101 0.375864 0.651688 H\n0.282101 0.124136 0.848312 H\n0.217899 0.875864 0.348312 H\n0.717899 0.624136 0.151688 H\n0.217899 0.624136 0.348312 H\n0.717899 0.875864 0.151688 H\n0.782101 0.124136 0.651688 H\n0.282101 0.375864 0.848312 H\n0.854178 0.250000 0.602760 C\n0.354178 0.250000 0.897240 C\n0.145822 0.750000 0.397240 C\n0.645822 0.750000 0.102760 C\n0.667879 0.250000 0.411158 I\n0.167879 0.250000 0.088842 I\n0.332121 0.750000 0.588842 I\n0.832121 0.750000 0.911158 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"H",
"C",
"I"
],
"chemical_system": "C-H-I",
"density": 2.6612534006963466,
"density_atomic": 0.05645539179389849,
"volume": 354.2619998637851,
"volume_molar": 10.667078145494074,
"formula_full": "H12 C4 I4",
"formula_reduced": "H3CI",
"formula_anonymous": "ABC3",
"energy": -87.1975577,
"energy_per_atom": -4.359877885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.68155770000001,
"band_gap": 3.3729,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000182,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.772000Z",
"spacegroup": 62
},
{
"id": "mp-18509",
"created_at": "2022-09-04T14:47:21.622548Z",
"structure_string": "K2 Be6 Zn2 F18\n1.0\n3.340531 -5.785969 0.000000\n3.340531 5.785969 0.000000\n0.000000 0.000000 9.766666\nK Be Zn F\n2 6 2 18\ndirect\n0.666667 0.333333 0.000000 K\n0.666667 0.333333 0.500000 K\n0.217469 0.941185 0.250000 Be\n0.217469 0.276284 0.750000 Be\n0.723716 0.941185 0.750000 Be\n0.058815 0.782531 0.750000 Be\n0.058815 0.276284 0.250000 Be\n0.723716 0.782531 0.250000 Be\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.500000 Zn\n0.075972 0.662955 0.618528 F\n0.586983 0.924028 0.618528 F\n0.337045 0.413017 0.618528 F\n0.337045 0.924028 0.381472 F\n0.241196 0.191125 0.250000 F\n0.949929 0.758804 0.250000 F\n0.808875 0.050071 0.250000 F\n0.808875 0.758804 0.750000 F\n0.949929 0.191125 0.750000 F\n0.241196 0.050071 0.750000 F\n0.337045 0.924028 0.118527 F\n0.586983 0.662955 0.381472 F\n0.075972 0.413017 0.381472 F\n0.075972 0.413017 0.118527 F\n0.586983 0.662955 0.118527 F\n0.075972 0.662955 0.881472 F\n0.586983 0.924028 0.881472 F\n0.337045 0.413017 0.881472 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Be",
"Zn",
"F"
],
"chemical_system": "Be-F-K-Zn",
"density": 2.6612081579172995,
"density_atomic": 0.07416347841373117,
"volume": 377.5443196420501,
"volume_molar": 8.12008941436735,
"formula_full": "K2 Be6 Zn2 F18",
"formula_reduced": "KBe3ZnF9",
"formula_anonymous": "ABC3D9",
"energy": -154.39235465000002,
"energy_per_atom": -5.514012666071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.07635465,
"band_gap": 5.4514,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.271000Z",
"spacegroup": 188
},
{
"id": "mp-15171",
"created_at": "2022-09-04T14:46:23.455165Z",
"structure_string": "K16 Mg8 Si8 O32\n1.0\n5.538216 0.000000 0.000000\n0.000000 11.113102 0.000000\n0.000000 0.000000 15.782072\nK Mg Si O\n16 8 8 32\ndirect\n0.051432 0.235063 0.686032 K\n0.948568 0.764937 0.186032 K\n0.948568 0.735063 0.686032 K\n0.051432 0.264937 0.186032 K\n0.004602 0.490143 0.561821 K\n0.995398 0.509857 0.061821 K\n0.995398 0.990143 0.561821 K\n0.004602 0.009857 0.061821 K\n0.456885 0.760524 0.316407 K\n0.543115 0.239476 0.816407 K\n0.543115 0.260524 0.316407 K\n0.456885 0.739476 0.816407 K\n0.493633 0.508214 0.438709 K\n0.506367 0.491786 0.938709 K\n0.506367 0.008214 0.438709 K\n0.493633 0.991786 0.938709 K\n0.991668 0.990369 0.811251 Mg\n0.008332 0.009631 0.311251 Mg\n0.008332 0.490369 0.811251 Mg\n0.991668 0.509631 0.311251 Mg\n0.531460 0.260804 0.063666 Mg\n0.468540 0.739196 0.563666 Mg\n0.468540 0.760804 0.063666 Mg\n0.531460 0.239196 0.563666 Mg\n0.509065 0.007686 0.188928 Si\n0.490935 0.992314 0.688928 Si\n0.490935 0.507686 0.188928 Si\n0.509065 0.492314 0.688928 Si\n0.973431 0.735185 0.935542 Si\n0.026569 0.264815 0.435542 Si\n0.026569 0.235185 0.935542 Si\n0.973431 0.764815 0.435542 Si\n0.221073 0.512218 0.713228 O\n0.778927 0.487782 0.213228 O\n0.778927 0.012218 0.713228 O\n0.221073 0.987782 0.213228 O\n0.560914 0.352063 0.658225 O\n0.439086 0.647937 0.158225 O\n0.439086 0.852063 0.658225 O\n0.560914 0.147937 0.158225 O\n0.418645 0.084931 0.610683 O\n0.581355 0.915069 0.110683 O\n0.581355 0.584931 0.610683 O\n0.418645 0.415069 0.110683 O\n0.840280 0.207293 0.506931 O\n0.159720 0.792707 0.006931 O\n0.159720 0.707293 0.506931 O\n0.706806 0.709357 0.979101 O\n0.324824 0.478772 0.273891 O\n0.675176 0.521228 0.773891 O\n0.675176 0.978772 0.273891 O\n0.324824 0.021228 0.773891 O\n0.943667 0.673614 0.353503 O\n0.056333 0.326386 0.853503 O\n0.056333 0.173614 0.353503 O\n0.943667 0.826386 0.853503 O\n0.086890 0.894622 0.402084 O\n0.913110 0.105378 0.902084 O\n0.913110 0.394622 0.402084 O\n0.086890 0.605378 0.902084 O\n0.706806 0.790643 0.479101 O\n0.293194 0.209357 0.979101 O\n0.293194 0.290643 0.479101 O\n0.840280 0.292707 0.006931 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"K",
"Mg",
"Si",
"O"
],
"chemical_system": "K-Mg-O-Si",
"density": 2.6612064218018303,
"density_atomic": 0.0658886733398663,
"volume": 971.3353867344671,
"volume_molar": 9.139872537631247,
"formula_full": "K16 Mg8 Si8 O32",
"formula_reduced": "K2MgSiO4",
"formula_anonymous": "ABC2D4",
"energy": -410.94767015,
"energy_per_atom": -6.42105734609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -388.96367015,
"band_gap": 3.9695,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0084292,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.910000Z",
"spacegroup": 29
},
{
"id": "mp-1026403",
"created_at": "2022-09-04T14:41:04.160453Z",
"structure_string": "Mg14 Sn1 Mo1\n1.0\n6.257350 0.000000 0.000000\n-3.128675 5.419024 -0.000000\n-0.000000 -0.000000 10.211744\nMg Sn Mo\n14 1 1\ndirect\n0.166267 0.833133 0.125000 Mg\n0.166516 0.833257 0.625000 Mg\n0.666867 0.333733 0.125000 Mg\n0.666743 0.333484 0.625000 Mg\n0.666867 0.833133 0.125000 Mg\n0.666743 0.833257 0.625000 Mg\n0.328244 0.171756 0.384150 Mg\n0.328244 0.171756 0.865850 Mg\n0.328244 0.656488 0.384150 Mg\n0.328244 0.656488 0.865850 Mg\n0.843512 0.171756 0.384150 Mg\n0.843512 0.171756 0.865850 Mg\n0.833333 0.666667 0.376681 Mg\n0.833333 0.666667 0.873319 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"Mo"
],
"chemical_system": "Mg-Mo-Sn",
"density": 2.6611419070080533,
"density_atomic": 0.046207081819002356,
"volume": 346.2672683523612,
"volume_molar": 13.032938941241328,
"formula_full": "Mg14 Sn1 Mo1",
"formula_reduced": "Mg14SnMo",
"formula_anonymous": "ABC14",
"energy": -36.25853246,
"energy_per_atom": -2.26615827875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.25853246,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.148441,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.594000Z",
"spacegroup": 187
},
{
"id": "mp-774598",
"created_at": "2022-09-04T14:42:49.529439Z",
"structure_string": "Li12 Mn6 Si12 O36\n1.0\n0.000000 10.715988 12.206132\n3.162734 0.000000 12.206132\n3.162734 10.715988 0.000000\nLi Mn Si O\n12 6 12 36\ndirect\n0.987395 0.987395 0.512605 Li\n0.655488 0.655488 0.844512 Li\n0.082945 0.450587 0.546349 Li\n0.799704 0.067575 0.921292 Li\n0.328708 0.038571 0.450296 Li\n0.703651 0.329882 0.167055 Li\n0.737395 0.737395 0.262605 Li\n0.405488 0.405488 0.594512 Li\n0.329882 0.703651 0.799413 Li\n0.038571 0.328708 0.182425 Li\n0.067575 0.799704 0.211429 Li\n0.450587 0.082945 0.920118 Li\n0.867803 0.867803 0.632197 Mn\n0.920138 0.228081 0.746494 Mn\n0.503506 0.144713 0.329862 Mn\n0.617803 0.617803 0.382197 Mn\n0.144713 0.503506 0.021919 Mn\n0.228081 0.920138 0.105287 Mn\n0.485679 0.485679 0.014321 Si\n0.163850 0.163850 0.336150 Si\n0.558839 0.956984 0.054234 Si\n0.288464 0.579403 0.429730 Si\n0.820270 0.547597 0.961536 Si\n0.195766 0.820057 0.691161 Si\n0.913850 0.913850 0.086150 Si\n0.235679 0.235679 0.764321 Si\n0.820057 0.195766 0.293016 Si\n0.547597 0.820270 0.670597 Si\n0.579403 0.288464 0.702403 Si\n0.956984 0.558839 0.429943 Si\n0.425931 0.984663 0.085304 O\n0.746984 0.292097 0.775914 O\n0.597040 0.023474 0.928151 O\n0.028961 0.828022 0.604217 O\n0.469902 0.420878 0.158325 O\n0.185358 0.078323 0.445617 O\n0.803172 0.680518 0.890964 O\n0.763113 0.504524 0.923612 O\n0.397727 0.122807 0.304455 O\n0.945545 0.074989 0.852273 O\n0.326388 0.441248 0.486887 O\n0.359036 0.624653 0.446828 O\n0.804383 0.959298 0.064642 O\n0.091675 0.299105 0.780098 O\n0.645783 0.711200 0.221039 O\n0.321849 0.798665 0.652960 O\n0.474086 0.064995 0.503016 O\n0.164696 0.745897 0.824069 O\n0.745897 0.164696 0.265337 O\n0.064995 0.474086 0.957903 O\n0.798665 0.321849 0.226526 O\n0.711200 0.645783 0.421978 O\n0.299105 0.091675 0.829122 O\n0.959298 0.804383 0.171677 O\n0.624653 0.359036 0.569482 O\n0.441248 0.326388 0.745476 O\n0.074989 0.945545 0.127193 O\n0.122807 0.397727 0.175011 O\n0.504524 0.763113 0.808752 O\n0.680518 0.803172 0.625347 O\n0.078323 0.185358 0.290702 O\n0.420878 0.469902 0.950895 O\n0.828022 0.028961 0.538800 O\n0.023474 0.597040 0.451335 O\n0.292097 0.746984 0.185005 O\n0.984663 0.425931 0.504103 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.661123344200354,
"density_atomic": 0.07977025708604417,
"volume": 827.3760473005511,
"volume_molar": 7.549356088327784,
"formula_full": "Li12 Mn6 Si12 O36",
"formula_reduced": "Li2Mn(SiO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -505.43324395,
"energy_per_atom": -7.658079453787879,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.69324395,
"band_gap": 3.0724000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.395000Z",
"spacegroup": 43
},
{
"id": "mp-1017263",
"created_at": "2022-09-04T14:44:29.702434Z",
"structure_string": "Mg12 B2 Sb2\n1.0\n4.479622 0.000000 0.000000\n0.000000 5.951495 0.000000\n0.000000 0.000000 13.032594\nMg B Sb\n12 2 2\ndirect\n0.000000 0.246652 0.063692 Mg\n0.000000 0.753348 0.063692 Mg\n0.000000 0.000000 0.323192 Mg\n0.500000 0.724391 0.396964 Mg\n0.500000 0.275609 0.396964 Mg\n0.500000 0.000000 0.178095 Mg\n0.000000 0.746652 0.563692 Mg\n0.000000 0.253348 0.563692 Mg\n0.000000 0.500000 0.823192 Mg\n0.500000 0.224391 0.896964 Mg\n0.500000 0.775609 0.896964 Mg\n0.500000 0.500000 0.678095 Mg\n0.000000 0.500000 0.419613 B\n0.000000 0.000000 0.919613 B\n0.500000 0.500000 0.157790 Sb\n0.500000 0.000000 0.657790 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"B",
"Sb"
],
"chemical_system": "B-Mg-Sb",
"density": 2.6610410616765265,
"density_atomic": 0.046049155993243815,
"volume": 347.4547937935598,
"volume_molar": 13.077635474759948,
"formula_full": "Mg12 B2 Sb2",
"formula_reduced": "Mg6BSb",
"formula_anonymous": "ABC6",
"energy": -37.62104834,
"energy_per_atom": -2.35131552125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.23704834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.057000Z",
"spacegroup": 38
},
{
"id": "mp-1237578",
"created_at": "2022-09-04T14:42:45.846672Z",
"structure_string": "Zn1 Sn2 H12 O6 F6\n1.0\n6.528805 0.000000 0.000000\n0.301492 6.799532 0.000000\n0.650580 1.502504 7.379418\nZn Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.643490 0.649635 0.624971 Sn\n0.356510 0.350365 0.375029 Sn\n0.722125 0.647310 0.961708 H\n0.277875 0.352690 0.038292 H\n0.710297 0.040871 0.256073 H\n0.289703 0.959129 0.743927 H\n0.658187 0.051670 0.807680 H\n0.341813 0.948330 0.192320 H\n0.940302 0.218948 0.636044 H\n0.059698 0.781052 0.363956 H\n0.074799 0.866614 0.704382 H\n0.925201 0.133386 0.295618 H\n0.636336 0.561661 0.878345 H\n0.363664 0.438339 0.121655 H\n0.864104 0.026572 0.242908 O\n0.135896 0.973428 0.757092 O\n0.811871 0.280658 0.682800 O\n0.188129 0.719342 0.317200 O\n0.750525 0.145512 0.853320 O\n0.249475 0.854488 0.146680 O\n0.951644 0.727915 0.619110 F\n0.048356 0.272085 0.380890 F\n0.532915 0.932815 0.710713 F\n0.467085 0.067185 0.289287 F\n0.798700 0.726121 0.044282 F\n0.201300 0.273879 0.955718 F\n",
"nsites": 27,
"nelements": 5,
"elements": [
"Zn",
"Sn",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Sn-Zn",
"density": 2.6607251993079655,
"density_atomic": 0.08241930224079377,
"volume": 327.59316405176065,
"volume_molar": 7.306711651605462,
"formula_full": "Zn1 Sn2 H12 O6 F6",
"formula_reduced": "ZnSn2H12(OF)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -126.35189134,
"energy_per_atom": -4.679699679259259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.45789134,
"band_gap": 2.8139,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012492,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.716000Z",
"spacegroup": 2
},
{
"id": "mp-1202998",
"created_at": "2022-09-04T14:48:14.730521Z",
"structure_string": "K4 Cd1 P6 O20\n1.0\n7.174026 0.000000 0.000000\n-0.687309 7.761757 0.000000\n-2.152304 -2.109311 8.682075\nK Cd P O\n4 1 6 20\ndirect\n0.263900 0.253404 0.528605 K\n0.736100 0.746596 0.471395 K\n0.285751 0.497220 0.115885 K\n0.714249 0.502780 0.884115 K\n0.000000 0.000000 0.000000 Cd\n0.480582 0.029134 0.226911 P\n0.519418 0.970866 0.773089 P\n0.774165 0.263538 0.506624 P\n0.225835 0.736462 0.493376 P\n0.770518 0.303506 0.194693 P\n0.229482 0.696494 0.805307 P\n0.283631 0.088481 0.188593 O\n0.716369 0.911519 0.811407 O\n0.498732 0.836172 0.204346 O\n0.501268 0.163828 0.795654 O\n0.906170 0.159088 0.594488 O\n0.093830 0.840912 0.405512 O\n0.713546 0.429637 0.584172 O\n0.286454 0.570363 0.415828 O\n0.919012 0.277906 0.102473 O\n0.080988 0.722094 0.897527 O\n0.665864 0.460685 0.191779 O\n0.334136 0.539315 0.808221 O\n0.576264 0.129231 0.406906 O\n0.423736 0.870769 0.593094 O\n0.875514 0.299837 0.371111 O\n0.124486 0.700163 0.628889 O\n0.621080 0.119421 0.140848 O\n0.378920 0.880579 0.859152 O\n0.127756 0.183216 0.866675 O\n0.872244 0.816784 0.133325 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-K-O-P",
"density": 2.6607223873345407,
"density_atomic": 0.06412319780370293,
"volume": 483.4443861470964,
"volume_molar": 9.391516590353577,
"formula_full": "K4 Cd1 P6 O20",
"formula_reduced": "K4Cd(P3O10)2",
"formula_anonymous": "AB4C6D20",
"energy": -207.90235405,
"energy_per_atom": -6.706527550000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.16235405,
"band_gap": 0.215,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0033489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.221000Z",
"spacegroup": 2
}
]
}