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=total_magnetization&page=10252",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10250",
"results": [
{
"id": "mp-758227",
"created_at": "2022-09-04T14:41:29.411787Z",
"structure_string": "Li14 Mn2 P8 O28 F2\n1.0\n4.062859 4.935282 0.000000\n-4.062859 4.935282 0.000000\n0.000000 2.047250 14.532359\nLi Mn P O F\n14 2 8 28 2\ndirect\n0.988105 0.394399 0.824002 Li\n0.366653 0.825476 0.834992 Li\n0.394399 0.988105 0.324002 Li\n0.825476 0.366653 0.334992 Li\n0.104219 0.949145 0.493668 Li\n0.476706 0.326166 0.820976 Li\n0.949145 0.104219 0.993668 Li\n0.122172 0.581446 0.973985 Li\n0.326166 0.476706 0.320976 Li\n0.581446 0.122172 0.473985 Li\n0.474160 0.036377 0.986216 Li\n0.036377 0.474160 0.486216 Li\n0.302471 0.133076 0.659382 Li\n0.133076 0.302471 0.159382 Li\n0.720753 0.720831 0.657044 Mn\n0.720831 0.720753 0.157044 Mn\n0.862131 0.913471 0.831395 P\n0.913471 0.862131 0.331395 P\n0.619839 0.529307 0.981748 P\n0.529307 0.619839 0.481748 P\n0.839656 0.191090 0.656253 P\n0.191090 0.839656 0.156253 P\n0.250900 0.619407 0.654644 P\n0.619407 0.250900 0.154644 P\n0.704961 0.791742 0.797879 O\n0.791742 0.704961 0.297879 O\n0.854898 0.420357 0.960620 O\n0.743910 0.613249 0.518876 O\n0.420357 0.854898 0.460620 O\n0.613249 0.743910 0.018876 O\n0.372593 0.784386 0.683689 O\n0.738145 0.388177 0.708159 O\n0.458036 0.537439 0.911022 O\n0.964032 0.037478 0.737975 O\n0.784386 0.372593 0.183689 O\n0.388177 0.738145 0.208159 O\n0.537439 0.458036 0.411022 O\n0.037478 0.964032 0.237975 O\n0.059973 0.769938 0.867958 O\n0.752483 0.085590 0.893889 O\n0.386456 0.507694 0.566498 O\n0.044144 0.727125 0.612964 O\n0.769938 0.059973 0.367958 O\n0.667980 0.085342 0.621069 O\n0.085590 0.752483 0.393889 O\n0.507694 0.386456 0.066498 O\n0.235222 0.427975 0.726081 O\n0.727125 0.044144 0.112964 O\n0.085342 0.667980 0.121069 O\n0.427975 0.235222 0.226081 O\n0.028561 0.211061 0.583725 O\n0.211061 0.028561 0.083725 O\n0.291746 0.126422 0.882724 F\n0.126422 0.291746 0.382724 F\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 2.6806856535682417,
"density_atomic": 0.09265821350930933,
"volume": 582.7869754317531,
"volume_molar": 6.499305924341998,
"formula_full": "Li14 Mn2 P8 O28 F2",
"formula_reduced": "Li7MnP4O14F",
"formula_anonymous": "ABC4D7E14",
"energy": -375.14861504,
"energy_per_atom": -6.947196574814814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.65261504,
"band_gap": 2.4507000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0043985,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.315000Z",
"spacegroup": 9
},
{
"id": "mp-1192298",
"created_at": "2022-09-04T14:44:10.244257Z",
"structure_string": "Mn2 Mo2 H4 Se2 O14\n1.0\n5.075022 0.039202 -0.622399\n-2.425020 6.442664 -0.238216\n0.082703 -0.004145 9.155138\nMn Mo H Se O\n2 2 4 2 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.205484 0.907478 0.600856 Mo\n0.794516 0.092522 0.399144 Mo\n0.592242 0.629287 0.865790 H\n0.407758 0.370713 0.134210 H\n0.451348 0.738176 0.982387 H\n0.548652 0.261824 0.017613 H\n0.151822 0.690217 0.245456 Se\n0.848178 0.309783 0.754544 Se\n0.626395 0.740991 0.944213 O\n0.373605 0.259009 0.055787 O\n0.213423 0.782484 0.079406 O\n0.786577 0.217516 0.920594 O\n0.343359 0.532606 0.274533 O\n0.656641 0.467394 0.725467 O\n0.375809 0.912360 0.376931 O\n0.624191 0.087640 0.623069 O\n0.261661 0.667004 0.607126 O\n0.738339 0.332996 0.392874 O\n0.843062 0.811871 0.491332 O\n0.156938 0.188129 0.508668 O\n0.147323 0.967364 0.780259 O\n0.852677 0.032636 0.219741 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Mn",
"Mo",
"H",
"Se",
"O"
],
"chemical_system": "H-Mn-Mo-O-Se",
"density": 3.7997629587090125,
"density_atomic": 0.07985828367280216,
"volume": 300.5323793125024,
"volume_molar": 7.541034546490007,
"formula_full": "Mn2 Mo2 H4 Se2 O14",
"formula_reduced": "MnMoH2SeO7",
"formula_anonymous": "ABCD2E7",
"energy": -169.60420701,
"energy_per_atom": -7.06684195875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.24620701,
"band_gap": 1.8798,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0044658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.599000Z",
"spacegroup": 2
},
{
"id": "mp-777896",
"created_at": "2022-09-04T14:43:39.809887Z",
"structure_string": "Li4 V6 Ni2 O16\n1.0\n5.868750 0.000015 0.000032\n-2.934359 5.082528 0.000039\n0.000023 0.000038 9.732479\nLi V Ni O\n4 6 2 16\ndirect\n0.333352 0.666698 0.895135 Li\n0.999999 0.000026 0.996057 Li\n0.000006 0.000055 0.496044 Li\n0.666654 0.333316 0.395140 Li\n0.146383 0.807474 0.213544 V\n0.192545 0.338927 0.213543 V\n0.853665 0.661080 0.713538 V\n0.661081 0.853607 0.213531 V\n0.338910 0.192608 0.713546 V\n0.807404 0.146329 0.713526 V\n0.333386 0.666736 0.491760 Ni\n0.666683 0.333307 0.991730 Ni\n0.174954 0.854849 0.608007 O\n0.035334 0.529564 0.331585 O\n0.333339 0.666672 0.100120 O\n0.999990 0.000005 0.311471 O\n0.999981 0.999993 0.811465 O\n0.145176 0.320147 0.608018 O\n0.494204 0.964648 0.331583 O\n0.470425 0.505769 0.331575 O\n0.320134 0.145223 0.108019 O\n0.679871 0.825080 0.608012 O\n0.505787 0.470457 0.831567 O\n0.529527 0.035356 0.831586 O\n0.666668 0.333351 0.600120 O\n0.825095 0.679884 0.108019 O\n0.964668 0.494209 0.831580 O\n0.854778 0.174930 0.108021 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.042873112477471,
"density_atomic": 0.09645139775056674,
"volume": 290.3016509144936,
"volume_molar": 6.243705016669511,
"formula_full": "Li4 V6 Ni2 O16",
"formula_reduced": "Li2V3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -216.97063772,
"energy_per_atom": -7.7489513471428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.69663772,
"band_gap": 1.6475999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0045569,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.590000Z",
"spacegroup": 159
},
{
"id": "mp-761342",
"created_at": "2022-09-04T14:47:17.484497Z",
"structure_string": "Li4 Co2 Cu3 Sb3 O16\n1.0\n6.050334 0.000000 0.000000\n3.014528 5.270680 0.000000\n0.132907 0.049092 9.692321\nLi Co Cu Sb O\n4 2 3 3 16\ndirect\n0.670865 0.669874 0.897720 Li\n0.012030 0.011984 0.006022 Li\n0.024770 0.025124 0.486802 Li\n0.331421 0.330133 0.383861 Li\n0.644875 0.644089 0.475332 Co\n0.322928 0.324503 0.000722 Co\n0.337046 0.826522 0.211089 Cu\n0.827875 0.337996 0.210550 Cu\n0.167027 0.167070 0.720485 Cu\n0.827720 0.828524 0.215349 Sb\n0.166859 0.660627 0.713659 Sb\n0.661226 0.166237 0.713981 Sb\n0.320249 0.832110 0.604911 O\n0.524405 0.509859 0.354474 O\n0.664167 0.663008 0.107572 O\n0.000997 0.003926 0.302425 O\n0.987112 0.985808 0.822021 O\n0.834808 0.318621 0.605975 O\n0.519554 0.961958 0.340512 O\n0.963393 0.525157 0.342356 O\n0.167186 0.184538 0.089882 O\n0.842119 0.842468 0.598339 O\n0.035985 0.487616 0.835336 O\n0.486479 0.036038 0.835533 O\n0.344452 0.343608 0.596691 O\n0.154973 0.678177 0.099795 O\n0.483404 0.482413 0.837634 O\n0.675775 0.152309 0.098810 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Cu",
"Sb",
"O"
],
"chemical_system": "Co-Cu-Li-O-Sb",
"density": 5.144363937979458,
"density_atomic": 0.0905908308367137,
"volume": 309.0820532429917,
"volume_molar": 6.647627253639681,
"formula_full": "Li4 Co2 Cu3 Sb3 O16",
"formula_reduced": "Li4Co2Cu3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -170.70913286,
"energy_per_atom": -6.096754745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.44113286,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0046623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.472000Z",
"spacegroup": 1
},
{
"id": "mp-27332",
"created_at": "2022-09-04T14:46:09.829303Z",
"structure_string": "Cs6 Mn2 Br10\n1.0\n-4.964196 4.964196 7.805934\n4.964196 -4.964196 7.805934\n4.964196 4.964196 -7.805934\nCs Mn Br\n6 2 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.335747 0.835747 0.171494 Cs\n0.835747 0.664253 0.500000 Cs\n0.164253 0.335747 0.500000 Cs\n0.664253 0.164253 0.828506 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.012214 0.512214 0.217228 Br\n0.705014 0.205014 0.217228 Br\n0.987786 0.487786 0.782772 Br\n0.487786 0.705014 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n0.294986 0.794986 0.782772 Br\n0.794986 0.012214 0.500000 Br\n0.512214 0.294986 0.500000 Br\n0.205014 0.987786 0.500000 Br\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"Mn",
"Br"
],
"chemical_system": "Br-Cs-Mn",
"density": 3.6824274758834608,
"density_atomic": 0.023393208855021337,
"volume": 769.4540800945447,
"volume_molar": 25.743115437142567,
"formula_full": "Cs6 Mn2 Br10",
"formula_reduced": "Cs3MnBr5",
"formula_anonymous": "AB3C5",
"energy": -72.52370241,
"energy_per_atom": -4.029094578333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.18370241,
"band_gap": 2.715,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0046663,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.386000Z",
"spacegroup": 140
},
{
"id": "mp-1210602",
"created_at": "2022-09-04T14:42:52.988405Z",
"structure_string": "Na10 Sr4 B20 C4 O52\n1.0\n3.315579 5.760028 0.000000\n-3.315579 5.760028 0.000000\n0.000000 2.137336 27.207696\nNa Sr B C O\n10 4 20 4 52\ndirect\n0.702245 0.297755 0.750000 Na\n0.297755 0.702245 0.250000 Na\n0.722399 0.738037 0.930534 Na\n0.277601 0.261963 0.069466 Na\n0.261963 0.277601 0.569466 Na\n0.738037 0.722399 0.430534 Na\n0.272119 0.780526 0.550485 Na\n0.727881 0.219474 0.449515 Na\n0.219474 0.727881 0.949515 Na\n0.780526 0.272119 0.050485 Na\n0.305284 0.159556 0.835290 Sr\n0.694716 0.840444 0.164710 Sr\n0.840444 0.694716 0.664710 Sr\n0.159556 0.305284 0.335290 Sr\n0.877536 0.058734 0.846939 B\n0.122464 0.941266 0.153061 B\n0.941266 0.122464 0.653061 B\n0.058734 0.877536 0.346939 B\n0.506862 0.349249 0.651050 B\n0.493138 0.650751 0.348950 B\n0.650751 0.493138 0.848950 B\n0.349249 0.506862 0.151050 B\n0.331993 0.780784 0.672901 B\n0.668007 0.219216 0.327099 B\n0.219216 0.668007 0.827099 B\n0.780784 0.331993 0.172901 B\n0.680928 0.257580 0.926010 B\n0.319072 0.742420 0.073990 B\n0.742420 0.319072 0.573990 B\n0.257580 0.680928 0.426010 B\n0.246084 0.182330 0.693729 B\n0.753916 0.817670 0.306271 B\n0.817670 0.753916 0.806271 B\n0.182330 0.246084 0.193729 B\n0.762232 0.802492 0.550957 C\n0.237768 0.197508 0.449043 C\n0.197508 0.237768 0.949043 C\n0.802492 0.762232 0.050957 C\n0.115694 0.865749 0.654550 O\n0.884306 0.134251 0.345450 O\n0.134251 0.884306 0.845450 O\n0.865749 0.115694 0.154550 O\n0.647234 0.243469 0.975540 O\n0.352766 0.756531 0.024460 O\n0.756531 0.352766 0.524460 O\n0.243469 0.647234 0.475540 O\n0.686356 0.966286 0.068528 O\n0.313644 0.033714 0.931472 O\n0.033714 0.313644 0.431472 O\n0.966286 0.686356 0.568528 O\n0.580103 0.851753 0.578668 O\n0.419897 0.148247 0.421332 O\n0.148247 0.419897 0.921332 O\n0.851753 0.580103 0.078668 O\n0.495229 0.550128 0.676556 O\n0.504771 0.449872 0.323444 O\n0.449872 0.504771 0.823444 O\n0.550128 0.495229 0.176556 O\n0.660381 0.707719 0.839402 O\n0.339619 0.292281 0.160598 O\n0.292281 0.339619 0.660598 O\n0.707719 0.660381 0.339402 O\n0.405452 0.930808 0.686259 O\n0.594548 0.069192 0.313741 O\n0.069192 0.594548 0.813741 O\n0.930808 0.405452 0.186259 O\n0.290537 0.204061 0.743679 O\n0.709463 0.795939 0.256321 O\n0.795939 0.709463 0.756321 O\n0.204061 0.290537 0.243679 O\n0.523206 0.393396 0.596255 O\n0.476794 0.606604 0.403745 O\n0.606604 0.476794 0.903745 O\n0.393396 0.523206 0.096255 O\n0.754933 0.998053 0.813210 O\n0.245067 0.001947 0.186790 O\n0.001947 0.245067 0.686790 O\n0.998053 0.754933 0.313210 O\n0.784563 0.056031 0.899008 O\n0.215437 0.943969 0.100992 O\n0.943969 0.215437 0.600992 O\n0.056031 0.784563 0.399008 O\n0.740165 0.875516 0.505589 O\n0.259835 0.124484 0.494411 O\n0.124484 0.259835 0.994411 O\n0.875516 0.740165 0.005589 O\n0.717069 0.139753 0.666800 O\n0.282931 0.860247 0.333200 O\n0.860247 0.282931 0.833200 O\n0.139753 0.717069 0.166800 O\n",
"nsites": 90,
"nelements": 5,
"elements": [
"Na",
"Sr",
"B",
"C",
"O"
],
"chemical_system": "B-C-Na-O-Sr",
"density": 2.679015519477287,
"density_atomic": 0.08660376492148533,
"volume": 1039.2157902326035,
"volume_molar": 6.953670854217078,
"formula_full": "Na10 Sr4 B20 C4 O52",
"formula_reduced": "Na5Sr2B10(CO13)2",
"formula_anonymous": "A2B2C5D10E26",
"energy": -673.8998364500001,
"energy_per_atom": -7.487775960555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -638.17583645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.110000Z",
"spacegroup": 15
},
{
"id": "mp-1022731",
"created_at": "2022-09-04T14:39:37.311810Z",
"structure_string": "Ba1 Nb2 Fe2 O9\n1.0\n0.000000 2.811570 13.209783\n2.810972 0.000000 13.209783\n2.810972 2.811570 0.000000\nBa Nb Fe O\n1 2 2 9\ndirect\n0.722521 0.277479 0.722521 Ba\n0.298602 0.869326 0.130674 Nb\n0.130674 0.701398 0.298602 Nb\n0.461768 0.988663 0.011337 Fe\n0.011337 0.538232 0.461768 Fe\n0.227681 0.772319 0.227681 O\n0.387845 0.925458 0.074542 O\n0.074542 0.612155 0.387845 O\n0.986564 0.513436 0.986564 O\n0.486564 0.013436 0.486564 O\n0.155912 0.690954 0.806039 O\n0.309046 0.844088 0.652905 O\n0.806039 0.347095 0.155912 O\n0.652905 0.193961 0.309046 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-Nb-O",
"density": 4.60325250671299,
"density_atomic": 0.06704971501607114,
"volume": 208.80029089824382,
"volume_molar": 8.981605303701222,
"formula_full": "Ba1 Nb2 Fe2 O9",
"formula_reduced": "BaNb2Fe2O9",
"formula_anonymous": "AB2C2D9",
"energy": -119.66494719,
"energy_per_atom": -8.547496227857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.96994719,
"band_gap": 1.0839,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.279000Z",
"spacegroup": 42
},
{
"id": "mp-769553",
"created_at": "2022-09-04T14:42:38.281215Z",
"structure_string": "Li10 Co4 Ni6 O20\n1.0\n-15.827947 -9.138269 -9.464536\n1.430123 -2.477046 0.000000\n-2.876293 -1.660629 4.728085\nLi Co Ni O\n10 4 6 20\ndirect\n0.900392 0.500000 0.299282 Li\n0.800589 0.000000 0.099641 Li\n0.699982 0.500000 0.900132 Li\n0.599345 0.000000 0.700591 Li\n0.499630 0.500000 0.500806 Li\n0.400278 0.000000 0.300457 Li\n0.199952 0.000000 0.899684 Li\n0.299444 0.500000 0.097793 Li\n0.100541 0.500000 0.701844 Li\n0.999842 0.000000 0.499455 Li\n0.699993 0.500000 0.399962 Co\n0.298355 0.500000 0.599758 Co\n0.200042 0.000000 0.400099 Co\n0.101612 0.500000 0.200157 Co\n0.900078 0.500000 0.800006 Ni\n0.799836 0.000000 0.598084 Ni\n0.600066 0.000000 0.201992 Ni\n0.399092 0.000000 0.797269 Ni\n0.499930 0.500000 0.000011 Ni\n0.000995 0.000000 0.002735 Ni\n0.993596 0.500000 0.767758 O\n0.900456 0.000000 0.563887 O\n0.899270 0.000000 0.035741 O\n0.806494 0.500000 0.830967 O\n0.699326 0.000000 0.626263 O\n0.792591 0.500000 0.368866 O\n0.593452 0.500000 0.968872 O\n0.700637 0.000000 0.173758 O\n0.607411 0.500000 0.431252 O\n0.500720 0.000000 0.764174 O\n0.499552 0.000000 0.236272 O\n0.298138 0.000000 0.825705 O\n0.391489 0.500000 0.565824 O\n0.406452 0.500000 0.032441 O\n0.294796 0.000000 0.374515 O\n0.101874 0.000000 0.974413 O\n0.204166 0.500000 0.621506 O\n0.105213 0.000000 0.425597 O\n0.195877 0.500000 0.178406 O\n0.008497 0.500000 0.234024 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.8144915266589585,
"density_atomic": 0.11866901600968954,
"volume": 337.07197839016317,
"volume_molar": 5.0747372502931025,
"formula_full": "Li10 Co4 Ni6 O20",
"formula_reduced": "Li5Co2Ni3O10",
"formula_anonymous": "A2B3C5D10",
"energy": -244.1108224,
"energy_per_atom": -6.10277056,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.5728224,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.085000Z",
"spacegroup": 10
},
{
"id": "mp-1238859",
"created_at": "2022-09-04T14:42:59.761747Z",
"structure_string": "K2 Cr4 S8\n1.0\n0.000000 5.398144 5.398144\n5.398144 0.000000 5.398144\n5.398144 5.398144 0.000000\nK Cr S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 K\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.849003 0.849003 0.849003 S\n0.797008 0.400997 0.400997 S\n0.400997 0.400997 0.797008 S\n0.400997 0.797008 0.400997 S\n0.849003 0.849003 0.452992 S\n0.849003 0.452992 0.849003 S\n0.400997 0.400997 0.400997 S\n0.452992 0.849003 0.849003 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Cr",
"S"
],
"chemical_system": "Cr-K-S",
"density": 2.8644835133807893,
"density_atomic": 0.0445004746619883,
"volume": 314.6033858366596,
"volume_molar": 13.532756236292533,
"formula_full": "K2 Cr4 S8",
"formula_reduced": "K(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -86.2750664,
"energy_per_atom": -6.162504742857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.2510664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.236000Z",
"spacegroup": 227
},
{
"id": "mp-25963",
"created_at": "2022-09-04T14:48:01.771417Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n5.724153 4.046127 0.000000\n-5.724153 4.046127 0.000000\n0.000000 0.339303 9.610757\nLi Fe P O\n2 2 8 24\ndirect\n0.834264 0.165736 0.250000 Li\n0.165736 0.834264 0.750000 Li\n0.885139 0.114861 0.750000 Fe\n0.114861 0.885139 0.250000 Fe\n0.729929 0.376783 0.966922 P\n0.623217 0.270071 0.533078 P\n0.721172 0.798925 0.028201 P\n0.376783 0.729929 0.466922 P\n0.270071 0.623217 0.033078 P\n0.798925 0.721172 0.528201 P\n0.201075 0.278828 0.471799 P\n0.278828 0.201075 0.971799 P\n0.935771 0.719148 0.406288 O\n0.269648 0.715009 0.894216 O\n0.730352 0.284991 0.105784 O\n0.853275 0.893777 0.148928 O\n0.352310 0.869126 0.351306 O\n0.280852 0.064229 0.093712 O\n0.284991 0.730352 0.605784 O\n0.498420 0.691041 0.093418 O\n0.308959 0.501580 0.406582 O\n0.380292 0.212857 0.531837 O\n0.691041 0.498420 0.593418 O\n0.130874 0.647690 0.148694 O\n0.146725 0.106223 0.851072 O\n0.869126 0.352310 0.851306 O\n0.893777 0.853275 0.648928 O\n0.619708 0.787143 0.468163 O\n0.787143 0.619708 0.968163 O\n0.106223 0.146725 0.351072 O\n0.501580 0.308959 0.906582 O\n0.715009 0.269648 0.394216 O\n0.212857 0.380292 0.031837 O\n0.719148 0.935771 0.906288 O\n0.647690 0.130874 0.648694 O\n0.064229 0.280852 0.593712 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.824919457638871,
"density_atomic": 0.08086566545202155,
"volume": 445.18275832849207,
"volume_molar": 7.447092318275672,
"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -273.28908952,
"energy_per_atom": -7.591363597777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.28908952,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.970000Z",
"spacegroup": 15
},
{
"id": "mp-1207791",
"created_at": "2022-09-04T14:44:25.979004Z",
"structure_string": "W2 N4 O2 F10\n1.0\n6.292171 0.000000 0.000000\n0.000000 0.000000 7.646266\n-3.146086 -7.696279 0.000000\nW N O F\n2 4 2 10\ndirect\n0.619534 0.250000 0.239068 W\n0.380466 0.750000 0.760932 W\n0.949533 0.250000 0.899066 N\n0.050467 0.750000 0.100934 N\n0.278771 0.250000 0.557542 N\n0.721229 0.750000 0.442458 N\n0.497958 0.250000 0.995915 O\n0.502042 0.750000 0.004085 O\n0.744261 0.250000 0.488521 F\n0.255739 0.750000 0.511479 F\n0.835840 0.075783 0.244960 F\n0.164160 0.924217 0.755040 F\n0.164160 0.575783 0.755040 F\n0.409120 0.424217 0.244960 F\n0.835840 0.424217 0.244960 F\n0.590880 0.575783 0.755040 F\n0.590880 0.924217 0.755040 F\n0.409120 0.075783 0.244960 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"W",
"N",
"O",
"F"
],
"chemical_system": "F-N-O-W",
"density": 2.8956241379402226,
"density_atomic": 0.048611809016875306,
"volume": 370.2803982001864,
"volume_molar": 12.388225992390963,
"formula_full": "W2 N4 O2 F10",
"formula_reduced": "WN2OF5",
"formula_anonymous": "ABC2D5",
"energy": -100.34624102,
"energy_per_atom": -5.574791167777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.47624102,
"band_gap": 0.1223,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.004832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.006000Z",
"spacegroup": 63
},
{
"id": "mp-1194598",
"created_at": "2022-09-04T14:46:08.312236Z",
"structure_string": "Y4 Mn2 Si24 O56\n1.0\n-3.814800 7.692627 9.931714\n3.814800 -7.692627 9.931714\n3.814800 7.692627 -9.931714\nY Mn Si O\n4 2 24 56\ndirect\n0.977426 0.750000 0.227426 Y\n0.522574 0.750000 0.772574 Y\n0.022574 0.250000 0.772574 Y\n0.477426 0.250000 0.227426 Y\n0.750000 0.750000 0.000000 Mn\n0.250000 0.250000 0.000000 Mn\n0.928257 0.593851 0.817141 Si\n0.776711 0.111117 0.182859 Si\n0.723289 0.906149 0.334406 Si\n0.571743 0.388883 0.665594 Si\n0.071743 0.406149 0.182859 Si\n0.223289 0.888883 0.817141 Si\n0.276711 0.093851 0.665594 Si\n0.428257 0.611117 0.334406 Si\n0.228287 0.703423 0.227580 Si\n0.475843 0.000707 0.772420 Si\n0.024157 0.796577 0.524864 Si\n0.271713 0.499293 0.475136 Si\n0.771713 0.296577 0.772420 Si\n0.524157 0.999293 0.227580 Si\n0.975843 0.203423 0.475136 Si\n0.728287 0.500707 0.524864 Si\n0.130268 0.823765 0.954033 Si\n0.869732 0.176235 0.045967 Si\n0.630268 0.676235 0.306503 Si\n0.369732 0.323765 0.693497 Si\n0.331114 0.735757 0.066871 Si\n0.668886 0.264243 0.933129 Si\n0.831114 0.764243 0.595357 Si\n0.168886 0.235757 0.404643 Si\n0.919763 0.719961 0.018120 O\n0.701841 0.901643 0.981880 O\n0.798159 0.780039 0.199802 O\n0.580237 0.598357 0.800198 O\n0.080237 0.280039 0.981880 O\n0.298159 0.098357 0.018120 O\n0.201841 0.219961 0.800198 O\n0.419763 0.401643 0.199802 O\n0.107345 0.573898 0.065025 O\n0.508873 0.042321 0.934975 O\n0.991127 0.926102 0.533447 O\n0.392655 0.457679 0.466553 O\n0.892655 0.426102 0.934975 O\n0.491127 0.957679 0.065025 O\n0.008873 0.073898 0.466553 O\n0.607345 0.542321 0.533447 O\n0.963220 0.394925 0.694100 O\n0.700825 0.269120 0.305900 O\n0.799175 0.105075 0.568295 O\n0.536780 0.230880 0.431705 O\n0.036780 0.605075 0.305900 O\n0.299175 0.730880 0.694100 O\n0.200825 0.894925 0.431705 O\n0.463220 0.769120 0.568295 O\n0.303432 0.613816 0.257029 O\n0.356786 0.046402 0.742971 O\n0.143214 0.886184 0.689616 O\n0.196568 0.453598 0.310384 O\n0.696568 0.386184 0.742971 O\n0.643214 0.953598 0.257029 O\n0.856786 0.113816 0.310384 O\n0.803432 0.546402 0.689616 O\n0.011136 0.694603 0.837741 O\n0.856862 0.173395 0.162259 O\n0.643138 0.805397 0.316533 O\n0.488864 0.326605 0.683467 O\n0.988864 0.305397 0.162259 O\n0.143138 0.826605 0.837741 O\n0.356862 0.194603 0.683467 O\n0.511136 0.673395 0.316533 O\n0.300782 0.768532 0.202296 O\n0.566236 0.098486 0.797704 O\n0.933764 0.731468 0.532250 O\n0.199218 0.401514 0.467750 O\n0.699218 0.231468 0.797704 O\n0.433764 0.901514 0.202296 O\n0.066236 0.268532 0.467750 O\n0.800782 0.598486 0.532250 O\n0.225837 0.734934 0.960771 O\n0.774163 0.265066 0.039229 O\n0.725837 0.765066 0.490903 O\n0.274163 0.234934 0.509097 O\n0.363590 0.534905 0.898496 O\n0.636410 0.465095 0.101504 O\n0.863590 0.965095 0.828685 O\n0.136410 0.034905 0.171315 O\n",
"nsites": 86,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si-Y",
"density": 2.8993014728298014,
"density_atomic": 0.07376796555562358,
"volume": 1165.817700844048,
"volume_molar": 8.163625924398172,
"formula_full": "Y4 Mn2 Si24 O56",
"formula_reduced": "Y2Mn(Si3O7)4",
"formula_anonymous": "AB2C12D28",
"energy": -736.0292599700001,
"energy_per_atom": -8.558479767093024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -694.22125997,
"band_gap": 4.448,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.004885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.159000Z",
"spacegroup": 72
}
]
}