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=42",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=40",
"results": [
{
"id": "mp-1028264",
"created_at": "2022-09-04T14:46:14.079257Z",
"structure_string": "Ba1 Mg14 Al1\n1.0\n6.631503 0.025944 0.000000\n-3.293284 5.704134 0.000000\n0.000000 0.000000 10.469713\nBa Mg Al\n1 14 1\ndirect\n0.157515 0.828757 0.125000 Ba\n0.161352 0.330675 0.625000 Mg\n0.168106 0.834053 0.625000 Mg\n0.651571 0.335891 0.125000 Mg\n0.666872 0.328382 0.625000 Mg\n0.651571 0.815679 0.125000 Mg\n0.666872 0.838488 0.625000 Mg\n0.337934 0.180041 0.386092 Mg\n0.337934 0.180041 0.863908 Mg\n0.337934 0.657893 0.386092 Mg\n0.337934 0.657893 0.863908 Mg\n0.839857 0.169929 0.362510 Mg\n0.839857 0.169929 0.887490 Mg\n0.820032 0.660016 0.391479 Mg\n0.820032 0.660016 0.858521 Mg\n0.204628 0.352314 0.125000 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"Al"
],
"chemical_system": "Al-Ba-Mg",
"density": 2.1108703394040136,
"density_atomic": 0.04030915258397928,
"volume": 396.9321847356111,
"volume_molar": 14.939884304076084,
"formula_full": "Ba1 Mg14 Al1",
"formula_reduced": "BaMg14Al",
"formula_anonymous": "ABC14",
"energy": -27.08213343,
"energy_per_atom": -1.692633339375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.08213343,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.964000Z",
"spacegroup": 38
},
{
"id": "mp-1246310",
"created_at": "2022-09-04T14:46:14.030383Z",
"structure_string": "In16 Se12 N8\n1.0\n6.605075 0.000000 0.000000\n0.000000 11.922757 0.000000\n0.000000 0.000000 11.009351\nIn Se N\n16 12 8\ndirect\n0.767080 0.250000 0.950106 In\n0.267080 0.250000 0.549894 In\n0.232920 0.750000 0.049894 In\n0.732920 0.750000 0.450106 In\n0.884112 0.250000 0.378890 In\n0.384112 0.250000 0.121110 In\n0.115888 0.750000 0.621110 In\n0.615888 0.750000 0.878890 In\n0.637243 0.529603 0.113445 In\n0.137243 0.970397 0.386555 In\n0.362757 0.029603 0.886555 In\n0.862757 0.470397 0.613445 In\n0.362757 0.470397 0.886555 In\n0.862757 0.029603 0.613445 In\n0.637243 0.970397 0.113445 In\n0.137243 0.529603 0.386555 In\n0.999351 0.250000 0.150256 Se\n0.499351 0.250000 0.349744 Se\n0.000649 0.750000 0.849744 Se\n0.500649 0.750000 0.650256 Se\n0.531393 0.567190 0.345154 Se\n0.031393 0.932810 0.154846 Se\n0.468607 0.067190 0.654846 Se\n0.968607 0.432810 0.845154 Se\n0.468607 0.432810 0.654846 Se\n0.968607 0.067190 0.845154 Se\n0.531393 0.932810 0.345154 Se\n0.031393 0.567190 0.154846 Se\n0.458946 0.623506 0.980926 N\n0.958946 0.876494 0.519074 N\n0.541054 0.123506 0.019074 N\n0.041054 0.376494 0.480926 N\n0.541054 0.376494 0.019074 N\n0.041054 0.123506 0.480926 N\n0.458946 0.876494 0.980926 N\n0.958946 0.623506 0.519074 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"In",
"Se",
"N"
],
"chemical_system": "In-N-Se",
"density": 5.547926457307654,
"density_atomic": 0.0415227718104492,
"volume": 866.9941439444225,
"volume_molar": 14.503224369247262,
"formula_full": "In16 Se12 N8",
"formula_reduced": "In4Se3N2",
"formula_anonymous": "A2B3C4",
"energy": -165.65647432999998,
"energy_per_atom": -4.6015687313888884,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.10447433,
"band_gap": 0.0452999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.241000Z",
"spacegroup": 62
},
{
"id": "mp-25431",
"created_at": "2022-09-04T14:46:14.033973Z",
"structure_string": "P4 W4 O16\n1.0\n5.107523 0.000000 0.000000\n0.000000 5.993025 0.000000\n0.000000 0.000000 10.204802\nP W O\n4 4 16\ndirect\n0.131032 0.750000 0.086328 P\n0.368968 0.750000 0.586328 P\n0.868968 0.250000 0.913672 P\n0.631032 0.250000 0.413672 P\n0.564346 0.750000 0.271613 W\n0.935654 0.750000 0.771613 W\n0.435654 0.250000 0.728387 W\n0.064346 0.250000 0.228387 W\n0.161388 0.250000 0.885741 O\n0.776600 0.452728 0.342235 O\n0.276600 0.547272 0.157765 O\n0.223400 0.952728 0.657765 O\n0.723400 0.047272 0.842235 O\n0.223400 0.547272 0.657765 O\n0.723400 0.452728 0.842235 O\n0.776600 0.047272 0.342235 O\n0.838612 0.750000 0.114259 O\n0.338612 0.250000 0.385741 O\n0.276600 0.952728 0.157765 O\n0.661388 0.750000 0.614259 O\n0.312707 0.750000 0.440229 O\n0.812707 0.250000 0.059771 O\n0.687293 0.250000 0.559771 O\n0.187293 0.750000 0.940229 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"P",
"W",
"O"
],
"chemical_system": "O-P-W",
"density": 5.928687422732665,
"density_atomic": 0.07683343305229304,
"volume": 312.36401975772105,
"volume_molar": 7.837917063918407,
"formula_full": "P4 W4 O16",
"formula_reduced": "PWO4",
"formula_anonymous": "ABC4",
"energy": -207.01708077,
"energy_per_atom": -8.62571169875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.27308077,
"band_gap": 2.9297,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0007384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.833000Z",
"spacegroup": 62
},
{
"id": "mp-1520901",
"created_at": "2022-09-04T14:46:12.695084Z",
"structure_string": "Sr1 Ca1 In1 Sb1 O6\n1.0\n0.000000 -4.099510 -4.099510\n4.099510 -0.000000 -4.099510\n4.099510 -4.099510 -0.000000\nSr Ca In Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.000000 -0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741365 0.258635 0.258635 O\n0.258635 0.741365 0.741365 O\n0.741365 0.258635 0.741365 O\n0.258635 0.741365 0.258635 O\n0.741365 0.741365 0.258635 O\n0.258635 0.258635 0.741365 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"In",
"Sb",
"O"
],
"chemical_system": "Ca-In-O-Sb-Sr",
"density": 5.546744799196466,
"density_atomic": 0.07257284588887475,
"volume": 137.79258450622476,
"volume_molar": 8.298063395806805,
"formula_full": "Sr1 Ca1 In1 Sb1 O6",
"formula_reduced": "SrCaInSbO6",
"formula_anonymous": "ABCDE6",
"energy": -64.9942135,
"energy_per_atom": -6.49942135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.8722135,
"band_gap": 1.2367999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.665000Z",
"spacegroup": 216
},
{
"id": "mp-1221994",
"created_at": "2022-09-04T14:46:16.208913Z",
"structure_string": "Mn6 Cu2 Te16 O40\n1.0\n8.938677 0.000000 0.000000\n0.000000 8.938677 0.000000\n0.000000 0.000000 13.034911\nMn Cu Te O\n6 2 16 40\ndirect\n0.000000 0.500000 0.251488 Mn\n0.500000 0.000000 0.251488 Mn\n0.500000 0.000000 0.748512 Mn\n0.000000 0.500000 0.748512 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.313805 0.287356 0.865387 Te\n0.186195 0.787356 0.865387 Te\n0.813805 0.212644 0.865387 Te\n0.686195 0.712644 0.865387 Te\n0.284140 0.319235 0.368633 Te\n0.215860 0.819235 0.368633 Te\n0.784140 0.180765 0.368633 Te\n0.715860 0.680765 0.368633 Te\n0.180765 0.215860 0.631367 Te\n0.319235 0.715860 0.631367 Te\n0.680765 0.284140 0.631367 Te\n0.819235 0.784140 0.631367 Te\n0.212644 0.186195 0.134613 Te\n0.287356 0.686195 0.134613 Te\n0.712644 0.313805 0.134613 Te\n0.787356 0.813805 0.134613 Te\n0.852494 0.421281 0.882097 O\n0.647506 0.921281 0.882097 O\n0.352494 0.078719 0.882097 O\n0.147506 0.578719 0.882097 O\n0.424031 0.865586 0.388475 O\n0.075969 0.365586 0.388475 O\n0.924031 0.634414 0.388475 O\n0.575969 0.134414 0.388475 O\n0.634414 0.075969 0.611525 O\n0.865586 0.575969 0.611525 O\n0.134414 0.424031 0.611525 O\n0.365586 0.924031 0.611525 O\n0.078719 0.647506 0.117903 O\n0.421281 0.147506 0.117903 O\n0.578719 0.852494 0.117903 O\n0.921281 0.352494 0.117903 O\n0.123235 0.275440 0.796422 O\n0.376765 0.775440 0.796422 O\n0.623235 0.224560 0.796422 O\n0.876765 0.724560 0.796422 O\n0.266159 0.129425 0.299400 O\n0.233841 0.629425 0.299400 O\n0.766159 0.370575 0.299400 O\n0.733841 0.870575 0.299400 O\n0.370575 0.233841 0.700600 O\n0.129425 0.733841 0.700600 O\n0.870575 0.266159 0.700600 O\n0.629425 0.766159 0.700600 O\n0.224560 0.376765 0.203578 O\n0.275440 0.876765 0.203578 O\n0.724560 0.123235 0.203578 O\n0.775440 0.623235 0.203578 O\n0.303646 0.803646 0.000000 O\n0.196354 0.303646 0.000000 O\n0.803646 0.696354 0.000000 O\n0.696354 0.196354 0.000000 O\n0.796547 0.296547 0.500000 O\n0.703453 0.796547 0.500000 O\n0.296547 0.203453 0.500000 O\n0.203453 0.703453 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-Mn-O-Te",
"density": 5.003667923229634,
"density_atomic": 0.06145049918647529,
"volume": 1041.488691666899,
"volume_molar": 9.799986720572353,
"formula_full": "Mn6 Cu2 Te16 O40",
"formula_reduced": "Mn3Cu(Te2O5)4",
"formula_anonymous": "AB3C8D20",
"energy": -413.36463969,
"energy_per_atom": -6.45882249515625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.87663969,
"band_gap": 0.0026999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0009271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.213000Z",
"spacegroup": 117
},
{
"id": "mp-1234363",
"created_at": "2022-09-04T14:46:16.213550Z",
"structure_string": "Ba2 Y2 Mg1 Fe4 O10\n1.0\n4.030142 0.000000 0.000000\n0.000000 9.085065 0.231228\n0.000000 0.212213 7.829342\nBa Y Mg Fe O\n2 2 1 4 10\ndirect\n0.000000 0.033260 0.534323 Ba\n0.000000 0.132464 0.031005 Ba\n0.000000 0.535760 0.000700 Y\n0.000000 0.497636 0.499106 Y\n0.500000 0.863267 0.978980 Mg\n0.499999 0.722762 0.278184 Fe\n0.499999 0.316265 0.750997 Fe\n0.499999 0.320999 0.269304 Fe\n0.499999 0.712069 0.703851 Fe\n0.499999 0.592936 0.495040 O\n0.499999 0.250256 0.511683 O\n0.499999 0.653730 0.990005 O\n0.499999 0.331704 0.009447 O\n0.000000 0.677252 0.726275 O\n0.000000 0.356000 0.256942 O\n0.000000 0.674084 0.251444 O\n0.000000 0.352780 0.756586 O\n0.499999 0.959940 0.189358 O\n0.499999 0.958503 0.758438 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ba",
"Y",
"Mg",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Mg-O-Y",
"density": 4.985935637274176,
"density_atomic": 0.06632536578188451,
"volume": 286.4665694039713,
"volume_molar": 9.079694757815918,
"formula_full": "Ba2 Y2 Mg1 Fe4 O10",
"formula_reduced": "Ba2Y2Mg(Fe2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -147.02021879,
"energy_per_atom": -7.7379062521052635,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.12621879,
"band_gap": 1.2529999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0030013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.829000Z",
"spacegroup": 6
},
{
"id": "mp-1101593",
"created_at": "2022-09-04T14:46:13.020917Z",
"structure_string": "Li2 Fe4 P6 O24\n1.0\n4.342934 7.443881 0.000000\n-4.342934 7.443881 0.000000\n0.000000 5.055381 7.109740\nLi Fe P O\n2 4 6 24\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.638955 0.140343 0.148697 Fe\n0.361045 0.859657 0.851303 Fe\n0.859657 0.361045 0.351303 Fe\n0.140343 0.638955 0.648697 Fe\n0.745246 0.550024 0.964950 P\n0.550024 0.745246 0.464950 P\n0.958444 0.041556 0.750000 P\n0.449976 0.254754 0.535050 P\n0.041556 0.958444 0.250000 P\n0.254754 0.449976 0.035050 P\n0.558202 0.904777 0.270325 O\n0.810412 0.526870 0.112500 O\n0.766500 0.062153 0.914789 O\n0.255867 0.415210 0.557901 O\n0.095223 0.441798 0.229675 O\n0.679727 0.385680 0.025040 O\n0.385680 0.679727 0.525040 O\n0.233500 0.937847 0.085211 O\n0.441798 0.095223 0.729675 O\n0.876798 0.990755 0.201989 O\n0.062153 0.766500 0.414789 O\n0.320273 0.614320 0.974960 O\n0.123202 0.009245 0.798011 O\n0.473130 0.189588 0.387500 O\n0.189588 0.473130 0.887500 O\n0.990755 0.876798 0.701989 O\n0.584790 0.744133 0.942099 O\n0.744133 0.584790 0.442099 O\n0.009245 0.123202 0.298011 O\n0.937847 0.233500 0.585211 O\n0.614320 0.320273 0.474960 O\n0.904777 0.558202 0.770325 O\n0.415210 0.255867 0.057901 O\n0.526870 0.810412 0.612500 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.915444581331365,
"density_atomic": 0.07831341000416363,
"volume": 459.6913861634427,
"volume_molar": 7.68979509343269,
"formula_full": "Li2 Fe4 P6 O24",
"formula_reduced": "LiFe2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -269.92778732,
"energy_per_atom": -7.497994092222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -244.41578732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.490000Z",
"spacegroup": 15
},
{
"id": "mp-679788",
"created_at": "2022-09-04T14:46:14.090805Z",
"structure_string": "Rb10 Co4 O8\n1.0\n-7.075183 0.000000 0.000000\n3.013602 8.880871 0.000000\n-0.120054 -4.825514 -8.433639\nRb Co O\n10 4 8\ndirect\n0.096588 0.610723 0.222708 Rb\n0.903412 0.389277 0.777292 Rb\n0.100299 0.214700 0.222517 Rb\n0.899701 0.785300 0.777483 Rb\n0.269072 0.073911 0.975929 Rb\n0.730928 0.926089 0.024071 Rb\n0.618850 0.990940 0.364276 Rb\n0.381150 0.009060 0.635724 Rb\n0.378555 0.549324 0.616510 Rb\n0.621445 0.450676 0.383490 Rb\n0.389964 0.610148 0.971410 Co\n0.610036 0.389852 0.028590 Co\n0.015015 0.213761 0.577284 Co\n0.984985 0.786239 0.422716 Co\n0.310289 0.780696 0.954916 O\n0.689711 0.219304 0.045084 O\n0.771039 0.686866 0.521155 O\n0.228961 0.313134 0.478845 O\n0.680432 0.591569 0.048365 O\n0.319568 0.408431 0.951635 O\n0.189626 0.888548 0.314021 O\n0.810374 0.111452 0.685979 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Co",
"O"
],
"chemical_system": "Co-O-Rb",
"density": 3.817973177662176,
"density_atomic": 0.041515897832190486,
"volume": 529.9174809834342,
"volume_molar": 14.505625734849382,
"formula_full": "Rb10 Co4 O8",
"formula_reduced": "Rb5(CoO2)2",
"formula_anonymous": "A2B4C5",
"energy": -77.99947445000001,
"energy_per_atom": -3.545430656818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.95147445,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4077701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.319000Z",
"spacegroup": 2
},
{
"id": "mp-757411",
"created_at": "2022-09-04T14:46:14.088364Z",
"structure_string": "Li8 Co4 P8 O28\n1.0\n5.067446 -0.153105 0.226856\n2.237663 3.101431 7.951071\n-0.749554 -13.259809 0.586866\nLi Co P O\n8 4 8 28\ndirect\n0.428958 0.010697 0.338887 Li\n0.928795 0.011147 0.838691 Li\n0.571098 0.989240 0.661150 Li\n0.071163 0.988860 0.161326 Li\n0.119589 0.756643 0.556601 Li\n0.619649 0.756334 0.056568 Li\n0.880057 0.243402 0.443339 Li\n0.380163 0.243748 0.943377 Li\n0.397107 0.337281 0.587386 Co\n0.602968 0.662649 0.412659 Co\n0.897356 0.335439 0.086838 Co\n0.102675 0.664270 0.913205 Co\n0.216732 0.392401 0.370860 P\n0.716225 0.393251 0.870971 P\n0.783333 0.607539 0.629174 P\n0.283854 0.606764 0.128976 P\n0.480990 0.144939 0.149708 P\n0.980969 0.145395 0.649600 P\n0.518905 0.855112 0.850329 P\n0.019113 0.854559 0.350366 P\n0.902605 0.437474 0.366273 O\n0.402097 0.437804 0.866121 O\n0.097418 0.562362 0.633828 O\n0.598011 0.562204 0.133892 O\n0.320311 0.541931 0.424333 O\n0.820321 0.542526 0.924495 O\n0.679569 0.458094 0.575677 O\n0.179867 0.457518 0.075266 O\n0.314405 0.254313 0.424240 O\n0.813642 0.255160 0.924524 O\n0.686039 0.745588 0.575739 O\n0.186337 0.745070 0.075567 O\n0.233673 0.840023 0.872886 O\n0.733799 0.839403 0.372841 O\n0.766156 0.160087 0.127148 O\n0.266328 0.160536 0.627186 O\n0.991140 0.993630 0.683675 O\n0.491438 0.993150 0.183705 O\n0.008839 0.006371 0.316321 O\n0.508536 0.006889 0.816309 O\n0.345395 0.313740 0.250249 O\n0.845369 0.314297 0.750292 O\n0.654428 0.686321 0.749756 O\n0.154558 0.685681 0.249645 O\n0.213709 0.846351 0.439566 O\n0.713671 0.846606 0.939409 O\n0.786458 0.153634 0.560383 O\n0.286182 0.153567 0.060658 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.0442637216142177,
"density_atomic": 0.08915429411435766,
"volume": 538.3924630532176,
"volume_molar": 6.754739992978283,
"formula_full": "Li8 Co4 P8 O28",
"formula_reduced": "Li2CoP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -344.1674138,
"energy_per_atom": -7.170154454166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.3794138,
"band_gap": 2.6292,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.443000Z",
"spacegroup": 2
},
{
"id": "mp-867775",
"created_at": "2022-09-04T14:46:13.427224Z",
"structure_string": "Al2 Ni1 Ru1\n1.0\n0.000000 2.942245 2.942245\n2.942245 0.000000 2.942245\n2.942245 2.942245 0.000000\nAl Ni Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Al",
"Ni",
"Ru"
],
"chemical_system": "Al-Ni-Ru",
"density": 6.966921686835177,
"density_atomic": 0.07852238735448001,
"volume": 50.94088622067072,
"volume_molar": 7.669329681500588,
"formula_full": "Al2 Ni1 Ru1",
"formula_reduced": "Al2NiRu",
"formula_anonymous": "ABC2",
"energy": -25.31922277,
"energy_per_atom": -6.3298056925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.31922277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.705000Z",
"spacegroup": 225
},
{
"id": "mp-768071",
"created_at": "2022-09-04T14:46:14.106521Z",
"structure_string": "Li5 Mn17 Si2 O32\n1.0\n8.633615 -0.025326 -0.003473\n-0.025942 8.428694 -0.046596\n-0.003787 -0.046920 8.348639\nLi Mn Si O\n5 17 2 32\ndirect\n0.000008 0.501495 0.505076 Li\n0.492016 0.498260 0.993573 Li\n0.498133 0.011698 0.503010 Li\n0.756418 0.246121 0.753935 Li\n0.002084 0.006760 0.997661 Li\n0.128759 0.873894 0.378766 Mn\n0.136491 0.621974 0.116051 Mn\n0.247985 0.747760 0.742119 Mn\n0.242455 0.248226 0.251445 Mn\n0.375696 0.363308 0.624032 Mn\n0.364563 0.121622 0.873679 Mn\n0.375286 0.626275 0.374298 Mn\n0.366506 0.876878 0.125642 Mn\n0.627252 0.370411 0.375432 Mn\n0.626579 0.126079 0.126115 Mn\n0.626242 0.621573 0.626748 Mn\n0.626181 0.878087 0.873458 Mn\n0.754265 0.746232 0.249871 Mn\n0.877970 0.135682 0.382084 Mn\n0.875216 0.375612 0.122917 Mn\n0.877902 0.878500 0.633974 Mn\n0.881664 0.623274 0.868840 Mn\n0.113350 0.132051 0.636617 Si\n0.120680 0.370182 0.864175 Si\n0.107457 0.125953 0.414500 O\n0.130407 0.578342 0.860753 O\n0.134745 0.387430 0.084623 O\n0.151806 0.633491 0.376947 O\n0.107664 0.914579 0.634382 O\n0.112392 0.155105 0.852951 O\n0.115845 0.345187 0.646517 O\n0.144943 0.855774 0.124591 O\n0.325961 0.125429 0.636610 O\n0.367074 0.646461 0.135967 O\n0.353821 0.885693 0.355794 O\n0.369760 0.102378 0.110001 O\n0.340263 0.355794 0.856420 O\n0.391257 0.607458 0.608809 O\n0.400803 0.363451 0.392712 O\n0.372832 0.890058 0.893805 O\n0.622380 0.373279 0.603413 O\n0.602098 0.886804 0.119565 O\n0.617991 0.108975 0.894406 O\n0.654535 0.883131 0.637619 O\n0.607371 0.607566 0.386111 O\n0.622015 0.358924 0.141815 O\n0.645457 0.141318 0.363961 O\n0.622820 0.644661 0.855119 O\n0.849400 0.389606 0.356384 O\n0.879537 0.855612 0.862834 O\n0.861814 0.646258 0.635694 O\n0.908235 0.385929 0.885809 O\n0.882579 0.144790 0.149483 O\n0.901701 0.872056 0.397189 O\n0.901771 0.112850 0.619679 O\n0.899569 0.613791 0.106107 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 4.20064817798528,
"density_atomic": 0.0921800372521383,
"volume": 607.5068059131313,
"volume_molar": 6.533020531905138,
"formula_full": "Li5 Mn17 Si2 O32",
"formula_reduced": "Li5Mn17(SiO16)2",
"formula_anonymous": "A2B5C17D32",
"energy": -455.6051912,
"energy_per_atom": -8.135806985714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.2651912,
"band_gap": 0.3482000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0052315,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.661000Z",
"spacegroup": 1
},
{
"id": "mp-704204",
"created_at": "2022-09-04T14:46:16.296866Z",
"structure_string": "Li4 Mo2 P8 O26\n1.0\n5.198707 0.000000 0.000000\n1.390484 7.972434 0.000000\n1.953075 2.110347 13.548053\nLi Mo P O\n4 2 8 26\ndirect\n0.056536 0.326028 0.002008 Li\n0.345843 0.360122 0.480953 Li\n0.654157 0.639878 0.519047 Li\n0.943464 0.673972 0.997992 Li\n0.568990 0.942918 0.740393 Mo\n0.431010 0.057082 0.259607 Mo\n0.144870 0.781254 0.637059 P\n0.658650 0.427195 0.181613 P\n0.991586 0.099681 0.852629 P\n0.712538 0.331873 0.700243 P\n0.287462 0.668127 0.299757 P\n0.855130 0.218746 0.362941 P\n0.008414 0.900319 0.147371 P\n0.341350 0.572805 0.818387 P\n0.722721 0.306130 0.447341 O\n0.535113 0.697221 0.812144 O\n0.289330 0.031256 0.842239 O\n0.810646 0.473420 0.083396 O\n0.140357 0.641516 0.738958 O\n0.859643 0.358484 0.261042 O\n0.902330 0.177314 0.943838 O\n0.962048 0.251874 0.756068 O\n0.500684 0.600777 0.212903 O\n0.594143 0.188832 0.671080 O\n0.499316 0.399223 0.787097 O\n0.718176 0.074400 0.344366 O\n0.782049 0.468739 0.620011 O\n0.710670 0.968744 0.157761 O\n0.217951 0.531261 0.379989 O\n0.841029 0.961506 0.833969 O\n0.281824 0.925600 0.655634 O\n0.464887 0.302779 0.187856 O\n0.158971 0.038494 0.166031 O\n0.189354 0.526580 0.916604 O\n0.097670 0.822686 0.056162 O\n0.277279 0.693870 0.552659 O\n0.847778 0.849193 0.632902 O\n0.405857 0.811168 0.328920 O\n0.037952 0.748126 0.243932 O\n0.152222 0.150807 0.367098 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 2.6124766921918723,
"density_atomic": 0.0712355580023334,
"volume": 561.5173253600366,
"volume_molar": 8.453840931242144,
"formula_full": "Li4 Mo2 P8 O26",
"formula_reduced": "Li2MoP4O13",
"formula_anonymous": "AB2C4D13",
"energy": -303.50891355000005,
"energy_per_atom": -7.587722838750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.24291355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.030000Z",
"spacegroup": 2
}
]
}