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=is_theoretical&page=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12148",
"results": [
{
"id": "mp-1218920",
"created_at": "2022-09-04T14:41:45.220358Z",
"structure_string": "Sn1 Sb1\n1.0\n3.074971 0.000000 0.000000\n0.000000 3.074971 0.000000\n0.000000 0.000000 6.259245\nSn Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sn",
"Sb"
],
"chemical_system": "Sb-Sn",
"density": 6.746926843444053,
"density_atomic": 0.033792941458546805,
"volume": 59.18395717204328,
"volume_molar": 17.820706041192807,
"formula_full": "Sn1 Sb1",
"formula_reduced": "SnSb",
"formula_anonymous": "AB",
"energy": -8.24461333,
"energy_per_atom": -4.122306665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.05261333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089453,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.704000Z",
"spacegroup": 123
},
{
"id": "mp-769560",
"created_at": "2022-09-04T14:41:35.234830Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n1.725100 -5.677400 -0.024039\n-5.246275 -1.527473 2.545575\n-3.567463 -1.079225 -7.734248\nLi Ti V O\n4 2 6 16\ndirect\n0.749383 0.749496 0.749662 Li\n0.249656 0.250248 0.249458 Li\n0.250549 0.751224 0.748797 Li\n0.749552 0.248107 0.251424 Li\n0.000478 0.996705 0.000247 Ti\n0.499125 0.498676 0.500283 Ti\n0.999757 0.501508 0.499311 V\n0.250672 0.749736 0.249676 V\n0.250568 0.250145 0.751461 V\n0.500852 0.003402 0.999512 V\n0.750785 0.249254 0.749063 V\n0.750517 0.749460 0.251435 V\n0.001086 0.515347 0.268194 O\n0.499473 0.015179 0.768254 O\n0.001077 0.483962 0.730353 O\n0.500070 0.984364 0.230517 O\n0.498244 0.513613 0.270965 O\n0.997328 0.013480 0.770940 O\n0.503871 0.485293 0.729385 O\n0.002237 0.985636 0.229660 O\n0.254392 0.788175 0.006873 O\n0.755851 0.288055 0.506194 O\n0.748679 0.784769 0.011575 O\n0.249880 0.284294 0.511458 O\n0.248561 0.216842 0.990695 O\n0.748663 0.717222 0.490371 O\n0.744258 0.212875 0.991860 O\n0.244427 0.712944 0.492427 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.7053932319132614,
"density_atomic": 0.091193852415653,
"volume": 307.0382406083541,
"volume_molar": 6.603669655879488,
"formula_full": "Li4 Ti2 V6 O16",
"formula_reduced": "Li2TiV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -231.63389813,
"energy_per_atom": -8.272639218928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.44189813,
"band_gap": 0.4448000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.49e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.649000Z",
"spacegroup": 12
},
{
"id": "mp-861893",
"created_at": "2022-09-04T14:41:35.237004Z",
"structure_string": "Li2 La1 Pb1\n1.0\n0.000000 3.566604 3.566604\n3.566604 0.000000 3.566604\n3.566604 3.566604 0.000000\nLi La Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"La",
"Pb"
],
"chemical_system": "La-Li-Pb",
"density": 6.58782129189273,
"density_atomic": 0.044082408907413516,
"volume": 90.73914287218783,
"volume_molar": 13.661097270451647,
"formula_full": "Li2 La1 Pb1",
"formula_reduced": "Li2LaPb",
"formula_anonymous": "ABC2",
"energy": -13.98260579,
"energy_per_atom": -3.4956514475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.98260579,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.440000Z",
"spacegroup": 225
},
{
"id": "mp-1176950",
"created_at": "2022-09-04T14:41:35.257374Z",
"structure_string": "Li8 Mn7 Cu1 P12 O48\n1.0\n8.537446 0.000000 0.000000\n0.190845 8.811009 0.000000\n0.015836 0.050174 11.960995\nLi Mn Cu P O\n8 7 1 12 48\ndirect\n0.217146 0.720570 0.181651 Li\n0.215105 0.775632 0.818587 Li\n0.285798 0.224052 0.317390 Li\n0.282102 0.280427 0.680937 Li\n0.716316 0.718962 0.319691 Li\n0.713784 0.773732 0.683533 Li\n0.785230 0.224606 0.181534 Li\n0.784147 0.279970 0.815642 Li\n0.247865 0.962044 0.612312 Mn\n0.249947 0.533441 0.385353 Mn\n0.252278 0.037186 0.112038 Mn\n0.250522 0.465686 0.884996 Mn\n0.749129 0.534610 0.115320 Mn\n0.748313 0.963525 0.887779 Mn\n0.752170 0.037289 0.387046 Mn\n0.753693 0.465606 0.613210 Cu\n0.105955 0.393539 0.145051 P\n0.104940 0.103046 0.850683 P\n0.394637 0.606135 0.644811 P\n0.395116 0.896421 0.350956 P\n0.605317 0.105433 0.647169 P\n0.606192 0.393559 0.355615 P\n0.894316 0.607523 0.855721 P\n0.895184 0.896635 0.149215 P\n0.033967 0.244749 0.499966 P\n0.465986 0.755355 0.999803 P\n0.534376 0.245053 0.999490 P\n0.965668 0.751453 0.500247 P\n0.059485 0.643666 0.425317 O\n0.059509 0.860375 0.574227 O\n0.077503 0.899991 0.157843 O\n0.075596 0.607036 0.842915 O\n0.141934 0.153472 0.585054 O\n0.142828 0.325544 0.418602 O\n0.154330 0.437716 0.027250 O\n0.153779 0.057384 0.970546 O\n0.162226 0.229420 0.176752 O\n0.155326 0.261024 0.816656 O\n0.176845 0.511372 0.226003 O\n0.178851 0.978920 0.772322 O\n0.321293 0.020602 0.272476 O\n0.321506 0.488270 0.725836 O\n0.336029 0.769950 0.676517 O\n0.344302 0.738578 0.317374 O\n0.345140 0.562183 0.527326 O\n0.346035 0.941473 0.470972 O\n0.358707 0.844934 0.085529 O\n0.357959 0.673937 0.919241 O\n0.422521 0.100914 0.656346 O\n0.424773 0.393875 0.341105 O\n0.440378 0.137584 0.075329 O\n0.439296 0.353450 0.924833 O\n0.560082 0.646289 0.074656 O\n0.560662 0.863209 0.924556 O\n0.574054 0.609738 0.658295 O\n0.577451 0.899652 0.342368 O\n0.643026 0.326718 0.079803 O\n0.641905 0.155799 0.913722 O\n0.654210 0.059899 0.527937 O\n0.648086 0.440267 0.472915 O\n0.662206 0.229405 0.323009 O\n0.654990 0.265319 0.680809 O\n0.677456 0.510801 0.273009 O\n0.679344 0.982171 0.726623 O\n0.821423 0.020775 0.227428 O\n0.820003 0.489050 0.778194 O\n0.844386 0.738854 0.183905 O\n0.838923 0.772163 0.823389 O\n0.848305 0.566584 0.974823 O\n0.846318 0.942081 0.029184 O\n0.858462 0.668002 0.583608 O\n0.856213 0.842531 0.416940 O\n0.922579 0.099632 0.841916 O\n0.924868 0.393820 0.157659 O\n0.939262 0.138664 0.424005 O\n0.944441 0.350663 0.579131 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-Mn-O-P",
"density": 3.0328026179507583,
"density_atomic": 0.08446808899871182,
"volume": 899.7480693704227,
"volume_molar": 7.129486213535435,
"formula_full": "Li8 Mn7 Cu1 P12 O48",
"formula_reduced": "Li8Mn7Cu(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -569.83690588,
"energy_per_atom": -7.497854024736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.18490588,
"band_gap": 0.0945,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.9997631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.696000Z",
"spacegroup": 1
},
{
"id": "mp-1225004",
"created_at": "2022-09-04T14:41:35.263060Z",
"structure_string": "Fe2 Co2 S8\n1.0\n5.463265 0.000000 0.000000\n0.000000 5.441954 0.000000\n0.000000 0.019253 5.462084\nFe Co S\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.618270 0.887420 0.881350 S\n0.118270 0.112580 0.618650 S\n0.387014 0.618613 0.388300 S\n0.887014 0.381387 0.111700 S\n0.381730 0.112580 0.118650 S\n0.881730 0.887420 0.381350 S\n0.612986 0.381387 0.611700 S\n0.112986 0.618613 0.888300 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"Co",
"S"
],
"chemical_system": "Co-Fe-S",
"density": 4.970363097752922,
"density_atomic": 0.07389511647744507,
"volume": 162.39232810009506,
"volume_molar": 8.149578818023965,
"formula_full": "Fe2 Co2 S8",
"formula_reduced": "FeCoS4",
"formula_anonymous": "ABC4",
"energy": -73.32335833,
"energy_per_atom": -6.110279860833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.29935833,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9712352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.095000Z",
"spacegroup": 14
},
{
"id": "mp-1224445",
"created_at": "2022-09-04T14:41:35.267844Z",
"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n-3.601065 3.617837 5.068995\n3.601065 -3.617837 5.068995\n3.601065 3.617837 -5.068995\nHf Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.500000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.628951 0.878951 0.750000 Cu\n0.371049 0.121049 0.250000 Cu\n0.237222 0.740135 0.497087 S\n0.743048 0.740135 0.002913 S\n0.749034 0.728613 0.479580 S\n0.749034 0.269454 0.020420 S\n0.762778 0.259865 0.502913 S\n0.256952 0.259865 0.997087 S\n0.250966 0.271387 0.520420 S\n0.250966 0.730546 0.979580 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.309214103018725,
"density_atomic": 0.05299882300683229,
"volume": 264.1568096369839,
"volume_molar": 11.362782073903155,
"formula_full": "Hf2 Cr2 Cu2 S8",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -98.54602451,
"energy_per_atom": -7.039001750714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.52202451,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9996298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.637000Z",
"spacegroup": 74
},
{
"id": "mp-780303",
"created_at": "2022-09-04T14:41:35.257572Z",
"structure_string": "Li4 Fe3 Sb1 O8\n1.0\n3.056264 5.234087 0.000000\n-3.056264 5.234087 0.000000\n0.000000 3.423471 5.049990\nLi Fe Sb O\n4 3 1 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Sb\n0.267272 0.267272 0.749587 O\n0.754104 0.238323 0.272727 O\n0.769068 0.769068 0.728306 O\n0.732728 0.732728 0.250413 O\n0.238323 0.754104 0.272727 O\n0.245896 0.761677 0.727273 O\n0.230932 0.230932 0.271694 O\n0.761677 0.245896 0.727273 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb",
"density": 4.574142440047263,
"density_atomic": 0.09903020221725382,
"volume": 161.5668719417434,
"volume_molar": 6.081115281162957,
"formula_full": "Li4 Fe3 Sb1 O8",
"formula_reduced": "Li4Fe3SbO8",
"formula_anonymous": "AB3C4D8",
"energy": -107.95218674,
"energy_per_atom": -6.74701167125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.68818674,
"band_gap": 0.8274999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0001632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.565000Z",
"spacegroup": 12
},
{
"id": "mp-560131",
"created_at": "2022-09-04T14:41:35.260418Z",
"structure_string": "Si8 O16\n1.0\n-6.479032 6.479032 2.567979\n6.479032 -6.479032 2.567979\n6.479032 6.479032 -2.567979\nSi O\n8 16\ndirect\n0.928721 0.928721 0.399620 Si\n0.470899 0.071279 0.000000 Si\n0.500000 0.654390 0.154390 Si\n0.529101 0.529101 0.600380 Si\n0.345610 0.500000 0.845610 Si\n0.654390 0.500000 0.154390 Si\n0.500000 0.345610 0.845610 Si\n0.071279 0.470899 0.000000 Si\n0.253380 0.253380 0.841128 O\n0.087972 0.385696 0.852641 O\n0.252359 0.252359 0.467820 O\n0.412251 0.412251 0.158872 O\n0.215461 0.747641 0.000000 O\n0.235331 0.533055 0.147359 O\n0.533055 0.235331 0.147359 O\n0.784539 0.784539 0.532180 O\n0.466945 0.614304 0.702276 O\n0.912028 0.764669 0.297724 O\n0.587749 0.746620 0.000000 O\n0.746620 0.587749 0.000000 O\n0.747641 0.215461 0.000000 O\n0.764669 0.912028 0.297724 O\n0.614304 0.466945 0.702276 O\n0.385696 0.087972 0.852641 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.8510936083004257,
"density_atomic": 0.05565952972560464,
"volume": 431.1930071690753,
"volume_molar": 10.819604099582753,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -198.77977993,
"energy_per_atom": -8.282490830416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.78777993,
"band_gap": 5.685499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.183000Z",
"spacegroup": 121
},
{
"id": "mp-1097183",
"created_at": "2022-09-04T14:41:35.270972Z",
"structure_string": "Li1 Pb1 Au2\n1.0\n-5.281349 5.997587 8.481456\n5.281349 -5.997587 8.481456\n5.281349 5.997587 -8.481456\nLi Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Pb\n0.000000 0.238679 0.238679 Au\n0.000000 0.761321 0.761321 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Pb",
"Au"
],
"chemical_system": "Au-Li-Pb",
"density": 0.9396233524684197,
"density_atomic": 0.0037222724916502795,
"volume": 1074.6123527959635,
"volume_molar": 161.7866712743018,
"formula_full": "Li1 Pb1 Au2",
"formula_reduced": "LiPbAu2",
"formula_anonymous": "ABC2",
"energy": -8.65487493,
"energy_per_atom": -2.1637187325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.65487493,
"band_gap": 0.0362,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.508000Z",
"spacegroup": 71
},
{
"id": "mp-764354",
"created_at": "2022-09-04T14:41:35.315051Z",
"structure_string": "Li4 Mn4 F20\n1.0\n5.472968 0.000000 0.000000\n0.000000 5.472968 0.000000\n0.000000 0.000000 11.492108\nLi Mn F\n4 4 20\ndirect\n0.053905 0.315434 0.846430 Li\n0.315434 0.946095 0.596430 Li\n0.684566 0.053905 0.096430 Li\n0.946095 0.684566 0.346430 Li\n0.184709 0.480714 0.117136 Mn\n0.480714 0.815291 0.867136 Mn\n0.519286 0.184709 0.367136 Mn\n0.815291 0.519286 0.617136 Mn\n0.002180 0.728678 0.180915 F\n0.018757 0.769478 0.647964 F\n0.011458 0.515956 0.985308 F\n0.282481 0.429888 0.286288 F\n0.271322 0.002180 0.430915 F\n0.230522 0.018757 0.897964 F\n0.279410 0.583743 0.811488 F\n0.484044 0.011458 0.235308 F\n0.583743 0.720590 0.561488 F\n0.429888 0.717519 0.036288 F\n0.570112 0.282481 0.536288 F\n0.416257 0.279410 0.061488 F\n0.515956 0.988542 0.735308 F\n0.720590 0.416257 0.311488 F\n0.769478 0.981243 0.397964 F\n0.728678 0.997820 0.930915 F\n0.717519 0.570112 0.786288 F\n0.988542 0.484044 0.485308 F\n0.981243 0.230522 0.147964 F\n0.997820 0.271322 0.680915 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.026958078219434,
"density_atomic": 0.0813415633082841,
"volume": 344.22746331884656,
"volume_molar": 7.403522277013681,
"formula_full": "Li4 Mn4 F20",
"formula_reduced": "LiMnF5",
"formula_anonymous": "ABC5",
"energy": -155.53001987000002,
"energy_per_atom": -5.554643566785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.61801987,
"band_gap": 1.652,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.998839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.692000Z",
"spacegroup": 76
},
{
"id": "mp-1518286",
"created_at": "2022-09-04T14:41:35.317073Z",
"structure_string": "Sr1 Eu1 Dy1 Co1 O6\n1.0\n0.000000 -4.028906 -4.028906\n4.028906 0.000000 -4.028906\n4.028906 -4.028906 0.000000\nSr Eu Dy Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Dy\n-0.000000 0.000000 0.000000 Co\n0.769606 0.230394 0.230394 O\n0.230394 0.769606 0.769606 O\n0.769606 0.230394 0.769606 O\n0.230394 0.769606 0.230394 O\n0.769606 0.769606 0.230394 O\n0.230394 0.230394 0.769606 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"Dy",
"Co",
"O"
],
"chemical_system": "Co-Dy-Eu-O-Sr",
"density": 7.071694528624317,
"density_atomic": 0.07645547659894109,
"volume": 130.79507766927583,
"volume_molar": 7.876663684395118,
"formula_full": "Sr1 Eu1 Dy1 Co1 O6",
"formula_reduced": "SrEuDyCoO6",
"formula_anonymous": "ABCDE6",
"energy": -79.63147278000001,
"energy_per_atom": -7.963147278000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.87147278,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.608000Z",
"spacegroup": 216
},
{
"id": "mp-1224600",
"created_at": "2022-09-04T14:41:36.779437Z",
"structure_string": "K10 Mn4 Sn4 S17\n1.0\n7.225609 -7.164465 0.000000\n7.225609 7.164465 0.000000\n0.121770 0.000000 10.174683\nK Mn Sn S\n10 4 4 17\ndirect\n0.000487 0.000487 0.499227 K\n0.499227 0.000487 0.000487 K\n0.000487 0.499227 0.000487 K\n0.498336 0.955699 0.498336 K\n0.498336 0.498336 0.955699 K\n0.955699 0.498336 0.498336 K\n0.656141 0.329983 0.329983 K\n0.329983 0.656141 0.329983 K\n0.329983 0.329983 0.656141 K\n0.670673 0.670673 0.670673 K\n0.863865 0.136480 0.136480 Mn\n0.136480 0.863865 0.136480 Mn\n0.136480 0.136480 0.863865 Mn\n0.864104 0.864104 0.864104 Mn\n0.224227 0.224227 0.224227 Sn\n0.224736 0.775179 0.775179 Sn\n0.775179 0.775179 0.224736 Sn\n0.775179 0.224736 0.775179 Sn\n0.999207 0.999207 0.999207 S\n0.357129 0.357129 0.357129 S\n0.367243 0.643766 0.643766 S\n0.643766 0.643766 0.367243 S\n0.643766 0.367243 0.643766 S\n0.274045 0.993465 0.274045 S\n0.274045 0.274045 0.993465 S\n0.993465 0.274045 0.274045 S\n0.274313 0.004714 0.723856 S\n0.274313 0.723856 0.004714 S\n0.996147 0.724808 0.724808 S\n0.723856 0.004714 0.274313 S\n0.724808 0.724808 0.996147 S\n0.004714 0.723856 0.274313 S\n0.724808 0.996147 0.724808 S\n0.723856 0.274313 0.004714 S\n0.004714 0.274313 0.723856 S\n",
"nsites": 35,
"nelements": 4,
"elements": [
"K",
"Mn",
"Sn",
"S"
],
"chemical_system": "K-Mn-S-Sn",
"density": 2.570447776909869,
"density_atomic": 0.03322453711889357,
"volume": 1053.4383029853195,
"volume_molar": 18.12558212158035,
"formula_full": "K10 Mn4 Sn4 S17",
"formula_reduced": "K10Mn4Sn4S17",
"formula_anonymous": "A4B4C10D17",
"energy": -173.74929271,
"energy_per_atom": -4.964265505999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.19829271,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.926000Z",
"spacegroup": 160
}
]
}