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=volume_molar&page=1766",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=1764",
"results": [
{
"id": "mp-754042",
"created_at": "2022-09-04T14:47:03.316711Z",
"structure_string": "Cd4 Co8 O16\n1.0\n4.950013 -0.000086 -0.000237\n-0.000100 5.715437 0.000015\n-0.000530 0.000030 11.009158\nCd Co O\n4 8 16\ndirect\n0.039174 0.750001 0.249968 Cd\n0.367597 0.750002 0.750018 Cd\n0.632419 0.249998 0.249982 Cd\n0.960839 0.249999 0.750031 Cd\n0.003686 0.249999 0.006029 Co\n0.996312 0.750000 0.993968 Co\n0.003677 0.250001 0.494001 Co\n0.996318 0.749999 0.505999 Co\n0.499999 0.000000 0.000001 Co\n0.500000 0.999996 0.499999 Co\n0.500000 0.500000 0.000002 Co\n0.500000 0.500004 0.499999 Co\n0.167293 0.998516 0.905012 O\n0.167282 0.998525 0.594956 O\n0.167284 0.501479 0.594952 O\n0.167287 0.501490 0.905012 O\n0.342025 0.249994 0.090998 O\n0.342002 0.250001 0.409003 O\n0.325239 0.750001 0.086792 O\n0.325171 0.749998 0.413218 O\n0.674815 0.250003 0.586793 O\n0.674757 0.249999 0.913200 O\n0.658007 0.749998 0.590988 O\n0.657973 0.750006 0.909012 O\n0.832706 0.001477 0.094986 O\n0.832715 0.001450 0.405046 O\n0.832710 0.498517 0.094985 O\n0.832713 0.498545 0.405052 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Cd",
"Co",
"O"
],
"chemical_system": "Cd-Co-O",
"density": 6.275561029646981,
"density_atomic": 0.08989761011323255,
"volume": 311.4654545847434,
"volume_molar": 6.698888604952544,
"formula_full": "Cd4 Co8 O16",
"formula_reduced": "Cd(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -176.63939172,
"energy_per_atom": -6.308549704285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.54339172,
"band_gap": 1.6511,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.348000Z",
"spacegroup": 59
},
{
"id": "mp-1223515",
"created_at": "2022-09-04T14:39:18.772999Z",
"structure_string": "K1 Cu2 H3 S2 O10\n1.0\n3.198984 4.551458 0.000000\n-3.198984 4.551458 0.000000\n0.000000 3.723937 6.876005\nK Cu H S O\n1 2 3 2 10\ndirect\n0.500134 0.500134 0.499987 K\n0.503550 0.994948 0.997784 Cu\n0.994948 0.503550 0.997784 Cu\n0.297084 0.297084 0.217949 H\n0.703424 0.703424 0.785287 H\n0.479352 0.479352 0.012191 H\n0.921245 0.921245 0.284920 S\n0.079299 0.079299 0.714610 S\n0.836978 0.223258 0.226304 O\n0.223258 0.836978 0.226304 O\n0.163715 0.777385 0.773404 O\n0.777385 0.163715 0.773404 O\n0.816896 0.816896 0.496460 O\n0.183534 0.183534 0.502961 O\n0.344433 0.344433 0.074721 O\n0.655704 0.655704 0.928208 O\n0.816070 0.816070 0.186668 O\n0.184230 0.184230 0.813156 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"K",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-K-O-S",
"density": 3.2620179630531747,
"density_atomic": 0.08989669349997922,
"volume": 200.22983381479054,
"volume_molar": 6.698956908800423,
"formula_full": "K1 Cu2 H3 S2 O10",
"formula_reduced": "KCu2H3(SO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -105.88635048,
"energy_per_atom": -5.882575026666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.01635048,
"band_gap": 0.5186,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0960002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.794000Z",
"spacegroup": 8
},
{
"id": "mp-625664",
"created_at": "2022-09-04T14:39:06.175402Z",
"structure_string": "H16 N8 O12\n1.0\n6.455763 0.000000 0.000000\n0.000000 7.609836 0.000000\n0.000000 0.000000 8.151477\nH N O\n16 8 12\ndirect\n0.252043 0.762882 0.459228 H\n0.252043 0.737118 0.959228 H\n0.752043 0.237118 0.540772 H\n0.752043 0.262882 0.040772 H\n0.940266 0.683701 0.754118 H\n0.584783 0.014135 0.358320 H\n0.551429 0.889608 0.207619 H\n0.440266 0.316299 0.245882 H\n0.084783 0.985865 0.641680 H\n0.051429 0.110392 0.792381 H\n0.084783 0.514135 0.141680 H\n0.051429 0.389608 0.292381 H\n0.440266 0.183701 0.745882 H\n0.584783 0.485865 0.858320 H\n0.551429 0.610392 0.707619 H\n0.940266 0.816299 0.254118 H\n0.233317 0.254777 0.955235 N\n0.233317 0.245223 0.455235 N\n0.733317 0.745223 0.044765 N\n0.733317 0.754777 0.544765 N\n0.139597 0.583464 0.602763 N\n0.139597 0.916536 0.102763 N\n0.639597 0.416536 0.397237 N\n0.639597 0.083464 0.897237 N\n0.191731 0.758806 0.570720 O\n0.191731 0.741194 0.070720 O\n0.691731 0.241194 0.429280 O\n0.691731 0.258806 0.929280 O\n0.040386 0.584550 0.750463 O\n0.514590 0.906397 0.323504 O\n0.540386 0.415450 0.249537 O\n0.014590 0.093603 0.676496 O\n0.014590 0.406397 0.176496 O\n0.540386 0.084550 0.749537 O\n0.514590 0.593603 0.823504 O\n0.040386 0.915450 0.250463 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"H",
"N",
"O"
],
"chemical_system": "H-N-O",
"density": 1.3276243716875462,
"density_atomic": 0.08989661054864163,
"volume": 400.4600371503547,
"volume_molar": 6.698963090206293,
"formula_full": "H16 N8 O12",
"formula_reduced": "H4N2O3",
"formula_anonymous": "A2B3C4",
"energy": -181.66554657,
"energy_per_atom": -5.0462651825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.42154657,
"band_gap": 0.7247,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0015958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.790000Z",
"spacegroup": 33
},
{
"id": "mp-1287634",
"created_at": "2022-09-04T14:43:12.823680Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n0.183284 5.097467 -0.056892\n-4.614959 2.375124 -0.209401\n-0.275357 -0.083142 6.490272\nLi Cr P O\n2 2 2 8\ndirect\n0.698449 0.653894 0.749919 Li\n0.365996 0.345066 0.245670 Li\n0.975610 0.007976 0.519953 Cr\n0.011580 0.995619 0.003738 Cr\n0.703447 0.618447 0.245222 P\n0.300505 0.373030 0.748130 P\n0.176771 0.714238 0.757525 O\n0.800279 0.724092 0.442474 O\n0.811614 0.703901 0.050996 O\n0.369488 0.724560 0.237909 O\n0.042094 0.279009 0.743928 O\n0.483886 0.253660 0.943055 O\n0.465978 0.280034 0.548886 O\n0.862873 0.276822 0.255098 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.2820612770757744,
"density_atomic": 0.08989450170860801,
"volume": 155.73811227499584,
"volume_molar": 6.69912024154792,
"formula_full": "Li2 Cr2 P2 O8",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -108.32448245,
"energy_per_atom": -7.737463032142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.83048245,
"band_gap": 2.41,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999247,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.565000Z",
"spacegroup": 1
},
{
"id": "mp-1370479",
"created_at": "2022-09-04T14:43:11.303334Z",
"structure_string": "Nb4 Ni4 O18\n1.0\n2.423284 -4.197252 0.000000\n2.423284 4.197252 0.000000\n0.000000 0.000000 14.218090\nNb Ni O\n4 4 18\ndirect\n0.000000 0.000000 0.658797 Nb\n0.000000 0.000000 0.158797 Nb\n0.000000 0.000000 0.841203 Nb\n0.000000 0.000000 0.341203 Nb\n0.333333 0.666667 0.000000 Ni\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.000000 Ni\n0.666667 0.333333 0.500000 Ni\n0.644902 0.644902 0.574553 O\n0.000000 0.700028 0.750000 O\n0.644902 0.000000 0.425447 O\n0.355098 0.355098 0.425447 O\n0.000000 0.355098 0.574553 O\n0.700028 0.700028 0.250000 O\n0.000000 0.355098 0.925447 O\n0.355098 0.000000 0.574553 O\n0.355098 0.355098 0.074553 O\n0.000000 0.644902 0.425447 O\n0.644902 0.644902 0.925447 O\n0.644902 0.000000 0.074553 O\n0.700028 0.000000 0.750000 O\n0.299972 0.299972 0.750000 O\n0.299972 0.000000 0.250000 O\n0.000000 0.644902 0.074553 O\n0.000000 0.299972 0.250000 O\n0.355098 0.000000 0.925447 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Nb",
"Ni",
"O"
],
"chemical_system": "Nb-Ni-O",
"density": 5.1349308830815135,
"density_atomic": 0.08989441981066282,
"volume": 289.2281862963424,
"volume_molar": 6.699126344754143,
"formula_full": "Nb4 Ni4 O18",
"formula_reduced": "Nb2Ni2O9",
"formula_anonymous": "A2B2C9",
"energy": -196.7498546,
"energy_per_atom": -7.5673021,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.2198546,
"band_gap": 0.3881999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0299766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.562000Z",
"spacegroup": 193
},
{
"id": "mp-775298",
"created_at": "2022-09-04T14:44:10.026148Z",
"structure_string": "Li4 Mn2 Cr3 Sn3 O16\n1.0\n6.087451 -0.033464 -0.041425\n-3.072752 5.316492 0.006726\n-0.065929 -0.025781 9.655396\nLi Mn Cr Sn O\n4 2 3 3 16\ndirect\n0.344124 0.671697 0.892847 Li\n0.970931 0.986323 0.991498 Li\n0.970641 0.985705 0.499282 Li\n0.674083 0.337017 0.400056 Li\n0.342092 0.670870 0.494057 Mn\n0.679438 0.339594 0.979563 Mn\n0.659627 0.829530 0.213479 Cr\n0.829052 0.660027 0.714220 Cr\n0.828680 0.168865 0.714029 Cr\n0.174846 0.834610 0.213067 Sn\n0.175547 0.340645 0.213077 Sn\n0.332660 0.166144 0.710756 Sn\n0.149549 0.831986 0.599082 O\n0.050070 0.524599 0.350114 O\n0.338789 0.670045 0.097764 O\n0.995492 0.997559 0.312827 O\n0.989485 0.994662 0.810016 O\n0.150993 0.320205 0.598958 O\n0.498011 0.969344 0.337421 O\n0.498986 0.526852 0.336085 O\n0.326258 0.163201 0.089813 O\n0.659229 0.829693 0.604858 O\n0.531933 0.481967 0.848444 O\n0.532193 0.049131 0.848293 O\n0.670928 0.335804 0.605926 O\n0.833865 0.668452 0.095465 O\n0.958535 0.479142 0.841208 O\n0.833964 0.166634 0.095636 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-Li-Mn-O-Sn",
"density": 4.828714094674772,
"density_atomic": 0.08989440520073391,
"volume": 311.47655894130554,
"volume_molar": 6.699127433517781,
"formula_full": "Li4 Mn2 Cr3 Sn3 O16",
"formula_reduced": "Li4Mn2Cr3Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -206.76752612,
"energy_per_atom": -7.384554504285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.44252612,
"band_gap": 0.0398999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0015327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.070000Z",
"spacegroup": 8
},
{
"id": "mp-1215180",
"created_at": "2022-09-04T14:43:07.765437Z",
"structure_string": "Zr1 Ti1 N2\n1.0\n3.158743 0.000000 0.000000\n0.000000 3.158743 0.000000\n0.000000 0.000000 4.459663\nZr Ti N\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Ti",
"N"
],
"chemical_system": "N-Ti-Zr",
"density": 6.236003580857662,
"density_atomic": 0.08989372238377152,
"volume": 44.49698926609494,
"volume_molar": 6.699178318915822,
"formula_full": "Zr1 Ti1 N2",
"formula_reduced": "ZrTiN2",
"formula_anonymous": "ABC2",
"energy": -40.28294741,
"energy_per_atom": -10.0707368525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.56094741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.925000Z",
"spacegroup": 123
},
{
"id": "mp-1178256",
"created_at": "2022-09-04T14:48:16.933857Z",
"structure_string": "Fe10 O14 F6\n1.0\n4.679996 0.000000 0.000000\n0.000000 4.687229 0.000000\n0.000000 0.000000 15.213682\nFe O F\n10 14 6\ndirect\n0.780774 0.009391 0.806021 Fe\n0.768692 0.010648 0.000000 Fe\n0.780774 0.009391 0.193979 Fe\n0.759677 0.978153 0.399434 Fe\n0.759677 0.978153 0.600566 Fe\n0.240323 0.478153 0.899434 Fe\n0.219226 0.509391 0.306021 Fe\n0.240323 0.478153 0.100566 Fe\n0.231308 0.510648 0.500000 Fe\n0.219226 0.509391 0.693979 Fe\n0.952518 0.802450 0.904058 O\n0.952518 0.802450 0.095942 O\n0.937723 0.815781 0.296894 O\n0.930666 0.802526 0.500000 O\n0.937723 0.815781 0.703106 O\n0.062277 0.315781 0.796894 O\n0.069334 0.302526 0.000000 O\n0.062277 0.315781 0.203106 O\n0.047482 0.302450 0.404058 O\n0.047482 0.302450 0.595942 O\n0.434887 0.691883 0.402148 O\n0.434887 0.691883 0.597852 O\n0.565113 0.191883 0.902148 O\n0.565113 0.191883 0.097852 O\n0.450383 0.700054 0.798730 F\n0.452004 0.691397 0.000000 F\n0.450383 0.700054 0.201270 F\n0.549617 0.200054 0.298730 F\n0.549617 0.200054 0.701270 F\n0.547996 0.191397 0.500000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.460365723918514,
"density_atomic": 0.0898928741872828,
"volume": 333.7305684263472,
"volume_molar": 6.699241529927581,
"formula_full": "Fe10 O14 F6",
"formula_reduced": "Fe5O7F3",
"formula_anonymous": "A3B5C7",
"energy": -218.0204434,
"energy_per_atom": -7.267348113333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.0704434,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:45.360000Z",
"spacegroup": 31
},
{
"id": "mp-1227152",
"created_at": "2022-09-04T14:48:12.969539Z",
"structure_string": "Ca2 Tm2 Mn4 O12\n1.0\n5.312668 0.000000 0.000000\n0.000000 5.551916 0.000000\n0.000000 0.000000 7.543149\nCa Tm Mn O\n2 2 4 12\ndirect\n0.511391 0.194679 0.500000 Ca\n0.011391 0.805321 0.000000 Ca\n0.981013 0.680348 0.500000 Tm\n0.481013 0.319652 0.000000 Tm\n0.499391 0.754854 0.749774 Mn\n0.999391 0.245146 0.249774 Mn\n0.499391 0.754854 0.250226 Mn\n0.999391 0.245146 0.750226 Mn\n0.389047 0.778332 0.500000 O\n0.087208 0.286628 0.500000 O\n0.587208 0.713372 0.000000 O\n0.889047 0.221668 0.000000 O\n0.707124 0.459557 0.701462 O\n0.809155 0.942193 0.302980 O\n0.309155 0.057807 0.197020 O\n0.207124 0.540443 0.798538 O\n0.309155 0.057807 0.802980 O\n0.207124 0.540443 0.201462 O\n0.707124 0.459557 0.298538 O\n0.809155 0.942193 0.697020 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Tm",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Tm",
"density": 6.192959824268081,
"density_atomic": 0.08989214544584449,
"volume": 222.48884928493553,
"volume_molar": 6.699295839621535,
"formula_full": "Ca2 Tm2 Mn4 O12",
"formula_reduced": "CaTmMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -164.89325894,
"energy_per_atom": -8.244662947,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.97725894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.070671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.510000Z",
"spacegroup": 31
},
{
"id": "mp-773136",
"created_at": "2022-09-04T14:39:09.050800Z",
"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.568773 0.000000 0.000000\n0.120420 6.197368 0.000000\n0.213591 0.043484 10.314917\nLi Cu P O\n4 8 4 16\ndirect\n0.146773 0.000015 0.248249 Li\n0.156634 0.001989 0.751804 Li\n0.326784 0.251791 0.998784 Li\n0.675192 0.254184 0.757368 Li\n0.366440 0.264929 0.488448 Cu\n0.658868 0.278169 0.260714 Cu\n0.770442 0.511747 0.011213 Cu\n0.761951 0.496278 0.503355 Cu\n0.651703 0.719248 0.262493 Cu\n0.652874 0.717025 0.770606 Cu\n0.356417 0.737670 0.493579 Cu\n0.355646 0.740769 0.993426 Cu\n0.839282 0.012396 0.997320 P\n0.847386 0.999686 0.506589 P\n0.175902 0.491948 0.750284 P\n0.176485 0.499584 0.243075 P\n0.847198 0.006644 0.356194 O\n0.105764 0.996084 0.560466 O\n0.839970 0.004101 0.847043 O\n0.097466 0.017170 0.051342 O\n0.703119 0.197812 0.566155 O\n0.682127 0.212170 0.043434 O\n0.317647 0.293736 0.805153 O\n0.300347 0.284695 0.291394 O\n0.180507 0.497402 0.093474 O\n0.916794 0.501439 0.301007 O\n0.180151 0.491806 0.599516 O\n0.910550 0.487413 0.802518 O\n0.297121 0.710346 0.292107 O\n0.294637 0.708916 0.796455 O\n0.704241 0.799567 0.557497 O\n0.703586 0.813267 0.056345 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.272876154308611,
"density_atomic": 0.0898912542467163,
"volume": 355.98568813126724,
"volume_molar": 6.699362257724852,
"formula_full": "Li4 Cu8 P4 O16",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -200.53875725,
"energy_per_atom": -6.2668361640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.54675725,
"band_gap": 0.6086,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007277,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.116000Z",
"spacegroup": 1
},
{
"id": "mp-1033978",
"created_at": "2022-09-04T14:40:17.333031Z",
"structure_string": "K1 Rb1 Mg14 O15\n1.0\n8.602220 0.000000 0.000000\n0.000000 8.941342 0.000000\n0.000000 0.000000 4.483661\nK Rb Mg O\n1 1 14 15\ndirect\n0.982403 0.000000 0.000000 K\n0.110464 0.500000 0.000000 Rb\n0.496056 0.000000 0.000000 Mg\n0.518809 0.500000 0.000000 Mg\n0.995843 0.249075 0.500000 Mg\n0.995843 0.750925 0.500000 Mg\n0.495903 0.254589 0.500000 Mg\n0.495903 0.745411 0.500000 Mg\n0.246666 0.000000 0.500000 Mg\n0.253416 0.500000 0.500000 Mg\n0.740189 0.000000 0.500000 Mg\n0.769213 0.500000 0.500000 Mg\n0.240658 0.215922 -0.000000 Mg\n0.240658 0.784078 0.000000 Mg\n0.758529 0.261376 0.000000 Mg\n0.758529 0.738624 0.000000 Mg\n0.271166 0.000000 0.000000 O\n0.714438 0.000000 0.000000 O\n0.741747 0.500000 0.000000 O\n0.246383 0.260400 0.500000 O\n0.246383 0.739600 0.500000 O\n0.744032 0.252527 0.500000 O\n0.744032 0.747473 0.500000 O\n0.011364 0.000000 0.500000 O\n0.004437 0.500000 0.500000 O\n0.490024 0.000000 0.500000 O\n0.484182 0.500000 0.500000 O\n0.999216 0.258997 0.000000 O\n0.999216 0.741003 -0.000000 O\n0.477149 0.270251 0.000000 O\n0.477149 0.729749 0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Rb",
"Mg",
"O"
],
"chemical_system": "K-Mg-O-Rb",
"density": 3.393795506776954,
"density_atomic": 0.08989088842432519,
"volume": 344.86253883337025,
"volume_molar": 6.699389521630716,
"formula_full": "K1 Rb1 Mg14 O15",
"formula_reduced": "KRbMg14O15",
"formula_anonymous": "ABC14D15",
"energy": -177.58984015,
"energy_per_atom": -5.728704520967741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.28484015,
"band_gap": 3.2808,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.060000Z",
"spacegroup": 25
},
{
"id": "mp-1222369",
"created_at": "2022-09-04T14:41:49.093451Z",
"structure_string": "Li2 Co2 Ni2 F12\n1.0\n4.702824 0.000000 0.000000\n0.000000 4.702824 0.000000\n0.000000 0.000000 9.054058\nLi Co Ni F\n2 2 2 12\ndirect\n0.500000 0.500000 0.165811 Li\n0.000000 0.000000 0.665811 Li\n0.500000 0.500000 0.498700 Co\n0.000000 0.000000 0.998700 Co\n0.500000 0.500000 0.836433 Ni\n0.000000 0.000000 0.336432 Ni\n0.192619 0.807381 0.159053 F\n0.807381 0.192619 0.159053 F\n0.307381 0.307381 0.659053 F\n0.692619 0.692619 0.659053 F\n0.805069 0.194931 0.841315 F\n0.194931 0.805069 0.841315 F\n0.694931 0.694931 0.341315 F\n0.305069 0.305069 0.341315 F\n0.204702 0.795298 0.499160 F\n0.795298 0.204702 0.499160 F\n0.295298 0.295298 0.999160 F\n0.704702 0.704702 0.999160 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"F"
],
"chemical_system": "Co-F-Li-Ni",
"density": 3.9565110238026104,
"density_atomic": 0.08989008293337192,
"volume": 200.24455882794,
"volume_molar": 6.699449553810863,
"formula_full": "Li2 Co2 Ni2 F12",
"formula_reduced": "LiCoNiF6",
"formula_anonymous": "ABCD6",
"energy": -96.78432834,
"energy_per_atom": -5.37690713,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.88232834000002,
"band_gap": 1.7138999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.813000Z",
"spacegroup": 102
}
]
}