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=10363",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=10361",
"results": [
{
"id": "mp-1273508",
"created_at": "2022-09-04T14:44:08.460658Z",
"structure_string": "Li4 V6 Sn2 O16\n1.0\n-0.038929 -3.501009 4.951612\n6.066721 -0.001357 -0.048029\n-0.041367 6.956164 4.919394\nLi V Sn O\n4 6 2 16\ndirect\n0.005897 0.236232 0.129451 Li\n0.507128 0.736962 0.629673 Li\n0.996599 0.001773 0.495875 Li\n0.496396 0.501574 0.995936 Li\n0.503093 0.024716 0.990965 V\n0.739233 0.252949 0.752094 V\n0.759739 0.753225 0.254466 V\n0.003717 0.525259 0.491197 V\n0.238877 0.752344 0.251976 V\n0.260233 0.253607 0.754226 V\n0.998609 0.766320 0.879383 Sn\n0.499358 0.265927 0.379596 Sn\n0.996622 0.510539 0.263813 O\n0.496910 0.011041 0.763350 O\n0.000489 0.494281 0.739917 O\n0.500456 0.994043 0.239907 O\n0.229588 0.722649 0.490133 O\n0.729764 0.221952 0.989891 O\n0.768519 0.723299 0.486488 O\n0.268338 0.222333 0.986479 O\n0.003849 0.964134 0.252183 O\n0.504136 0.464866 0.752471 O\n0.996382 0.030294 0.743095 O\n0.496155 0.529818 0.243225 O\n0.227448 0.260095 0.511691 O\n0.726762 0.759743 0.011535 O\n0.773148 0.260315 0.510668 O\n0.272556 0.759712 0.010318 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Sn",
"O"
],
"chemical_system": "Li-O-Sn-V",
"density": 4.38048000544011,
"density_atomic": 0.08933422560981974,
"volume": 313.4297052318345,
"volume_molar": 6.741135011683626,
"formula_full": "Li4 V6 Sn2 O16",
"formula_reduced": "Li2V3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -215.7257526,
"energy_per_atom": -7.704491164285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.5337526,
"band_gap": 0.8097000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.286000Z",
"spacegroup": 8
},
{
"id": "mp-1181915",
"created_at": "2022-09-04T14:39:27.285844Z",
"structure_string": "Ce1 Al3 P2 O14\n1.0\n3.474111 2.005779 5.354675\n-3.474111 2.005779 5.354675\n0.000000 -4.011558 5.354675\nCe Al P O\n1 3 2 14\ndirect\n0.000001 0.000001 0.000001 Ce\n0.499995 0.000006 0.000006 Al\n0.000006 0.000006 0.499995 Al\n0.000006 0.499995 0.000006 Al\n0.681918 0.681918 0.681918 P\n0.317985 0.317985 0.317985 P\n0.586924 0.586924 0.586924 O\n0.413204 0.413204 0.413204 O\n0.476791 0.838704 0.838704 O\n0.838704 0.838704 0.476791 O\n0.838704 0.476791 0.838704 O\n0.523221 0.161310 0.161310 O\n0.161310 0.161310 0.523221 O\n0.161310 0.523221 0.161310 O\n0.095106 0.758744 0.758744 O\n0.758744 0.758744 0.095106 O\n0.758744 0.095106 0.758744 O\n0.904897 0.241264 0.241264 O\n0.241264 0.241264 0.904897 O\n0.241264 0.904897 0.241264 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ce",
"Al",
"P",
"O"
],
"chemical_system": "Al-Ce-O-P",
"density": 3.7605008964592637,
"density_atomic": 0.08933442744307275,
"volume": 223.87785507154842,
"volume_molar": 6.741119781438722,
"formula_full": "Ce1 Al3 P2 O14",
"formula_reduced": "CeAl3(PO7)2",
"formula_anonymous": "AB2C3D14",
"energy": -149.49273986,
"energy_per_atom": -7.474636993,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.87473986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0002528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.415000Z",
"spacegroup": 166
},
{
"id": "mp-1018849",
"created_at": "2022-09-04T14:48:26.205397Z",
"structure_string": "Os3 N3\n1.0\n4.064843 0.000000 0.000000\n0.000000 4.064843 0.000000\n0.000000 0.000000 4.064843\nOs N\n3 3\ndirect\n0.500000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Os",
"N"
],
"chemical_system": "N-Os",
"density": 15.14861082412278,
"density_atomic": 0.08933464625393295,
"volume": 67.16319201561568,
"volume_molar": 6.741103270149096,
"formula_full": "Os3 N3",
"formula_reduced": "OsN",
"formula_anonymous": "AB",
"energy": -55.85457568,
"energy_per_atom": -9.309095946666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.77157568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076917,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.470000Z",
"spacegroup": 221
},
{
"id": "mp-34563",
"created_at": "2022-09-04T14:48:21.284229Z",
"structure_string": "Mn4 Cu2 O8\n1.0\n-3.038958 3.064101 4.207451\n3.038958 -3.064101 4.207451\n3.038958 3.064101 -4.207451\nMn Cu O\n4 2 8\ndirect\n0.880245 0.130245 0.750000 Mn\n0.119755 0.869755 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.255514 0.730253 0.974739 O\n0.251818 0.731918 0.519901 O\n0.255514 0.280776 0.525261 O\n0.287983 0.268082 0.019901 O\n0.712017 0.731918 0.980099 O\n0.748182 0.268082 0.480099 O\n0.744486 0.719224 0.474739 O\n0.744486 0.269747 0.025261 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.031401721216833,
"density_atomic": 0.0893349097415699,
"volume": 156.71365248478477,
"volume_molar": 6.741083387693554,
"formula_full": "Mn4 Cu2 O8",
"formula_reduced": "Mn2CuO4",
"formula_anonymous": "AB2C4",
"energy": -107.26898045,
"energy_per_atom": -7.662070032142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.10098045,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0012295,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:41.144000Z",
"spacegroup": 74
},
{
"id": "mp-761072",
"created_at": "2022-09-04T14:41:22.661082Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.649712 0.123896 -0.034460\n0.139576 5.673296 -0.056130\n-0.105514 -0.155278 15.288550\nMn O F\n12 14 10\ndirect\n0.007344 0.167868 0.420639 Mn\n0.030911 0.852594 0.245185 Mn\n0.009668 0.157816 0.088250 Mn\n0.019912 0.167588 0.745542 Mn\n0.025880 0.844523 0.580516 Mn\n0.008260 0.863221 0.912189 Mn\n0.472375 0.347196 0.589284 Mn\n0.471189 0.321790 0.921765 Mn\n0.519811 0.345728 0.250950 Mn\n0.491378 0.632109 0.086095 Mn\n0.472762 0.635999 0.414249 Mn\n0.479539 0.638146 0.751577 Mn\n0.219807 0.117060 0.638258 O\n0.203477 0.107328 0.975083 O\n0.240229 0.881469 0.137701 O\n0.221851 0.885750 0.472188 O\n0.230354 0.893447 0.804848 O\n0.285513 0.383451 0.143294 O\n0.277116 0.611557 0.302410 O\n0.265782 0.387332 0.479226 O\n0.270513 0.612696 0.641909 O\n0.270815 0.386720 0.810757 O\n0.718084 0.376356 0.027120 O\n0.728977 0.392316 0.362385 O\n0.719811 0.386842 0.693428 O\n0.798703 0.117026 0.194079 O\n0.259574 0.108867 0.310110 F\n0.249285 0.608073 0.974692 F\n0.755401 0.620027 0.191788 F\n0.727324 0.619566 0.525336 F\n0.730741 0.634638 0.861495 F\n0.740719 0.112301 0.531726 F\n0.784625 0.895062 0.356091 F\n0.754155 0.871938 0.020393 F\n0.765701 0.137841 0.849838 F\n0.772416 0.877759 0.689605 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.422461770447853,
"density_atomic": 0.08933544555316784,
"volume": 402.97554657154154,
"volume_molar": 6.741042956365996,
"formula_full": "Mn12 O14 F10",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -277.59548964,
"energy_per_atom": -7.710985823333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.34148964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0032184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.575000Z",
"spacegroup": 1
},
{
"id": "mp-695967",
"created_at": "2022-09-04T14:48:16.851719Z",
"structure_string": "Ag6 P12 H24 N6 O38\n1.0\n6.479259 -7.661345 0.000000\n6.479259 7.661345 0.000000\n-2.579835 0.000000 9.696466\nAg P H N O\n6 12 24 6 38\ndirect\n0.533158 0.191484 0.989252 Ag\n0.191484 0.989252 0.533158 Ag\n0.989252 0.533158 0.191484 Ag\n0.466842 0.808516 0.010748 Ag\n0.808516 0.010748 0.466842 Ag\n0.010748 0.466842 0.808516 Ag\n0.575652 0.691125 0.333448 P\n0.691125 0.333448 0.575652 P\n0.333448 0.575652 0.691125 P\n0.424348 0.308875 0.666552 P\n0.308875 0.666552 0.424348 P\n0.666552 0.424348 0.308875 P\n0.884210 0.236463 0.978865 P\n0.236463 0.978865 0.884210 P\n0.978865 0.884210 0.236463 P\n0.115790 0.763537 0.021135 P\n0.763537 0.021135 0.115790 P\n0.021135 0.115790 0.763537 P\n0.579193 0.890500 0.612982 H\n0.890500 0.612982 0.579193 H\n0.612982 0.579193 0.890500 H\n0.420807 0.109500 0.387018 H\n0.109500 0.387018 0.420807 H\n0.387018 0.420807 0.109500 H\n0.387412 0.035475 0.216520 H\n0.035475 0.216520 0.387412 H\n0.216520 0.387412 0.035475 H\n0.612588 0.964525 0.783480 H\n0.964525 0.783480 0.612588 H\n0.783480 0.612588 0.964525 H\n0.340420 0.392556 0.936701 H\n0.392556 0.936701 0.340420 H\n0.936701 0.340420 0.392556 H\n0.659580 0.607444 0.063299 H\n0.607444 0.063299 0.659580 H\n0.063299 0.659580 0.607444 H\n0.460828 0.964229 0.684245 H\n0.964229 0.684245 0.460828 H\n0.684245 0.460828 0.964229 H\n0.539172 0.035771 0.315755 H\n0.035771 0.315755 0.539172 H\n0.315755 0.539172 0.035771 H\n0.564810 0.970824 0.685605 N\n0.970824 0.685605 0.564810 N\n0.685605 0.564810 0.970824 N\n0.435190 0.029176 0.314395 N\n0.029176 0.314395 0.435190 N\n0.314395 0.435190 0.029176 N\n0.419393 0.616354 0.336862 O\n0.616354 0.336862 0.419393 O\n0.336862 0.419393 0.616354 O\n0.580607 0.383646 0.663138 O\n0.383646 0.663138 0.580607 O\n0.663138 0.580607 0.383646 O\n0.185188 0.580271 0.696390 O\n0.580271 0.696390 0.185188 O\n0.696390 0.185188 0.580271 O\n0.814812 0.419729 0.303610 O\n0.419729 0.303610 0.814812 O\n0.303610 0.814812 0.419729 O\n0.820595 0.442238 0.620308 O\n0.442238 0.620308 0.820595 O\n0.620308 0.820595 0.442238 O\n0.179405 0.557762 0.379692 O\n0.557762 0.379692 0.179405 O\n0.379692 0.179405 0.557762 O\n0.120568 0.851823 0.900489 O\n0.851823 0.900489 0.120568 O\n0.900489 0.120568 0.851823 O\n0.879432 0.148177 0.099511 O\n0.148177 0.099511 0.879432 O\n0.099511 0.879432 0.148177 O\n0.940029 0.749616 0.280826 O\n0.749616 0.280826 0.940029 O\n0.280826 0.940029 0.749616 O\n0.059971 0.250384 0.719174 O\n0.250384 0.719174 0.059971 O\n0.719174 0.059971 0.250384 O\n0.346272 0.024514 0.014931 O\n0.024514 0.014931 0.346272 O\n0.014931 0.346272 0.024514 O\n0.653728 0.975486 0.985069 O\n0.975486 0.985069 0.653728 O\n0.985069 0.653728 0.975486 O\n0.750222 0.750222 0.750222 O\n0.249778 0.249778 0.249778 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Ag",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ag-H-N-O-P",
"density": 2.9929561157986955,
"density_atomic": 0.08933561188275231,
"volume": 962.6620133622624,
"volume_molar": 6.741030405549472,
"formula_full": "Ag6 P12 H24 N6 O38",
"formula_reduced": "Ag3P6H12N3O19",
"formula_anonymous": "A3B3C6D12E19",
"energy": -537.35316506,
"energy_per_atom": -6.2482926169767445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.08116506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0951638,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:48.416000Z",
"spacegroup": 148
},
{
"id": "mp-1177319",
"created_at": "2022-09-04T14:39:46.423855Z",
"structure_string": "Li4 Nb3 Cr3 Ni2 O16\n1.0\n3.055033 5.225925 0.000000\n-3.055033 5.225925 0.000000\n0.000000 0.021965 9.815672\nLi Nb Cr Ni O\n4 3 3 2 16\ndirect\n0.332466 0.332466 0.098948 Li\n0.992389 0.992389 0.994280 Li\n0.989160 0.989160 0.508607 Li\n0.664336 0.664336 0.627305 Li\n0.171514 0.171514 0.784892 Nb\n0.833539 0.338917 0.284716 Nb\n0.338917 0.833539 0.284716 Nb\n0.662301 0.169568 0.785226 Cr\n0.169568 0.662301 0.785226 Cr\n0.832065 0.832065 0.284754 Cr\n0.341367 0.341367 0.524130 Ni\n0.672623 0.672623 0.985615 Ni\n0.686397 0.161264 0.393726 O\n0.481993 0.481993 0.667488 O\n0.332404 0.332404 0.897743 O\n0.999824 0.999824 0.688490 O\n0.000305 0.000305 0.180984 O\n0.161264 0.686397 0.393726 O\n0.478043 0.034697 0.662984 O\n0.034697 0.478043 0.662984 O\n0.841232 0.841232 0.894534 O\n0.158365 0.158365 0.396158 O\n0.967766 0.512104 0.169617 O\n0.512104 0.967766 0.169617 O\n0.664942 0.664942 0.397430 O\n0.846116 0.320660 0.898050 O\n0.513645 0.513645 0.172168 O\n0.320660 0.846116 0.898050 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"Ni",
"O"
],
"chemical_system": "Cr-Li-Nb-Ni-O",
"density": 4.428407992578895,
"density_atomic": 0.08933649708762888,
"volume": 313.421735939962,
"volume_molar": 6.7409636109785795,
"formula_full": "Li4 Nb3 Cr3 Ni2 O16",
"formula_reduced": "Li4Nb3Cr3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -224.79536518,
"energy_per_atom": -8.028405899285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.72436518,
"band_gap": 0.4619999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0008448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.103000Z",
"spacegroup": 8
},
{
"id": "mp-556940",
"created_at": "2022-09-04T14:47:10.598737Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.290159 0.000000 0.000000\n0.000000 9.185069 0.000000\n0.000000 0.000000 18.429241\nMg Si O\n16 16 48\ndirect\n0.644171 0.155325 0.389827 Mg\n0.144171 0.344675 0.389827 Mg\n0.154576 0.495527 0.133572 Mg\n0.855829 0.155325 0.889827 Mg\n0.654576 0.504473 0.366428 Mg\n0.644171 0.655325 0.110173 Mg\n0.845424 0.004473 0.633572 Mg\n0.144171 0.844675 0.110173 Mg\n0.154576 0.995527 0.366428 Mg\n0.654576 0.004473 0.133572 Mg\n0.355829 0.844675 0.610173 Mg\n0.345424 0.495527 0.633572 Mg\n0.345424 0.995527 0.866428 Mg\n0.355829 0.344675 0.889827 Mg\n0.855829 0.655325 0.610173 Mg\n0.845424 0.504473 0.866428 Mg\n0.577784 0.782756 0.740456 Si\n0.577784 0.282756 0.759544 Si\n0.201755 0.166042 0.034824 Si\n0.298245 0.666042 0.965176 Si\n0.922216 0.282756 0.259544 Si\n0.922216 0.782756 0.240456 Si\n0.077784 0.717244 0.740456 Si\n0.077784 0.217244 0.759544 Si\n0.798245 0.833958 0.965176 Si\n0.701755 0.333958 0.034824 Si\n0.422216 0.217244 0.259544 Si\n0.798245 0.333958 0.534824 Si\n0.298245 0.166042 0.534824 Si\n0.701755 0.833958 0.465176 Si\n0.422216 0.717244 0.240456 Si\n0.201755 0.666042 0.465176 Si\n0.196504 0.655933 0.553991 O\n0.678650 0.232881 0.206707 O\n0.681845 0.971415 0.923056 O\n0.929437 0.440409 0.298738 O\n0.540755 0.171170 0.827734 O\n0.178650 0.267119 0.206707 O\n0.681845 0.471415 0.576944 O\n0.181845 0.028585 0.576944 O\n0.040755 0.328830 0.827734 O\n0.929437 0.940409 0.201262 O\n0.070563 0.059591 0.798738 O\n0.318155 0.528585 0.423056 O\n0.959245 0.671170 0.172266 O\n0.070563 0.559591 0.701262 O\n0.821350 0.732881 0.793293 O\n0.459245 0.828830 0.172266 O\n0.892864 0.192096 0.058437 O\n0.696504 0.844067 0.553991 O\n0.196504 0.155933 0.946009 O\n0.303496 0.155933 0.446009 O\n0.892864 0.692096 0.441563 O\n0.107136 0.807904 0.941563 O\n0.607136 0.192096 0.558437 O\n0.821350 0.232881 0.706707 O\n0.607136 0.692096 0.941563 O\n0.959245 0.171170 0.327734 O\n0.678650 0.732881 0.293293 O\n0.803496 0.844067 0.053991 O\n0.321350 0.767119 0.793293 O\n0.570563 0.440409 0.798738 O\n0.181845 0.528585 0.923056 O\n0.803496 0.344067 0.446009 O\n0.696504 0.344067 0.946009 O\n0.429437 0.059591 0.298738 O\n0.459245 0.328830 0.327734 O\n0.040755 0.828830 0.672266 O\n0.321350 0.267119 0.706707 O\n0.318155 0.028585 0.076944 O\n0.392864 0.307904 0.058437 O\n0.392864 0.807904 0.441563 O\n0.429437 0.559591 0.201262 O\n0.178650 0.767119 0.293293 O\n0.818155 0.971415 0.423056 O\n0.818155 0.471415 0.076944 O\n0.540755 0.671170 0.672266 O\n0.107136 0.307904 0.558437 O\n0.570563 0.940409 0.701262 O\n0.303496 0.655933 0.053991 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.978484282043063,
"density_atomic": 0.08933700508179435,
"volume": 895.4855821140897,
"volume_molar": 6.740925280051982,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -600.1396906,
"energy_per_atom": -7.5017461325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.1636906,
"band_gap": 4.159700000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.177000Z",
"spacegroup": 61
},
{
"id": "mp-22474",
"created_at": "2022-09-04T14:41:49.967034Z",
"structure_string": "Na4 Co8 O16\n1.0\n4.876955 0.000000 0.000000\n0.000000 5.644954 0.000000\n0.000000 0.000000 11.384519\nNa Co O\n4 8 16\ndirect\n0.639678 0.000000 0.000000 Na\n0.360322 0.500000 0.500000 Na\n0.037159 0.500000 0.000000 Na\n0.962841 0.000000 0.500000 Na\n0.500000 0.750000 0.250000 Co\n0.500000 0.250000 0.750000 Co\n0.500000 0.250000 0.250000 Co\n0.500000 0.750000 0.750000 Co\n0.997074 0.500000 0.252916 Co\n0.997074 0.500000 0.747084 Co\n0.002926 0.000000 0.247084 Co\n0.002926 0.000000 0.752916 Co\n0.836943 0.748662 0.160794 O\n0.836943 0.251338 0.839206 O\n0.163057 0.248662 0.339206 O\n0.163057 0.751338 0.660794 O\n0.163057 0.751338 0.339206 O\n0.163057 0.248662 0.660794 O\n0.836943 0.251338 0.160794 O\n0.836943 0.748662 0.839206 O\n0.676641 0.000000 0.334836 O\n0.676641 0.000000 0.665164 O\n0.323359 0.500000 0.165164 O\n0.323359 0.500000 0.834836 O\n0.331226 0.000000 0.838111 O\n0.331226 0.000000 0.161889 O\n0.668774 0.500000 0.661889 O\n0.668774 0.500000 0.338111 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Co",
"O"
],
"chemical_system": "Co-Na-O",
"density": 4.341393833634042,
"density_atomic": 0.08933758112697418,
"volume": 313.4179328205004,
"volume_molar": 6.740881814833134,
"formula_full": "Na4 Co8 O16",
"formula_reduced": "Na(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -181.98274513,
"energy_per_atom": -6.4993837546428574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.88674513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.261000Z",
"spacegroup": 59
},
{
"id": "mp-1043865",
"created_at": "2022-09-04T14:42:01.046385Z",
"structure_string": "La2 Mn2 Zn2 Fe2 O12\n1.0\n5.475874 0.000003 0.000005\n0.000002 5.333647 -0.008680\n0.000007 -0.011690 7.665090\nLa Mn Zn Fe O\n2 2 2 2 12\ndirect\n0.029414 0.991655 0.250156 La\n0.470589 0.491656 0.750154 La\n0.504138 0.999949 0.500172 Mn\n0.995843 0.499918 0.000170 Mn\n0.529111 0.519430 0.250645 Zn\n0.970889 0.019430 0.750644 Zn\n0.504194 0.001191 0.001300 Fe\n0.995818 0.501182 0.501295 Fe\n0.017015 0.629912 0.755464 O\n0.197185 0.202101 0.942944 O\n0.205656 0.191286 0.557022 O\n0.294344 0.691285 0.057021 O\n0.302816 0.702102 0.442945 O\n0.482986 0.129912 0.255465 O\n0.535670 0.924442 0.744394 O\n0.728146 0.264826 0.551113 O\n0.734707 0.275227 0.946791 O\n0.765293 0.775227 0.446792 O\n0.771857 0.764827 0.051113 O\n0.964330 0.424443 0.244394 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mn",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-La-Mn-O-Zn",
"density": 6.098545177100434,
"density_atomic": 0.08933797402574,
"volume": 223.86896745876075,
"volume_molar": 6.740852169162585,
"formula_full": "La2 Mn2 Zn2 Fe2 O12",
"formula_reduced": "LaMnZnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -152.15639259,
"energy_per_atom": -7.6078196295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.06439259,
"band_gap": 1.3254,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9998243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.706000Z",
"spacegroup": 7
},
{
"id": "mp-756001",
"created_at": "2022-09-04T14:45:56.932886Z",
"structure_string": "Fe6 O8 F4\n1.0\n5.612110 0.000000 0.000000\n1.858907 5.303431 0.000000\n2.455908 1.727217 6.769445\nFe O F\n6 8 4\ndirect\n0.306903 0.321009 0.156516 Fe\n0.655483 0.665199 0.331973 Fe\n0.346082 0.357715 0.684069 Fe\n0.668958 0.687811 0.829783 Fe\n0.997567 0.005207 0.504344 Fe\n0.021281 0.969795 0.996575 Fe\n0.348079 0.966704 0.334373 O\n0.034929 0.655084 0.667148 O\n0.768855 0.761984 0.046041 O\n0.228603 0.216140 0.962363 O\n0.572687 0.583685 0.619675 O\n0.648221 0.048724 0.663995 O\n0.957108 0.355830 0.337938 O\n0.316335 0.675064 0.996907 O\n0.108516 0.113559 0.699505 F\n0.424322 0.428216 0.371038 F\n0.893006 0.899206 0.298306 F\n0.703066 0.289069 0.999450 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.442721465856545,
"density_atomic": 0.08933802419674217,
"volume": 201.48195756333277,
"volume_molar": 6.740848383592982,
"formula_full": "Fe6 O8 F4",
"formula_reduced": "Fe3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy": -130.04609377,
"energy_per_atom": -7.2247829872222225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.16609377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000559,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.615000Z",
"spacegroup": 1
},
{
"id": "mp-9166",
"created_at": "2022-09-04T14:41:47.101004Z",
"structure_string": "Mg1 C1 N2\n1.0\n4.832433 -1.651747 0.000000\n4.832433 1.651747 0.000000\n4.267858 0.000000 2.804650\nMg C N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 C\n0.413253 0.413253 0.413253 N\n0.586747 0.586747 0.586747 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"C",
"N"
],
"chemical_system": "C-Mg-N",
"density": 2.3858247358252362,
"density_atomic": 0.08933917864726591,
"volume": 44.7731897759328,
"volume_molar": 6.740761277621505,
"formula_full": "Mg1 C1 N2",
"formula_reduced": "MgCN2",
"formula_anonymous": "ABC2",
"energy": -30.69018342,
"energy_per_atom": -7.672545855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.96818342,
"band_gap": 3.7571,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:23.852000Z",
"spacegroup": 166
}
]
}