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_magnetic&page=21",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=19",
"results": [
{
"id": "mp-1024073",
"created_at": "2022-09-04T14:46:32.481705Z",
"structure_string": "K8 Sn12 O28\n1.0\n3.198235 0.000000 0.000000\n0.000000 12.941560 0.000000\n0.000000 0.000000 17.113243\nK Sn O\n8 12 28\ndirect\n0.250000 0.442034 0.305556 K\n0.750000 0.557966 0.694444 K\n0.750000 0.942034 0.194444 K\n0.250000 0.057966 0.805556 K\n0.250000 0.894269 0.434056 K\n0.750000 0.105731 0.565944 K\n0.750000 0.394269 0.065944 K\n0.250000 0.605731 0.934056 K\n0.250000 0.111645 0.018819 Sn\n0.750000 0.888355 0.981181 Sn\n0.750000 0.611645 0.481181 Sn\n0.250000 0.388355 0.518819 Sn\n0.250000 0.709786 0.291911 Sn\n0.750000 0.290214 0.708089 Sn\n0.750000 0.209786 0.208089 Sn\n0.250000 0.790214 0.791911 Sn\n0.250000 0.167332 0.375510 Sn\n0.750000 0.832668 0.624490 Sn\n0.750000 0.667332 0.124490 Sn\n0.250000 0.332668 0.875510 Sn\n0.250000 0.572066 0.094986 O\n0.750000 0.427934 0.905014 O\n0.750000 0.072066 0.405014 O\n0.250000 0.927934 0.594986 O\n0.250000 0.761309 0.174047 O\n0.750000 0.238691 0.825953 O\n0.750000 0.261309 0.325953 O\n0.250000 0.738691 0.674047 O\n0.250000 0.303936 0.178277 O\n0.750000 0.696064 0.821723 O\n0.750000 0.803936 0.321723 O\n0.250000 0.196064 0.678277 O\n0.250000 0.112384 0.250924 O\n0.750000 0.887616 0.749076 O\n0.750000 0.612384 0.249076 O\n0.250000 0.387616 0.750924 O\n0.250000 0.630699 0.400387 O\n0.750000 0.369301 0.599613 O\n0.750000 0.130699 0.099613 O\n0.250000 0.869301 0.900387 O\n0.250000 0.242112 0.480888 O\n0.750000 0.757888 0.519112 O\n0.750000 0.742112 0.019112 O\n0.250000 0.257888 0.980888 O\n0.250000 0.553159 0.551384 O\n0.750000 0.446841 0.448616 O\n0.750000 0.053159 0.948616 O\n0.250000 0.946841 0.051384 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"K",
"Sn",
"O"
],
"chemical_system": "K-O-Sn",
"density": 5.123052156596727,
"density_atomic": 0.0677660104403746,
"volume": 708.3196972652514,
"volume_molar": 8.88666858335819,
"formula_full": "K8 Sn12 O28",
"formula_reduced": "K2Sn3O7",
"formula_anonymous": "A2B3C7",
"energy": -295.82935105,
"energy_per_atom": -6.163111480208333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.59335105,
"band_gap": 1.5671000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.930000Z",
"spacegroup": 62
},
{
"id": "mp-1228649",
"created_at": "2022-09-04T14:46:33.544687Z",
"structure_string": "Ba4 La2 Nb10 O30\n1.0\n12.748917 0.000000 0.000000\n0.000000 12.748917 0.000000\n0.000000 0.000000 4.044539\nBa La Nb O\n4 2 10 30\ndirect\n0.668109 0.168109 0.000000 Ba\n0.331891 0.831891 0.000000 Ba\n0.168109 0.331891 0.000000 Ba\n0.831891 0.668109 0.000000 Ba\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 La\n0.576831 0.711991 0.500000 Nb\n0.423169 0.288009 0.500000 Nb\n0.076831 0.788009 0.500000 Nb\n0.923169 0.211991 0.500000 Nb\n0.288009 0.576831 0.500000 Nb\n0.711991 0.423169 0.500000 Nb\n0.211991 0.076831 0.500000 Nb\n0.788009 0.923169 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.575896 0.700236 0.000000 O\n0.424104 0.299764 0.000000 O\n0.075896 0.799764 0.000000 O\n0.924104 0.200236 0.000000 O\n0.299764 0.575896 0.000000 O\n0.700236 0.424104 0.000000 O\n0.200236 0.075896 0.000000 O\n0.799764 0.924104 0.000000 O\n0.630989 0.563311 0.500000 O\n0.369011 0.436689 0.500000 O\n0.130989 0.936689 0.500000 O\n0.869011 0.063311 0.500000 O\n0.436689 0.630989 0.500000 O\n0.563311 0.369011 0.500000 O\n0.063311 0.130989 0.500000 O\n0.936689 0.869011 0.500000 O\n0.778670 0.278670 0.500000 O\n0.221330 0.721330 0.500000 O\n0.278670 0.221330 0.500000 O\n0.721330 0.778670 0.500000 O\n0.841270 0.509115 0.500000 O\n0.158730 0.490885 0.500000 O\n0.341270 0.990885 0.500000 O\n0.658730 0.009115 0.500000 O\n0.490885 0.841270 0.500000 O\n0.509115 0.158730 0.500000 O\n0.009115 0.341270 0.500000 O\n0.990885 0.658730 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"La",
"Nb",
"O"
],
"chemical_system": "Ba-La-Nb-O",
"density": 5.6485539059090035,
"density_atomic": 0.06997488875909066,
"volume": 657.3786799200019,
"volume_molar": 8.606145528480951,
"formula_full": "Ba4 La2 Nb10 O30",
"formula_reduced": "Ba2LaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -416.6554638,
"energy_per_atom": -9.057727473913044,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.0454638000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.282000Z",
"spacegroup": 127
},
{
"id": "mp-757808",
"created_at": "2022-09-04T14:46:32.746369Z",
"structure_string": "Sb2 P8 O24\n1.0\n4.280751 6.140253 0.000000\n-4.280751 6.140253 0.000000\n0.000000 4.825469 9.103810\nSb P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.312218 0.323472 0.689728 P\n0.255178 0.728246 0.472482 P\n0.271754 0.744822 0.027518 P\n0.323472 0.312218 0.189728 P\n0.676528 0.687782 0.810272 P\n0.728246 0.255178 0.972482 P\n0.744822 0.271754 0.527518 P\n0.687782 0.676528 0.310272 P\n0.799909 0.662288 0.155885 O\n0.797374 0.318088 0.069204 O\n0.463665 0.670496 0.344307 O\n0.318088 0.797374 0.569204 O\n0.222568 0.505355 0.570898 O\n0.303763 0.135685 0.668361 O\n0.090675 0.841842 0.409343 O\n0.337712 0.200091 0.344115 O\n0.505355 0.222568 0.070898 O\n0.864315 0.696237 0.831639 O\n0.329504 0.536335 0.155693 O\n0.158158 0.909325 0.090657 O\n0.841842 0.090675 0.909343 O\n0.670496 0.463665 0.844307 O\n0.135685 0.303763 0.168361 O\n0.494645 0.777432 0.929102 O\n0.662288 0.799909 0.655885 O\n0.909325 0.158158 0.590657 O\n0.696237 0.864315 0.331639 O\n0.777432 0.494645 0.429102 O\n0.681912 0.202626 0.430796 O\n0.536335 0.329504 0.655693 O\n0.202626 0.681912 0.930796 O\n0.200091 0.337712 0.844115 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Sb",
"P",
"O"
],
"chemical_system": "O-P-Sb",
"density": 3.0369977959518346,
"density_atomic": 0.07104270732367116,
"volume": 478.58536478763006,
"volume_molar": 8.476789507138399,
"formula_full": "Sb2 P8 O24",
"formula_reduced": "Sb(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -250.48019018,
"energy_per_atom": -7.367064417058823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.99219018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039667,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.003000Z",
"spacegroup": 15
},
{
"id": "mp-568621",
"created_at": "2022-09-04T14:46:32.272937Z",
"structure_string": "Mg16 B2 Rh8\n1.0\n0.000000 6.120153 6.120153\n6.120153 0.000000 6.120153\n6.120153 6.120153 0.000000\nMg B Rh\n16 2 8\ndirect\n0.949379 0.949379 0.550621 Mg\n0.300621 0.699379 0.300621 Mg\n0.699379 0.300621 0.699379 Mg\n0.300621 0.300621 0.699379 Mg\n0.699379 0.300621 0.300621 Mg\n0.699379 0.699379 0.300621 Mg\n0.125000 0.125000 0.625000 Mg\n0.949379 0.550621 0.550621 Mg\n0.550621 0.949379 0.949379 Mg\n0.550621 0.949379 0.550621 Mg\n0.125000 0.625000 0.125000 Mg\n0.550621 0.550621 0.949379 Mg\n0.949379 0.550621 0.949379 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.300621 0.699379 0.699379 Mg\n0.250000 0.250000 0.250000 B\n0.000000 0.000000 0.000000 B\n0.904209 0.904209 0.904209 Rh\n0.904209 0.287374 0.904209 Rh\n0.287374 0.904209 0.904209 Rh\n0.345791 0.345791 0.962626 Rh\n0.962626 0.345791 0.345791 Rh\n0.904209 0.904209 0.287374 Rh\n0.345791 0.962626 0.345791 Rh\n0.345791 0.345791 0.345791 Rh\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Mg",
"B",
"Rh"
],
"chemical_system": "B-Mg-Rh",
"density": 4.468461509078224,
"density_atomic": 0.056709590883202286,
"volume": 458.4762399987857,
"volume_molar": 10.619263278416266,
"formula_full": "Mg16 B2 Rh8",
"formula_reduced": "Mg8BRh4",
"formula_anonymous": "AB4C8",
"energy": -109.20287535,
"energy_per_atom": -4.200110590384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.20287535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003571,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.952000Z",
"spacegroup": 227
},
{
"id": "mp-562550",
"created_at": "2022-09-04T14:46:32.122473Z",
"structure_string": "Ag4 C4 S4 N4\n1.0\n4.221336 0.000000 0.000000\n0.000000 7.172413 0.000000\n0.000000 0.000000 11.406748\nAg C S N\n4 4 4 4\ndirect\n0.500000 0.319782 0.653093 Ag\n0.000000 0.819782 0.846907 Ag\n0.500000 0.680218 0.346907 Ag\n0.000000 0.180218 0.153093 Ag\n0.000000 0.339800 0.878186 C\n0.000000 0.660200 0.121814 C\n0.500000 0.160200 0.378186 C\n0.500000 0.839800 0.621814 C\n0.000000 0.458643 0.753749 S\n0.500000 0.041357 0.253749 S\n0.500000 0.958643 0.746251 S\n0.000000 0.541357 0.246251 S\n0.000000 0.253359 0.965942 N\n0.500000 0.246641 0.465942 N\n0.500000 0.753359 0.534058 N\n0.000000 0.746641 0.034058 N\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ag",
"C",
"S",
"N"
],
"chemical_system": "Ag-C-N-S",
"density": 3.191617649846176,
"density_atomic": 0.04632793312254663,
"volume": 345.3639936337502,
"volume_molar": 12.998941144363673,
"formula_full": "Ag4 C4 S4 N4",
"formula_reduced": "AgCSN",
"formula_anonymous": "ABCD",
"energy": -97.89627303,
"energy_per_atom": -6.118517064375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.44027303,
"band_gap": 2.2797,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008397,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.527000Z",
"spacegroup": 58
},
{
"id": "mp-13200",
"created_at": "2022-09-04T14:46:34.196292Z",
"structure_string": "Lu2 Cu2 Sn2\n1.0\n2.246646 -3.891305 0.000000\n2.246646 3.891305 0.000000\n0.000000 0.000000 7.121575\nLu Cu Sn\n2 2 2\ndirect\n0.000000 0.000000 0.497513 Lu\n0.000000 0.000000 0.997513 Lu\n0.333333 0.666667 0.325900 Cu\n0.666667 0.333333 0.825900 Cu\n0.666667 0.333333 0.229147 Sn\n0.333333 0.666667 0.729147 Sn\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Lu",
"Cu",
"Sn"
],
"chemical_system": "Cu-Lu-Sn",
"density": 9.527578585551499,
"density_atomic": 0.04818537946659165,
"volume": 124.51909824970825,
"volume_molar": 12.497858949466877,
"formula_full": "Lu2 Cu2 Sn2",
"formula_reduced": "LuCuSn",
"formula_anonymous": "ABC",
"energy": -28.63612066,
"energy_per_atom": -4.772686776666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.63612066,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.777000Z",
"spacegroup": 186
},
{
"id": "mp-11539",
"created_at": "2022-09-04T14:46:32.512835Z",
"structure_string": "Sm1 Al3 Pd2\n1.0\n2.729193 -4.727100 0.000000\n2.729193 4.727100 0.000000\n0.000000 0.000000 4.225445\nSm Al Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Sm",
"density": 6.764598296647755,
"density_atomic": 0.055032566005066015,
"volume": 109.02635358575995,
"volume_molar": 10.942867464049618,
"formula_full": "Sm1 Al3 Pd2",
"formula_reduced": "SmAl3Pd2",
"formula_anonymous": "AB2C3",
"energy": -31.45665925,
"energy_per_atom": -5.242776541666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.45665925,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004589,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.818000Z",
"spacegroup": 191
},
{
"id": "mp-989524",
"created_at": "2022-09-04T14:46:33.466443Z",
"structure_string": "La2 W2 N6\n1.0\n4.936806 -2.856256 0.000000\n4.936806 2.856256 0.000000\n3.284281 0.000000 4.663020\nLa W N\n2 2 6\ndirect\n0.535070 0.535070 0.535070 La\n0.035070 0.035070 0.035070 La\n0.784390 0.784390 0.784390 W\n0.284390 0.284390 0.284390 W\n0.999390 0.107330 0.555530 N\n0.607330 0.499390 0.055530 N\n0.055530 0.607330 0.499390 N\n0.499390 0.055530 0.607330 N\n0.555530 0.999390 0.107330 N\n0.107330 0.555530 0.999390 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"W",
"N"
],
"chemical_system": "La-N-W",
"density": 9.211968985744258,
"density_atomic": 0.07604305133304877,
"volume": 131.5044547095119,
"volume_molar": 7.919383368277255,
"formula_full": "La2 W2 N6",
"formula_reduced": "LaWN3",
"formula_anonymous": "ABC3",
"energy": -98.0309992,
"energy_per_atom": -9.80309992,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.8649992,
"band_gap": 1.2096,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.641000Z",
"spacegroup": 161
},
{
"id": "mp-1181068",
"created_at": "2022-09-04T14:46:34.579119Z",
"structure_string": "In1 Cu3 Pb1 Se4\n1.0\n6.190136 0.000005 0.000002\n0.000005 6.190579 -0.000005\n0.000002 -0.000005 6.190956\nIn Cu Pb Se\n1 3 1 4\ndirect\n0.999999 0.000001 0.000000 In\n0.000000 0.499999 0.000000 Cu\n0.000000 0.999999 0.500000 Cu\n0.500001 0.000001 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.239253 0.239259 0.239244 Se\n0.760746 0.760741 0.239245 Se\n0.239254 0.760741 0.760755 Se\n0.760747 0.239259 0.760755 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"In",
"Cu",
"Pb",
"Se"
],
"chemical_system": "Cu-In-Pb-Se",
"density": 5.7989629644803085,
"density_atomic": 0.0379361567485855,
"volume": 237.24068992137896,
"volume_molar": 15.874409207845083,
"formula_full": "In1 Cu3 Pb1 Se4",
"formula_reduced": "InCu3PbSe4",
"formula_anonymous": "ABC3D4",
"energy": -35.55602002,
"energy_per_atom": -3.950668891111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.66802002,
"band_gap": 0.9191000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.233000Z",
"spacegroup": 215
},
{
"id": "mp-2296",
"created_at": "2022-09-04T14:46:33.630244Z",
"structure_string": "Ni12 P4\n1.0\n-4.466432 4.466432 2.187817\n4.466432 -4.466432 2.187817\n4.466432 4.466432 -2.187817\nNi P\n12 4\ndirect\n0.352899 0.319337 0.190630 Ni\n0.128706 0.162269 0.809370 Ni\n0.837731 0.647101 0.966437 Ni\n0.680663 0.871294 0.033563 Ni\n0.007114 0.342416 0.394648 Ni\n0.947768 0.612466 0.605352 Ni\n0.387534 0.992886 0.335302 Ni\n0.657584 0.052232 0.664698 Ni\n0.971242 0.920560 0.391576 Ni\n0.528984 0.579666 0.608424 Ni\n0.420334 0.028758 0.949318 Ni\n0.079440 0.471016 0.050682 Ni\n0.527513 0.767131 0.330774 P\n0.436357 0.196739 0.669226 P\n0.803261 0.472487 0.239618 P\n0.232869 0.563643 0.760382 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Ni",
"P"
],
"chemical_system": "Ni-P",
"density": 7.877713774420393,
"density_atomic": 0.09164896102388033,
"volume": 174.57917494373987,
"volume_molar": 6.570877282974166,
"formula_full": "Ni12 P4",
"formula_reduced": "Ni3P",
"formula_anonymous": "AB3",
"energy": -98.06531306,
"energy_per_atom": -6.12908206625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.06531306,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0731924,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.851000Z",
"spacegroup": 82
},
{
"id": "mp-733862",
"created_at": "2022-09-04T14:46:32.371155Z",
"structure_string": "K4 Ca4 P12 H24 O48\n1.0\n12.066935 0.000000 0.000000\n0.000000 7.357233 0.000000\n0.000000 4.590386 12.204539\nK Ca P H O\n4 4 12 24 48\ndirect\n0.592080 0.773813 0.596435 K\n0.907920 0.773813 0.096435 K\n0.407920 0.226187 0.403565 K\n0.092080 0.226187 0.903565 K\n0.788726 0.124919 0.797907 Ca\n0.711274 0.124919 0.297907 Ca\n0.211274 0.875081 0.202093 Ca\n0.288726 0.875081 0.702093 Ca\n0.677987 0.307038 0.520918 P\n0.822013 0.307038 0.020918 P\n0.322013 0.692962 0.479082 P\n0.177987 0.692962 0.979082 P\n0.490248 0.780809 0.312669 P\n0.009752 0.780809 0.812669 P\n0.509752 0.219191 0.687331 P\n0.990248 0.219191 0.187331 P\n0.711655 0.613871 0.312862 P\n0.788345 0.613871 0.812862 P\n0.288345 0.386129 0.687138 P\n0.211655 0.386129 0.187138 P\n0.534940 0.780651 0.810058 H\n0.965060 0.780651 0.310058 H\n0.465060 0.219349 0.189942 H\n0.034940 0.219349 0.689942 H\n0.981561 0.429187 0.646747 H\n0.518439 0.429187 0.146747 H\n0.018439 0.570813 0.353253 H\n0.481561 0.570813 0.853253 H\n0.296722 0.999577 0.962768 H\n0.203278 0.999577 0.462768 H\n0.703278 0.000423 0.037232 H\n0.796722 0.000423 0.537232 H\n0.845701 0.816150 0.519612 H\n0.654299 0.816150 0.019612 H\n0.154299 0.183850 0.480388 H\n0.345701 0.183850 0.980388 H\n0.032369 0.753056 0.611649 H\n0.467631 0.753056 0.111649 H\n0.967631 0.246944 0.388351 H\n0.532369 0.246944 0.888351 H\n0.462972 0.750488 0.992204 H\n0.037028 0.750488 0.492204 H\n0.537028 0.249512 0.007796 H\n0.962972 0.249512 0.507796 H\n0.766942 0.199652 0.599400 O\n0.733058 0.199652 0.099400 O\n0.233058 0.800348 0.400600 O\n0.266942 0.800348 0.900600 O\n0.872937 0.208543 0.948990 O\n0.627063 0.208543 0.448990 O\n0.127063 0.791457 0.051010 O\n0.372937 0.791457 0.551010 O\n0.581251 0.372800 0.587728 O\n0.918749 0.372800 0.087728 O\n0.418749 0.627200 0.412272 O\n0.081251 0.627200 0.912272 O\n0.081496 0.854836 0.712348 O\n0.418504 0.854836 0.212348 O\n0.918504 0.145164 0.287652 O\n0.581496 0.145164 0.787652 O\n0.453263 0.078584 0.644340 O\n0.046737 0.078584 0.144340 O\n0.546737 0.921416 0.355660 O\n0.953263 0.921416 0.855660 O\n0.922492 0.629812 0.794042 O\n0.577508 0.629812 0.294042 O\n0.077508 0.370188 0.205958 O\n0.422492 0.370188 0.705958 O\n0.248078 0.527757 0.737774 O\n0.251922 0.527757 0.237774 O\n0.751922 0.472243 0.262226 O\n0.748078 0.472243 0.762226 O\n0.737373 0.811590 0.779204 O\n0.762627 0.811590 0.279204 O\n0.262627 0.188410 0.220796 O\n0.237373 0.188410 0.720796 O\n0.278942 0.478750 0.553046 O\n0.221058 0.478750 0.053046 O\n0.721058 0.521250 0.446954 O\n0.778942 0.521250 0.946954 O\n0.971826 0.295314 0.699106 O\n0.528174 0.295314 0.199106 O\n0.028174 0.704686 0.300894 O\n0.471826 0.704686 0.800894 O\n0.288024 0.083456 0.006860 O\n0.211976 0.083456 0.506860 O\n0.711976 0.916544 0.993140 O\n0.788024 0.916544 0.493140 O\n0.994746 0.700205 0.560409 O\n0.505254 0.700205 0.060409 O\n0.005254 0.299795 0.439591 O\n0.494746 0.299795 0.939591 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"K",
"Ca",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-K-O-P",
"density": 2.2690283922424395,
"density_atomic": 0.08490924208327075,
"volume": 1083.509848195033,
"volume_molar": 7.092444370300784,
"formula_full": "K4 Ca4 P12 H24 O48",
"formula_reduced": "KCaP3(HO2)6",
"formula_anonymous": "ABC3D6E12",
"energy": -601.75672141,
"energy_per_atom": -6.5408339283695645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.78072141,
"band_gap": 5.4434,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.017000Z",
"spacegroup": 14
},
{
"id": "mp-1214830",
"created_at": "2022-09-04T14:46:33.804841Z",
"structure_string": "B6 H12 C12\n1.0\n5.328927 0.000000 0.000000\n-1.525948 8.994736 0.000000\n-1.429011 -4.064564 10.139219\nB H C\n6 12 12\ndirect\n0.498974 0.036861 0.261820 B\n0.501026 0.963139 0.738180 B\n0.126831 0.327019 0.585680 B\n0.873169 0.672981 0.414320 B\n0.142301 0.340877 0.106792 B\n0.857699 0.659123 0.893208 B\n0.957253 0.263050 0.010413 H\n0.042747 0.736950 0.989587 H\n0.662187 0.057622 0.712706 H\n0.337813 0.942378 0.287294 H\n0.422611 0.067090 0.823262 H\n0.577389 0.932910 0.176738 H\n0.308122 0.393336 0.548598 H\n0.691878 0.606664 0.451402 H\n0.251048 0.242384 0.627196 H\n0.748952 0.757616 0.372804 H\n0.281416 0.407320 0.050069 H\n0.718584 0.592680 0.949931 H\n0.728668 0.130107 0.375639 C\n0.271332 0.869893 0.624361 C\n0.045319 0.443025 0.701534 C\n0.954681 0.556975 0.298466 C\n0.370474 0.134156 0.195114 C\n0.629526 0.865844 0.804886 C\n0.088195 0.784689 0.529748 C\n0.911805 0.215311 0.470252 C\n0.264455 0.222817 0.150100 C\n0.735545 0.777183 0.849900 C\n0.034115 0.459209 0.209189 C\n0.965885 0.540791 0.790811 C\n",
"nsites": 30,
"nelements": 3,
"elements": [
"B",
"H",
"C"
],
"chemical_system": "B-C-H",
"density": 0.7554137279402661,
"density_atomic": 0.06172890299445098,
"volume": 485.99600097699454,
"volume_molar": 9.75578775560186,
"formula_full": "B6 H12 C12",
"formula_reduced": "B(HC)2",
"formula_anonymous": "AB2C2",
"energy": -171.26436436,
"energy_per_atom": -5.708812145333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.26436436,
"band_gap": 0.1823000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.0657219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.790000Z",
"spacegroup": 2
}
]
}