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=energy_above_hull&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=12179",
"results": [
{
"id": "mp-1227463",
"created_at": "2022-09-04T14:48:04.024452Z",
"structure_string": "Bi3 Sb3 Te6\n1.0\n2.188279 -3.790210 0.000000\n2.188279 3.790210 0.000000\n0.000000 0.000000 25.180010\nBi Sb Te\n3 3 6\ndirect\n0.333333 0.666667 0.873243 Bi\n0.333333 0.666667 0.126034 Bi\n0.666667 0.333333 0.468338 Bi\n0.000000 0.000000 0.533132 Sb\n0.333333 0.666667 0.707963 Sb\n0.333333 0.666667 0.291094 Sb\n0.666667 0.333333 0.211869 Te\n0.000000 0.000000 0.789054 Te\n0.666667 0.333333 0.943295 Te\n0.000000 0.000000 0.056493 Te\n0.666667 0.333333 0.641017 Te\n0.000000 0.000000 0.358470 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Bi",
"Sb",
"Te"
],
"chemical_system": "Bi-Sb-Te",
"density": 6.988306359904469,
"density_atomic": 0.028729587233030155,
"volume": 417.68786661173135,
"volume_molar": 20.96145938733292,
"formula_full": "Bi3 Sb3 Te6",
"formula_reduced": "BiSbTe2",
"formula_anonymous": "ABC2",
"energy": -46.95375739000001,
"energy_per_atom": -3.912813115833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.42175739,
"band_gap": 0.4796999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.304000Z",
"spacegroup": 156
},
{
"id": "mp-672287",
"created_at": "2022-09-04T14:48:03.806361Z",
"structure_string": "Li26 Si8\n1.0\n4.420735 0.000000 0.000000\n0.000000 7.897987 0.000000\n0.000000 0.000000 15.011548\nLi Si\n26 8\ndirect\n0.000000 0.769921 0.153562 Li\n0.000000 0.347562 0.525428 Li\n0.000000 0.152438 0.025428 Li\n0.500000 0.758025 0.404628 Li\n0.000000 0.230079 0.846438 Li\n0.000000 0.404728 0.694212 Li\n0.000000 0.904728 0.805788 Li\n0.500000 0.590125 0.744770 Li\n0.500000 0.903916 0.605525 Li\n0.000000 0.730079 0.653562 Li\n0.500000 0.241975 0.595372 Li\n0.500000 0.258025 0.095372 Li\n0.500000 0.096084 0.394475 Li\n0.500000 0.741975 0.904628 Li\n0.500000 0.090125 0.755230 Li\n0.000000 0.269921 0.346438 Li\n0.500000 0.409875 0.255230 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.095272 0.194212 Li\n0.500000 0.403916 0.894475 Li\n0.000000 0.652438 0.474572 Li\n0.000000 0.847562 0.974572 Li\n0.500000 0.909875 0.244770 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.596084 0.105525 Li\n0.000000 0.595272 0.305788 Li\n0.500000 0.925694 0.068874 Si\n0.000000 0.583356 0.839745 Si\n0.000000 0.416644 0.160255 Si\n0.500000 0.574306 0.568874 Si\n0.000000 0.083356 0.660255 Si\n0.500000 0.425694 0.431126 Si\n0.500000 0.074306 0.931126 Si\n0.000000 0.916644 0.339745 Si\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Li",
"Si"
],
"chemical_system": "Li-Si",
"density": 1.2835966201738567,
"density_atomic": 0.06486979735066778,
"volume": 524.126810759183,
"volume_molar": 9.28342773671083,
"formula_full": "Li26 Si8",
"formula_reduced": "Li13Si4",
"formula_anonymous": "A4B13",
"energy": -100.99375136,
"energy_per_atom": -2.970404451764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.56175136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.270000Z",
"spacegroup": 55
},
{
"id": "mp-30381",
"created_at": "2022-09-04T14:48:03.899895Z",
"structure_string": "Li2 Ga1 Au1\n1.0\n0.000000 3.123694 3.123694\n3.123694 0.000000 3.123694\n3.123694 3.123694 0.000000\nLi Ga Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ga",
"Au"
],
"chemical_system": "Au-Ga-Li",
"density": 7.642884779654331,
"density_atomic": 0.06561823514120313,
"volume": 60.95866478871987,
"volume_molar": 9.177541497483169,
"formula_full": "Li2 Ga1 Au1",
"formula_reduced": "Li2GaAu",
"formula_anonymous": "ABC2",
"energy": -12.16647535,
"energy_per_atom": -3.0416188375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.16647535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.506000Z",
"spacegroup": 216
},
{
"id": "mp-574822",
"created_at": "2022-09-04T14:48:03.959152Z",
"structure_string": "Na2 C8 N6\n1.0\n-3.816721 0.000000 0.000000\n1.240982 7.706853 0.000000\n-0.196859 -2.468363 -8.967051\nNa C N\n2 8 6\ndirect\n0.180457 0.843816 0.841356 Na\n0.819543 0.156184 0.158644 Na\n0.251030 0.817394 0.201546 C\n0.284716 0.703681 0.292143 C\n0.355723 0.529295 0.228499 C\n0.715284 0.296319 0.707857 C\n0.644277 0.470705 0.771501 C\n0.748970 0.182606 0.798454 C\n0.236319 0.760911 0.447099 C\n0.763681 0.239089 0.552901 C\n0.195471 0.804967 0.575974 N\n0.804529 0.195033 0.424026 N\n0.412190 0.381760 0.177455 N\n0.223733 0.913017 0.124998 N\n0.776267 0.086983 0.875002 N\n0.587810 0.618240 0.822545 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"C",
"N"
],
"chemical_system": "C-N-Na",
"density": 1.423451860575858,
"density_atomic": 0.060660062443660255,
"volume": 263.76497740767167,
"volume_molar": 9.927686384420117,
"formula_full": "Na2 C8 N6",
"formula_reduced": "NaC4N3",
"formula_anonymous": "AB3C4",
"energy": -126.45987584,
"energy_per_atom": -7.90374224,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.29387584,
"band_gap": 3.5619,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.857000Z",
"spacegroup": 2
},
{
"id": "mp-725491",
"created_at": "2022-09-04T14:48:03.982300Z",
"structure_string": "Na3 Ca18 Fe1 P14 O56\n1.0\n10.492547 0.000000 0.000000\n-5.226877 9.102839 0.000000\n-5.230971 -3.015994 12.487788\nNa Ca Fe P O\n3 18 1 14 56\ndirect\n0.635017 0.817318 0.450615 Na\n0.472341 0.530535 0.023627 Na\n0.630653 0.320437 0.950977 Na\n0.855915 0.918781 0.202084 Ca\n0.270422 0.346166 0.201796 Ca\n0.281537 0.937422 0.203177 Ca\n0.492931 0.937683 0.023830 Ca\n0.088188 0.553453 0.024995 Ca\n0.271595 0.428572 0.707083 Ca\n0.278213 0.842493 0.704257 Ca\n0.861640 0.435184 0.704486 Ca\n0.998891 0.499724 0.498440 Ca\n0.156166 0.563344 0.304882 Ca\n0.712257 0.149127 0.304864 Ca\n0.737579 0.589419 0.300033 Ca\n0.711955 0.061297 0.807059 Ca\n0.742839 0.650064 0.807565 Ca\n0.157138 0.097273 0.807409 Ca\n0.495477 0.053472 0.523804 Ca\n0.081569 0.028484 0.524052 Ca\n0.469978 0.441462 0.523901 Ca\n0.998742 0.000173 0.998656 Fe\n0.467502 0.735243 0.201310 P\n0.595742 0.777432 0.909654 P\n0.089785 0.313295 0.908391 P\n0.130657 0.817627 0.908219 P\n0.427186 0.693795 0.599646 P\n0.866320 0.172419 0.599972 P\n0.088220 0.271533 0.402280 P\n0.906715 0.733996 0.600534 P\n0.131104 0.816695 0.402564 P\n0.586341 0.315119 0.402736 P\n0.865715 0.189534 0.093619 P\n0.907483 0.677693 0.094736 P\n0.415617 0.224500 0.092901 P\n0.467032 0.233237 0.700256 P\n0.634524 0.747592 0.245536 O\n0.351781 0.609192 0.241610 O\n0.498029 0.890692 0.244225 O\n0.384774 0.697133 0.078088 O\n0.642815 0.817727 0.029297 O\n0.194888 0.388583 0.028310 O\n0.522086 0.608598 0.868636 O\n0.756154 0.869147 0.890594 O\n0.000643 0.134385 0.891086 O\n0.191396 0.358206 0.844646 O\n0.216339 0.829012 0.028478 O\n0.955390 0.351121 0.868889 O\n0.483473 0.834272 0.848854 O\n0.506482 0.609736 0.663836 O\n0.263646 0.910383 0.869537 O\n0.015251 0.649217 0.849113 O\n0.976878 0.109095 0.639083 O\n0.022200 0.887537 0.889074 O\n0.768437 0.158063 0.665191 O\n0.529315 0.867251 0.640051 O\n0.194271 0.313847 0.525117 O\n0.267869 0.631465 0.615968 O\n0.979008 0.347665 0.615596 O\n0.392657 0.648851 0.481246 O\n0.985265 0.636614 0.616465 O\n0.736473 0.088906 0.481832 O\n0.055333 0.896569 0.665753 O\n0.958236 0.099430 0.368639 O\n0.203285 0.322583 0.346973 O\n0.773246 0.662209 0.640779 O\n0.211634 0.880191 0.525449 O\n0.645200 0.331418 0.525555 O\n0.995903 0.355550 0.371985 O\n0.269912 0.858838 0.368814 O\n0.016944 0.640916 0.371994 O\n0.731673 0.376173 0.372133 O\n0.834490 0.745344 0.482368 O\n0.466674 0.145066 0.348040 O\n0.971628 0.118533 0.097848 O\n0.774870 0.107317 0.162324 O\n0.510494 0.411817 0.369335 O\n0.026623 0.882487 0.348076 O\n0.986835 0.361453 0.138472 O\n0.060173 0.669962 0.161705 O\n0.508785 0.145171 0.138999 O\n0.733065 0.151555 0.979158 O\n0.493186 0.381795 0.162680 O\n0.786213 0.630919 0.143384 O\n0.981158 0.854019 0.097090 O\n0.241865 0.123959 0.096986 O\n0.830186 0.582518 0.980238 O\n0.393395 0.235575 0.977535 O\n0.496726 0.107616 0.740912 O\n0.632842 0.388413 0.741138 O\n0.352373 0.244450 0.740875 O\n0.384549 0.191858 0.575992 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Fe",
"P",
"O"
],
"chemical_system": "Ca-Fe-Na-O-P",
"density": 3.0292020082174043,
"density_atomic": 0.07713376409894544,
"volume": 1192.7331833823705,
"volume_molar": 7.807399042882096,
"formula_full": "Na3 Ca18 Fe1 P14 O56",
"formula_reduced": "Na3Ca18Fe(PO4)14",
"formula_anonymous": "AB3C14D18E56",
"energy": -696.45707381,
"energy_per_atom": -7.570185584891305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.72907381,
"band_gap": 2.2236,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1616976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.972000Z",
"spacegroup": 1
},
{
"id": "mp-1189159",
"created_at": "2022-09-04T14:48:04.005783Z",
"structure_string": "Eu6 Fe2 O12\n1.0\n0.000000 0.000000 -5.589785\n-4.605592 -5.781730 0.000000\n-4.605592 5.781730 0.000000\nEu Fe O\n6 2 12\ndirect\n0.461553 0.199630 0.414457 Eu\n0.461553 0.585543 0.800370 Eu\n0.961553 0.800370 0.585543 Eu\n0.961553 0.414457 0.199630 Eu\n0.500522 0.104901 0.895099 Eu\n0.000522 0.895099 0.104901 Eu\n0.925054 0.308204 0.691796 Fe\n0.425054 0.691796 0.308204 Fe\n0.228294 0.854513 0.825351 O\n0.228294 0.174649 0.145487 O\n0.728294 0.145487 0.174649 O\n0.728294 0.825351 0.854513 O\n0.251613 0.916161 0.390592 O\n0.251613 0.609408 0.083839 O\n0.751613 0.083839 0.609408 O\n0.751613 0.390592 0.916161 O\n0.283587 0.544356 0.455644 O\n0.783587 0.455644 0.544356 O\n0.259226 0.287158 0.712842 O\n0.759226 0.712842 0.287158 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O",
"density": 6.779908453437763,
"density_atomic": 0.0671833456259372,
"volume": 297.69282570945205,
"volume_molar": 8.963740498322336,
"formula_full": "Eu6 Fe2 O12",
"formula_reduced": "Eu3FeO6",
"formula_anonymous": "AB3C6",
"energy": -193.82578817,
"energy_per_atom": -9.691289408500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.06978817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.191000Z",
"spacegroup": 36
},
{
"id": "mp-1095901",
"created_at": "2022-09-04T14:48:04.025214Z",
"structure_string": "Sr1 Ca1 Ag2\n1.0\n-6.171157 6.543149 9.253444\n6.171157 -6.543149 9.253444\n6.171157 6.543149 -9.253444\nSr Ca Ag\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.000000 0.242091 0.242091 Ag\n0.000000 0.757909 0.757909 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Ag"
],
"chemical_system": "Ag-Ca-Sr",
"density": 0.38157164428836043,
"density_atomic": 0.0026763517605962062,
"volume": 1494.5718492209435,
"volume_molar": 225.01305129855047,
"formula_full": "Sr1 Ca1 Ag2",
"formula_reduced": "SrCaAg2",
"formula_anonymous": "ABC2",
"energy": -5.12442851,
"energy_per_atom": -1.2811071275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.12442851,
"band_gap": 0.0045999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.75e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.005000Z",
"spacegroup": 71
},
{
"id": "mp-1097642",
"created_at": "2022-09-04T14:48:04.059873Z",
"structure_string": "Ba2 Ag1 Au1\n1.0\n-6.505122 6.763176 9.565185\n6.505122 -6.763176 9.565185\n6.505122 6.763176 -9.565185\nBa Ag Au\n2 1 1\ndirect\n0.000000 0.255510 0.255510 Ba\n0.000000 0.744490 0.744490 Ba\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-Ba",
"density": 0.5716558078101134,
"density_atomic": 0.00237629574635894,
"volume": 1683.2921601315693,
"volume_molar": 253.4255582129193,
"formula_full": "Ba2 Ag1 Au1",
"formula_reduced": "Ba2AgAu",
"formula_anonymous": "ABC2",
"energy": -6.63025291,
"energy_per_atom": -1.6575632275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.63025291,
"band_gap": 0.1156999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.154000Z",
"spacegroup": 71
},
{
"id": "mp-1216649",
"created_at": "2022-09-04T14:48:04.172798Z",
"structure_string": "Ti1 Sn1 O4\n1.0\n3.350794 -3.362273 0.000000\n3.350794 3.362273 0.000000\n0.000000 0.000000 3.102128\nTi Sn O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.203368 0.203368 0.500000 O\n0.796632 0.796632 0.500000 O\n0.685968 0.314032 0.000000 O\n0.314032 0.685968 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 5.47759791781114,
"density_atomic": 0.08583824679511401,
"volume": 69.89891131305731,
"volume_molar": 7.0156847149664605,
"formula_full": "Ti1 Sn1 O4",
"formula_reduced": "TiSnO4",
"formula_anonymous": "ABC4",
"energy": -48.30132768,
"energy_per_atom": -8.05022128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.55332768,
"band_gap": 1.5783000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23Z",
"spacegroup": 65
},
{
"id": "mp-1235339",
"created_at": "2022-09-04T14:48:04.647943Z",
"structure_string": "Li1 Nb3 O7 F1\n1.0\n-0.000095 3.894651 0.000000\n-10.726186 1.947558 0.000000\n0.000000 0.000000 4.049585\nLi Nb O F\n1 3 7 1\ndirect\n0.718960 0.562943 0.500000 Li\n0.181131 0.638060 0.000000 Nb\n0.819962 0.360254 0.000000 Nb\n0.000290 0.999327 0.000000 Nb\n0.094298 0.811400 0.000000 O\n0.186970 0.626588 0.500000 O\n0.706788 0.586834 0.000000 O\n0.291453 0.417149 0.000000 O\n0.810084 0.379771 0.500000 O\n0.905964 0.188108 0.000000 O\n0.500725 0.998495 0.000000 O\n0.000042 0.999821 0.500000 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Nb",
"O",
"F"
],
"chemical_system": "F-Li-Nb-O",
"density": 4.089804465454318,
"density_atomic": 0.07093470714701676,
"volume": 169.1696559080624,
"volume_molar": 8.489695668325979,
"formula_full": "Li1 Nb3 O7 F1",
"formula_reduced": "LiNb3O7F",
"formula_anonymous": "ABC3D7",
"energy": -104.30988308000002,
"energy_per_atom": -8.692490256666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.03888308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.750000Z",
"spacegroup": 38
},
{
"id": "mp-1098484",
"created_at": "2022-09-04T14:48:04.661702Z",
"structure_string": "Na1 Mg30 B1 O31\n1.0\n8.451065 0.000000 0.000000\n0.000000 8.568928 0.000000\n0.000000 0.000000 8.624865\nNa Mg B O\n1 30 1 31\ndirect\n0.000000 0.998793 0.000000 Na\n0.000000 0.998464 0.500000 Mg\n0.500000 0.997426 0.000000 Mg\n0.000000 0.500643 0.000000 Mg\n0.000000 0.509148 0.500000 Mg\n0.500000 0.501452 0.000000 Mg\n0.500000 0.497617 0.500000 Mg\n0.742102 0.999844 0.758125 Mg\n0.742102 0.999844 0.241875 Mg\n0.257898 0.999844 0.758125 Mg\n0.257898 0.999844 0.241875 Mg\n0.750116 0.499543 0.750956 Mg\n0.750116 0.499543 0.249044 Mg\n0.249884 0.499543 0.750956 Mg\n0.249884 0.499543 0.249044 Mg\n0.000000 0.246773 0.755747 Mg\n0.000000 0.246773 0.244253 Mg\n0.500000 0.247534 0.761976 Mg\n0.500000 0.247534 0.238024 Mg\n0.000000 0.752587 0.751302 Mg\n0.000000 0.752587 0.248698 Mg\n0.500000 0.754051 0.745006 Mg\n0.500000 0.754051 0.254994 Mg\n0.752019 0.248807 0.000000 Mg\n0.751050 0.252139 0.500000 Mg\n0.247981 0.248807 0.000000 Mg\n0.248950 0.252139 0.500000 Mg\n0.750669 0.750818 0.000000 Mg\n0.736053 0.747501 0.500000 Mg\n0.249331 0.750818 0.000000 Mg\n0.263947 0.747501 0.500000 Mg\n0.500000 0.055780 0.500000 B\n0.000000 0.262788 0.000000 O\n0.500000 0.255830 0.000000 O\n0.500000 0.228273 0.500000 O\n0.000000 0.736777 0.000000 O\n0.000000 0.756745 0.500000 O\n0.500000 0.744363 0.000000 O\n0.500000 0.724730 0.500000 O\n0.749821 0.247958 0.747674 O\n0.749821 0.247958 0.252326 O\n0.250179 0.247958 0.747674 O\n0.250179 0.247958 0.252326 O\n0.749606 0.751777 0.746476 O\n0.749606 0.751777 0.253524 O\n0.250394 0.751777 0.746476 O\n0.250394 0.751777 0.253524 O\n0.000000 0.999557 0.729700 O\n0.000000 0.999557 0.270300 O\n0.500000 0.003788 0.764890 O\n0.500000 0.003788 0.235110 O\n0.000000 0.499435 0.744815 O\n0.000000 0.499435 0.255185 O\n0.500000 0.493004 0.747248 O\n0.500000 0.493004 0.252752 O\n0.740473 0.000070 0.000000 O\n0.663642 0.002421 0.500000 O\n0.259527 0.000070 0.000000 O\n0.336358 0.002421 0.500000 O\n0.748736 0.499700 0.000000 O\n0.750601 0.494157 0.500000 O\n0.251264 0.499700 0.000000 O\n0.249399 0.494157 0.500000 O\n",
"nsites": 63,
"nelements": 4,
"elements": [
"Na",
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-Na-O",
"density": 3.347042190691431,
"density_atomic": 0.10086727952080524,
"volume": 624.5831185226464,
"volume_molar": 5.9703610413700625,
"formula_full": "Na1 Mg30 B1 O31",
"formula_reduced": "NaMg30BO31",
"formula_anonymous": "ABC30D31",
"energy": -391.2740508,
"energy_per_atom": -6.210699219047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.9770508,
"band_gap": 2.5040000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.693000Z",
"spacegroup": 25
},
{
"id": "mp-1170",
"created_at": "2022-09-04T14:48:04.669870Z",
"structure_string": "Sn1 S2\n1.0\n1.849960 -3.204225 0.000000\n1.849960 3.204225 0.000000\n0.000000 0.000000 6.977959\nSn S\n1 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.333333 0.666667 0.211787 S\n0.666667 0.333333 0.788213 S\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sn",
"S"
],
"chemical_system": "S-Sn",
"density": 3.67008868138164,
"density_atomic": 0.03626415004692781,
"volume": 82.72632878801336,
"volume_molar": 16.60631988398189,
"formula_full": "Sn1 S2",
"formula_reduced": "SnS2",
"formula_anonymous": "AB2",
"energy": -14.412714219999998,
"energy_per_atom": -4.804238073333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.40671422,
"band_gap": 1.5722999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.087000Z",
"spacegroup": 164
}
]
}