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_stable&page=120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=118",
"results": [
{
"id": "mp-752667",
"created_at": "2022-09-04T14:39:12.301098Z",
"structure_string": "Li6 Nb1 Fe5 O12\n1.0\n4.518119 2.600631 0.000000\n-4.518119 2.600631 0.000000\n0.000000 1.494683 10.201179\nLi Nb Fe O\n6 1 5 12\ndirect\n0.297396 0.946694 0.247114 Li\n0.043004 0.700128 0.757719 Li\n0.385611 0.385611 0.747922 Li\n0.617509 0.617509 0.242492 Li\n0.946694 0.297396 0.247114 Li\n0.700128 0.043004 0.757719 Li\n0.021820 0.021820 0.000998 Nb\n0.661415 0.330357 0.999860 Fe\n0.500214 0.500214 0.497141 Fe\n0.330357 0.661415 0.999860 Fe\n0.832607 0.164266 0.501013 Fe\n0.164266 0.832607 0.501013 Fe\n0.657483 0.980081 0.114317 O\n0.030204 0.343980 0.877495 O\n0.537293 0.200277 0.387430 O\n0.133089 0.133089 0.609086 O\n0.796718 0.464145 0.612690 O\n0.283825 0.283825 0.125600 O\n0.705705 0.705705 0.891818 O\n0.200277 0.537293 0.387430 O\n0.866634 0.866634 0.389481 O\n0.464145 0.796718 0.612690 O\n0.980081 0.657483 0.114317 O\n0.343980 0.030204 0.877495 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 4.196045838051665,
"density_atomic": 0.10011392246832003,
"volume": 239.72689720148105,
"volume_molar": 6.015287995439038,
"formula_full": "Li6 Nb1 Fe5 O12",
"formula_reduced": "Li6NbFe5O12",
"formula_anonymous": "AB5C6D12",
"energy": -172.72893272,
"energy_per_atom": -7.197038863333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.20493272,
"band_gap": 1.3786999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.9996372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.462000Z",
"spacegroup": 8
},
{
"id": "mp-1191530",
"created_at": "2022-09-04T14:39:12.303640Z",
"structure_string": "Er6 Ga2 Co2 S14\n1.0\n4.739141 -8.208433 0.000000\n4.739141 8.208433 0.000000\n0.000000 0.000000 6.121435\nEr Ga Co S\n6 2 2 14\ndirect\n0.844955 0.626525 0.177545 Er\n0.781570 0.155045 0.177545 Er\n0.373475 0.218430 0.177545 Er\n0.155045 0.373475 0.677545 Er\n0.218430 0.844955 0.677545 Er\n0.626525 0.781570 0.677545 Er\n0.333333 0.666667 0.105622 Ga\n0.666667 0.333333 0.605622 Ga\n0.000000 0.000000 0.511004 Co\n0.000000 0.000000 0.011004 Co\n0.566079 0.481743 0.445490 S\n0.915664 0.433921 0.445490 S\n0.518257 0.084336 0.445490 S\n0.433921 0.518257 0.945490 S\n0.084336 0.566079 0.945490 S\n0.481743 0.915664 0.945490 S\n0.333333 0.666667 0.473794 S\n0.666667 0.333333 0.973794 S\n0.128274 0.902650 0.268115 S\n0.774376 0.871726 0.268115 S\n0.097350 0.225624 0.268115 S\n0.871726 0.097350 0.768115 S\n0.225624 0.128274 0.768115 S\n0.902650 0.774376 0.768115 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Er",
"Ga",
"Co",
"S"
],
"chemical_system": "Co-Er-Ga-S",
"density": 5.961359151339172,
"density_atomic": 0.050392756600437044,
"volume": 476.25892328723796,
"volume_molar": 11.950409476007454,
"formula_full": "Er6 Ga2 Co2 S14",
"formula_reduced": "Er3GaCoS7",
"formula_anonymous": "ABC3D7",
"energy": -147.38904766,
"energy_per_atom": -6.1412103191666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34704766,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9992422,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.823000Z",
"spacegroup": 173
},
{
"id": "mp-20320",
"created_at": "2022-09-04T14:39:12.305073Z",
"structure_string": "In4 Te4\n1.0\n-4.313717 4.313717 3.613359\n4.313717 -4.313717 3.613359\n4.313717 4.313717 -3.613359\nIn Te\n4 4\ndirect\n0.750000 0.750000 0.000000 In\n0.250000 0.250000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.750000 0.250000 0.500000 In\n0.682042 0.182042 0.864084 Te\n0.182042 0.317958 0.500000 Te\n0.817958 0.682042 0.500000 Te\n0.317958 0.817958 0.135916 Te\n",
"nsites": 8,
"nelements": 2,
"elements": [
"In",
"Te"
],
"chemical_system": "In-Te",
"density": 5.9868661558896035,
"density_atomic": 0.029745110276057637,
"volume": 268.95176806385354,
"volume_molar": 20.245817561642486,
"formula_full": "In4 Te4",
"formula_reduced": "InTe",
"formula_anonymous": "AB",
"energy": -27.48304471,
"energy_per_atom": -3.43538058875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.79504471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.575000Z",
"spacegroup": 140
},
{
"id": "mp-765998",
"created_at": "2022-09-04T14:39:12.319016Z",
"structure_string": "Li4 Mn8 O9 F7\n1.0\n5.841514 0.000000 0.000000\n2.873274 5.518280 0.000000\n2.862188 1.674786 10.424257\nLi Mn O F\n4 8 9 7\ndirect\n0.699933 0.640760 0.449158 Li\n0.820422 0.845150 0.056080 Li\n0.201487 0.135512 0.951570 Li\n0.293204 0.364927 0.550002 Li\n0.486750 0.509172 0.002449 Mn\n0.240114 0.270942 0.242418 Mn\n0.748647 0.248330 0.752547 Mn\n0.246738 0.748331 0.245790 Mn\n0.998344 0.001936 0.499124 Mn\n0.251138 0.748196 0.748787 Mn\n0.751213 0.747695 0.749401 Mn\n0.747218 0.253127 0.249094 Mn\n0.141531 0.644459 0.133044 O\n0.908529 0.325505 0.360361 O\n0.611914 0.616120 0.655546 O\n0.115360 0.099076 0.161228 O\n0.590818 0.174211 0.140243 O\n0.408638 0.825039 0.859709 O\n0.381063 0.405931 0.339580 O\n0.092385 0.676136 0.635853 O\n0.891716 0.878863 0.842249 O\n0.615219 0.144086 0.616989 F\n0.123130 0.144550 0.617106 F\n0.642361 0.633019 0.122463 F\n0.865068 0.865086 0.381741 F\n0.373570 0.354836 0.880833 F\n0.376721 0.841313 0.371028 F\n0.876771 0.357690 0.885604 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.677855956391909,
"density_atomic": 0.08332662014158393,
"volume": 336.02706976982824,
"volume_molar": 7.227151119015166,
"formula_full": "Li4 Mn8 O9 F7",
"formula_reduced": "Li4Mn8O9F7",
"formula_anonymous": "A4B7C8D9",
"energy": -207.00967978,
"energy_per_atom": -7.393202849285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.24867978,
"band_gap": 0.5307,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9986059,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.589000Z",
"spacegroup": 1
},
{
"id": "mp-1040014",
"created_at": "2022-09-04T14:39:12.321628Z",
"structure_string": "Li1 Mg30 Bi1 O32\n1.0\n8.595904 0.000000 0.000000\n0.000000 8.595904 0.000000\n0.000000 0.000000 8.590002\nLi Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253610 0.000000 0.239304 Mg\n0.253610 0.000000 0.760696 Mg\n0.746390 0.000000 0.239304 Mg\n0.746390 0.000000 0.760696 Mg\n0.249956 0.500000 0.248407 Mg\n0.249956 0.500000 0.751593 Mg\n0.750044 0.500000 0.248407 Mg\n0.750044 0.500000 0.751593 Mg\n0.000000 0.253610 0.239304 Mg\n0.000000 0.253610 0.760696 Mg\n0.500000 0.249956 0.248407 Mg\n0.500000 0.249956 0.751593 Mg\n0.000000 0.746390 0.239304 Mg\n0.000000 0.746390 0.760696 Mg\n0.500000 0.750044 0.248407 Mg\n0.500000 0.750044 0.751593 Mg\n0.247388 0.247388 0.000000 Mg\n0.256575 0.256575 0.500000 Mg\n0.752612 0.247388 0.000000 Mg\n0.743425 0.256575 0.500000 Mg\n0.247388 0.752612 0.000000 Mg\n0.256575 0.743425 0.500000 Mg\n0.752612 0.752612 0.000000 Mg\n0.743425 0.743425 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.000000 0.259841 0.000000 O\n0.000000 0.266808 0.500000 O\n0.500000 0.251600 0.000000 O\n0.500000 0.252510 0.500000 O\n0.000000 0.740159 0.000000 O\n0.000000 0.733192 0.500000 O\n0.500000 0.748400 0.000000 O\n0.500000 0.747490 0.500000 O\n0.249127 0.249127 0.251604 O\n0.249127 0.249127 0.748396 O\n0.750873 0.249127 0.251604 O\n0.750873 0.249127 0.748396 O\n0.249127 0.750873 0.251604 O\n0.249127 0.750873 0.748396 O\n0.750873 0.750873 0.251604 O\n0.750873 0.750873 0.748396 O\n0.000000 0.000000 0.233591 O\n0.000000 0.000000 0.766409 O\n0.500000 0.000000 0.249626 O\n0.500000 0.000000 0.750374 O\n0.000000 0.500000 0.249626 O\n0.000000 0.500000 0.750374 O\n0.500000 0.500000 0.250503 O\n0.500000 0.500000 0.749497 O\n0.259841 0.000000 0.000000 O\n0.266808 0.000000 0.500000 O\n0.740159 0.000000 0.000000 O\n0.733192 0.000000 0.500000 O\n0.251600 0.500000 0.000000 O\n0.252510 0.500000 0.500000 O\n0.748400 0.500000 0.000000 O\n0.747490 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Mg-O",
"density": 3.8119555717061355,
"density_atomic": 0.10083321064429134,
"volume": 634.7115160874167,
"volume_molar": 5.9723782685491065,
"formula_full": "Li1 Mg30 Bi1 O32",
"formula_reduced": "LiMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.39781188,
"energy_per_atom": -6.256215810625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.41381188,
"band_gap": 3.2822,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0151686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.827000Z",
"spacegroup": 123
},
{
"id": "mp-1077",
"created_at": "2022-09-04T14:39:12.331510Z",
"structure_string": "B4 Ru2\n1.0\n2.883110 0.000000 0.000000\n0.000000 4.055214 0.000000\n0.000000 0.000000 4.666800\nB Ru\n4 2\ndirect\n0.000000 0.363571 0.803892 B\n0.500000 0.636429 0.696108 B\n0.000000 0.363571 0.196108 B\n0.500000 0.636429 0.303892 B\n0.000000 0.848313 0.000000 Ru\n0.500000 0.151687 0.500000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"B",
"Ru"
],
"chemical_system": "B-Ru",
"density": 7.467945844068766,
"density_atomic": 0.10996565646475934,
"volume": 54.56248971625808,
"volume_molar": 5.4763832214559764,
"formula_full": "B4 Ru2",
"formula_reduced": "B2Ru",
"formula_anonymous": "AB2",
"energy": -46.98180171,
"energy_per_atom": -7.830300285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.98180171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012654,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.242000Z",
"spacegroup": 59
},
{
"id": "mp-1181008",
"created_at": "2022-09-04T14:39:12.332000Z",
"structure_string": "In2 O4\n1.0\n3.394972 0.000000 0.000000\n0.000000 4.364299 0.000000\n0.000000 0.000000 5.260091\nIn O\n2 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.500000 In\n0.500000 0.289521 0.377166 O\n0.000000 0.210479 0.877166 O\n0.500000 0.710479 0.622834 O\n0.000000 0.789521 0.122834 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"In",
"O"
],
"chemical_system": "In-O",
"density": 6.256203921725467,
"density_atomic": 0.07698521011133885,
"volume": 77.9370477955776,
"volume_molar": 7.822464537396934,
"formula_full": "In2 O4",
"formula_reduced": "InO2",
"formula_anonymous": "AB2",
"energy": -33.89919883,
"energy_per_atom": -5.649866471666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.15119883,
"band_gap": 0.0697000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.955000Z",
"spacegroup": 58
},
{
"id": "mp-680525",
"created_at": "2022-09-04T14:39:12.335112Z",
"structure_string": "La7 P12 Pd17\n1.0\n2.061715 12.382327 0.000000\n-2.061715 12.382327 0.000000\n0.000000 5.222734 12.746251\nLa P Pd\n7 12 17\ndirect\n0.500000 0.500000 0.500000 La\n0.365078 0.365078 0.000386 La\n0.634922 0.634922 0.999614 La\n0.233489 0.233489 0.313678 La\n0.766511 0.766511 0.686322 La\n0.417490 0.417490 0.262488 La\n0.582510 0.582510 0.737512 La\n0.060176 0.060176 0.926235 P\n0.939824 0.939824 0.073765 P\n0.887189 0.887189 0.827396 P\n0.112811 0.112811 0.172604 P\n0.187966 0.187966 0.618956 P\n0.812034 0.812034 0.381044 P\n0.364471 0.364471 0.579385 P\n0.635529 0.635529 0.420615 P\n0.010732 0.010732 0.672331 P\n0.989268 0.989268 0.327669 P\n0.233582 0.233582 0.882000 P\n0.766418 0.766418 0.118000 P\n0.838825 0.838825 0.193074 Pd\n0.161175 0.161175 0.806926 Pd\n0.025941 0.025941 0.125262 Pd\n0.974059 0.974059 0.874738 Pd\n0.890433 0.890433 0.458243 Pd\n0.109567 0.109567 0.541757 Pd\n0.500000 0.500000 0.000000 Pd\n0.547758 0.547758 0.254220 Pd\n0.452242 0.452242 0.745780 Pd\n0.296933 0.296933 0.486710 Pd\n0.703067 0.703067 0.513290 Pd\n0.665609 0.665609 0.222134 Pd\n0.334391 0.334391 0.777866 Pd\n0.906278 0.906278 0.645180 Pd\n0.093722 0.093722 0.354820 Pd\n0.218208 0.218208 0.070778 Pd\n0.781792 0.781792 0.929222 Pd\n",
"nsites": 36,
"nelements": 3,
"elements": [
"La",
"P",
"Pd"
],
"chemical_system": "La-P-Pd",
"density": 8.045484776446479,
"density_atomic": 0.05531706624585617,
"volume": 650.7937322633552,
"volume_molar": 10.88658739282133,
"formula_full": "La7 P12 Pd17",
"formula_reduced": "La7P12Pd17",
"formula_anonymous": "A7B12C17",
"energy": -224.12943869,
"energy_per_atom": -6.225817741388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -224.12943869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0722806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.627000Z",
"spacegroup": 12
},
{
"id": "mp-1099334",
"created_at": "2022-09-04T14:39:12.338866Z",
"structure_string": "Ce1 Mg6 Sb1\n1.0\n3.392996 -5.759753 0.000000\n3.392996 5.759753 0.000000\n0.000000 0.000000 5.076922\nCe Mg Sb\n1 6 1\ndirect\n0.327785 0.672215 0.500000 Ce\n0.819202 0.663828 0.500000 Mg\n0.336172 0.180798 0.500000 Mg\n0.838470 0.161530 0.500000 Mg\n0.694144 0.845089 0.000000 Mg\n0.154911 0.305856 0.000000 Mg\n0.668129 0.331871 0.000000 Mg\n0.161187 0.838813 0.000000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Sb"
],
"chemical_system": "Ce-Mg-Sb",
"density": 3.41176025949216,
"density_atomic": 0.04031552251698274,
"volume": 198.43473432919131,
"volume_molar": 14.937523772544928,
"formula_full": "Ce1 Mg6 Sb1",
"formula_reduced": "CeMg6Sb",
"formula_anonymous": "ABC6",
"energy": -20.45110871,
"energy_per_atom": -2.55638858875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.25910871,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2230548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.826000Z",
"spacegroup": 38
},
{
"id": "mp-1986412",
"created_at": "2022-09-04T14:39:12.343059Z",
"structure_string": "Sr8 La8 Mn4 Zn4 O32\n1.0\n0.000017 -7.754852 0.000050\n3.906076 -0.000089 12.663689\n-7.811800 -3.877409 -0.000080\nSr La Mn Zn O\n8 8 4 4 32\ndirect\n0.590753 0.637076 0.818529 Sr\n0.090719 0.637076 0.818540 Sr\n0.340215 0.637345 0.318710 Sr\n0.841104 0.637340 0.318691 Sr\n0.659256 0.362911 0.681449 Sr\n0.159307 0.362914 0.681451 Sr\n0.408871 0.362667 0.181384 Sr\n0.909760 0.362664 0.181367 Sr\n0.588401 0.144469 0.323156 La\n0.089438 0.144305 0.321121 La\n0.338708 0.144156 0.822598 La\n0.839028 0.144569 0.821900 La\n0.410927 0.855517 0.678184 La\n0.911380 0.855735 0.677257 La\n0.161062 0.855660 0.177909 La\n0.661212 0.855558 0.177619 La\n0.000165 0.499997 0.499678 Mn\n0.249855 0.499961 0.000310 Mn\n0.500315 0.500024 0.499394 Mn\n0.749639 0.500013 0.000702 Mn\n0.750064 0.000079 0.499997 Zn\n0.249952 0.000079 0.500003 Zn\n0.500090 0.999950 0.999941 Zn\n0.999871 0.999971 0.999941 Zn\n0.540269 0.336808 0.419509 O\n0.041612 0.337914 0.416843 O\n0.289546 0.337929 0.920967 O\n0.791289 0.336911 0.917425 O\n0.458679 0.662997 0.582643 O\n0.960421 0.662174 0.579122 O\n0.208479 0.662104 0.083018 O\n0.709690 0.663151 0.080576 O\n0.543279 0.825116 0.912664 O\n0.043926 0.825120 0.912678 O\n0.292753 0.825388 0.412828 O\n0.794310 0.825384 0.412836 O\n0.706116 0.174888 0.587397 O\n0.206642 0.174892 0.587386 O\n0.455284 0.174602 0.087213 O\n0.957613 0.174602 0.087207 O\n0.753381 0.499989 0.499248 O\n0.247348 0.500004 0.499322 O\n0.496670 0.500005 0.000764 O\n0.002595 0.499987 0.000708 O\n0.369193 0.499983 0.761699 O\n0.880997 0.499991 0.737941 O\n0.125053 0.500027 0.249910 O\n0.624759 0.499994 0.250485 O\n0.500006 0.000086 0.500003 O\n0.999867 0.000229 0.500283 O\n0.249997 0.999875 0.999892 O\n0.750056 0.999805 0.999775 O\n0.875520 0.000006 0.249969 O\n0.374507 0.999999 0.249980 O\n0.624792 0.000001 0.749941 O\n0.125258 0.000003 0.749935 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Zn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Zn",
"density": 6.072773630059759,
"density_atomic": 0.07299691208585654,
"volume": 767.1557385076051,
"volume_molar": 8.249856860954553,
"formula_full": "Sr8 La8 Mn4 Zn4 O32",
"formula_reduced": "Sr2La2MnZnO8",
"formula_anonymous": "ABC2D2E8",
"energy": -415.32851518,
"energy_per_atom": -7.416580628214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.67251518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3199376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.175000Z",
"spacegroup": 12
},
{
"id": "mp-1177960",
"created_at": "2022-09-04T14:39:12.345093Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n5.029148 0.000000 0.000000\n-0.616308 8.405845 0.000000\n-0.006039 -0.070316 13.062444\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.264127 0.732021 0.018324 Li\n0.273943 0.746575 0.735041 Li\n0.236096 0.743880 0.241477 Li\n0.243562 0.752549 0.511685 Li\n0.756968 0.235400 0.248342 Li\n0.752472 0.246068 0.493890 Li\n0.747446 0.265741 0.768866 Li\n0.220160 0.105742 0.883110 Li\n0.786020 0.659349 0.376461 Mn\n0.814344 0.658269 0.875212 Mn\n0.202869 0.332962 0.122975 Mn\n0.195665 0.340808 0.626218 Mn\n0.734749 0.579605 0.122498 P\n0.739503 0.588957 0.631179 P\n0.263596 0.421586 0.376536 P\n0.287183 0.412894 0.871110 P\n0.718909 0.944741 0.376603 C\n0.703479 0.951160 0.866058 C\n0.266698 0.051473 0.620033 C\n0.274885 0.048602 0.133769 C\n0.954272 0.931592 0.873229 O\n0.951191 0.883308 0.375707 O\n0.320646 0.903529 0.130342 O\n0.336532 0.910674 0.622591 O\n0.519802 0.833153 0.378812 O\n0.540080 0.817741 0.872662 O\n0.847924 0.676835 0.536149 O\n0.842146 0.671304 0.025806 O\n0.831489 0.680036 0.215287 O\n0.862628 0.681980 0.725267 O\n0.164651 0.593292 0.373799 O\n0.172833 0.579912 0.878486 O\n0.429298 0.573781 0.634633 O\n0.421426 0.558147 0.119606 O\n0.588619 0.442189 0.851419 O\n0.577708 0.445662 0.379133 O\n0.841105 0.411615 0.126473 O\n0.831723 0.414492 0.631684 O\n0.157265 0.334069 0.473207 O\n0.161994 0.324685 0.283918 O\n0.157033 0.311069 0.781272 O\n0.223064 0.309946 0.965134 O\n0.464812 0.164653 0.141798 O\n0.454306 0.175209 0.618644 O\n0.689220 0.091195 0.374870 O\n0.601195 0.082383 0.852635 O\n0.038617 0.102043 0.126020 O\n0.026080 0.093349 0.620121 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6919657570046605,
"density_atomic": 0.08692425993169525,
"volume": 552.2048739640488,
"volume_molar": 6.928032248686586,
"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.95271702,
"energy_per_atom": -7.519848271250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.04471702,
"band_gap": 1.8388,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9993182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.061000Z",
"spacegroup": 1
},
{
"id": "mp-532656",
"created_at": "2022-09-04T14:39:06.162797Z",
"structure_string": "K8 Fe4 Sn4 P12 O48\n1.0\n10.094794 0.000000 0.000000\n0.000000 10.094794 0.000000\n0.000000 0.000000 10.094794\nK Fe Sn P O\n8 4 4 12 48\ndirect\n0.062847 0.437153 0.562847 K\n0.201878 0.798122 0.298122 K\n0.298122 0.201878 0.798122 K\n0.437153 0.562847 0.062847 K\n0.562847 0.062847 0.437153 K\n0.701878 0.701878 0.701878 K\n0.798122 0.298122 0.201878 K\n0.937153 0.937153 0.937153 K\n0.146600 0.146600 0.146600 Fe\n0.353400 0.853400 0.646600 Fe\n0.646600 0.353400 0.853400 Fe\n0.853400 0.646600 0.353400 Fe\n0.086138 0.586138 0.913862 Sn\n0.413862 0.413862 0.413862 Sn\n0.586138 0.913862 0.086138 Sn\n0.913862 0.086138 0.586138 Sn\n0.040501 0.770893 0.624231 P\n0.124231 0.459499 0.229107 P\n0.229107 0.124231 0.459499 P\n0.270893 0.875769 0.959499 P\n0.375769 0.540501 0.729107 P\n0.459499 0.229107 0.124231 P\n0.540501 0.729107 0.375769 P\n0.624231 0.040501 0.770893 P\n0.729107 0.375769 0.540501 P\n0.770893 0.624231 0.040501 P\n0.875769 0.959499 0.270893 P\n0.959499 0.270893 0.875769 P\n0.998039 0.416758 0.843693 O\n0.012571 0.692551 0.755269 O\n0.018972 0.549205 0.291965 O\n0.049205 0.208035 0.981028 O\n0.081862 0.313443 0.238566 O\n0.083242 0.156307 0.498039 O\n0.156307 0.498039 0.083242 O\n0.186557 0.761434 0.581862 O\n0.192551 0.744731 0.987429 O\n0.208035 0.981028 0.049205 O\n0.238566 0.081862 0.313443 O\n0.244731 0.512571 0.807449 O\n0.255269 0.487429 0.307449 O\n0.261434 0.918138 0.813443 O\n0.291965 0.018972 0.549205 O\n0.307449 0.255269 0.487429 O\n0.313443 0.238566 0.081862 O\n0.343693 0.501961 0.583242 O\n0.416758 0.843693 0.998039 O\n0.418138 0.686557 0.738566 O\n0.450795 0.791965 0.481028 O\n0.481028 0.450795 0.791965 O\n0.487429 0.307449 0.255269 O\n0.501961 0.583242 0.343693 O\n0.498039 0.083242 0.156307 O\n0.512571 0.807449 0.244731 O\n0.518972 0.950795 0.708035 O\n0.549205 0.291965 0.018972 O\n0.581862 0.186557 0.761434 O\n0.583242 0.343693 0.501961 O\n0.656307 0.001961 0.916758 O\n0.686557 0.738566 0.418138 O\n0.692551 0.755269 0.012571 O\n0.708035 0.518972 0.950795 O\n0.738566 0.418138 0.686557 O\n0.744731 0.987429 0.192551 O\n0.755269 0.012571 0.692551 O\n0.761434 0.581862 0.186557 O\n0.791965 0.481028 0.450795 O\n0.807449 0.244731 0.512571 O\n0.813443 0.261434 0.918138 O\n0.843693 0.998039 0.416758 O\n0.916758 0.656307 0.001961 O\n0.918138 0.813443 0.261434 O\n0.950795 0.708035 0.518972 O\n0.981028 0.049205 0.208035 O\n0.987429 0.192551 0.744731 O\n0.001961 0.916758 0.656307 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"K",
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-K-O-P-Sn",
"density": 3.4715947793418565,
"density_atomic": 0.07387903422424277,
"volume": 1028.7086288827156,
"volume_molar": 8.151352847576732,
"formula_full": "K8 Fe4 Sn4 P12 O48",
"formula_reduced": "K2FeSn(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -552.8248135700001,
"energy_per_atom": -7.274010704868422,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -510.82481357,
"band_gap": 2.6995999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}