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=-band_gap&page=8",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=6",
"results": [
{
"id": "mp-6134",
"created_at": "2022-09-04T14:46:13.436294Z",
"structure_string": "Li2 Ca2 Al2 F12\n1.0\n2.541589 -4.402162 0.000000\n2.541589 4.402162 0.000000\n0.000000 0.000000 9.749555\nLi Ca Al F\n2 2 2 12\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.375818 0.031324 0.143129 F\n0.624182 0.655506 0.643129 F\n0.344494 0.968676 0.643129 F\n0.031324 0.375818 0.643129 F\n0.968676 0.624182 0.356871 F\n0.968676 0.344494 0.143129 F\n0.655506 0.624182 0.143129 F\n0.655506 0.031324 0.356871 F\n0.031324 0.655506 0.856871 F\n0.375818 0.344494 0.356871 F\n0.624182 0.968676 0.856871 F\n0.344494 0.375818 0.856871 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Ca",
"Al",
"F"
],
"chemical_system": "Al-Ca-F-Li",
"density": 2.861738337852177,
"density_atomic": 0.0825061596941919,
"volume": 218.16552929765228,
"volume_molar": 7.299019591168699,
"formula_full": "Li2 Ca2 Al2 F12",
"formula_reduced": "LiCaAlF6",
"formula_anonymous": "ABCD6",
"energy": -107.95168206,
"energy_per_atom": -5.99731567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.40768206,
"band_gap": 7.631600000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.35e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.555000Z",
"spacegroup": 163
},
{
"id": "mp-4057",
"created_at": "2022-09-04T14:44:58.079891Z",
"structure_string": "Cs4 B4 F16\n1.0\n5.950043 0.000000 0.000000\n0.000000 7.789349 0.000000\n0.000000 0.000000 9.800287\nCs B F\n4 4 16\ndirect\n0.250000 0.838509 0.691102 Cs\n0.750000 0.161491 0.308898 Cs\n0.750000 0.338509 0.808898 Cs\n0.250000 0.661491 0.191102 Cs\n0.250000 0.197962 0.052317 B\n0.250000 0.302038 0.552317 B\n0.750000 0.697962 0.447683 B\n0.750000 0.802038 0.947683 B\n0.555352 0.802430 0.428182 F\n0.944648 0.697570 0.928182 F\n0.444648 0.302430 0.071818 F\n0.055352 0.197570 0.571818 F\n0.250000 0.368263 0.418328 F\n0.750000 0.631737 0.581673 F\n0.750000 0.868263 0.081672 F\n0.250000 0.131737 0.918327 F\n0.250000 0.064098 0.150000 F\n0.750000 0.935902 0.850000 F\n0.750000 0.564098 0.350000 F\n0.250000 0.435902 0.650000 F\n0.055352 0.302430 0.071818 F\n0.555352 0.697570 0.928182 F\n0.944648 0.802430 0.428182 F\n0.444648 0.197570 0.571818 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cs",
"B",
"F"
],
"chemical_system": "B-Cs-F",
"density": 3.2129131020698156,
"density_atomic": 0.05283858520569398,
"volume": 454.2135241996168,
"volume_molar": 11.39724074094066,
"formula_full": "Cs4 B4 F16",
"formula_reduced": "CsBF4",
"formula_anonymous": "ABC4",
"energy": -140.51585520999998,
"energy_per_atom": -5.854827300416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.12385521,
"band_gap": 7.6306,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.267000Z",
"spacegroup": 62
},
{
"id": "mp-556996",
"created_at": "2022-09-04T14:43:25.007910Z",
"structure_string": "K6 Li3 Al3 F18\n1.0\n2.847097 -4.931317 0.000000\n2.847097 4.931317 0.000000\n0.000000 0.000000 13.931364\nK Li Al F\n6 3 3 18\ndirect\n0.666667 0.333333 0.411180 K\n0.000000 0.000000 0.747679 K\n0.666667 0.333333 0.106443 K\n0.000000 0.000000 0.252321 K\n0.333333 0.666667 0.588820 K\n0.333333 0.666667 0.893557 K\n0.666667 0.333333 0.856777 Li\n0.333333 0.666667 0.143223 Li\n0.000000 0.000000 0.500000 Li\n0.333333 0.666667 0.338663 Al\n0.666667 0.333333 0.661337 Al\n0.000000 0.000000 0.000000 Al\n0.306383 0.153192 0.924166 F\n0.481143 0.518857 0.257887 F\n0.518857 0.481143 0.742113 F\n0.693617 0.846808 0.075834 F\n0.179644 0.359289 0.412906 F\n0.153192 0.306383 0.075834 F\n0.820356 0.179644 0.587094 F\n0.179644 0.820356 0.412906 F\n0.846808 0.693617 0.924166 F\n0.481143 0.962286 0.257887 F\n0.518857 0.037714 0.742113 F\n0.037714 0.518857 0.257887 F\n0.962286 0.481143 0.742113 F\n0.846808 0.153192 0.924166 F\n0.359289 0.179644 0.587094 F\n0.640711 0.820356 0.412906 F\n0.820356 0.640711 0.587094 F\n0.153192 0.846808 0.075834 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"K",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-K-Li",
"density": 2.8793897385162643,
"density_atomic": 0.07668888694026231,
"volume": 391.19096908224583,
"volume_molar": 7.85269026618031,
"formula_full": "K6 Li3 Al3 F18",
"formula_reduced": "K2LiAlF6",
"formula_anonymous": "ABC2D6",
"energy": -162.13369612,
"energy_per_atom": -5.404456537333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.81769612,
"band_gap": 7.6292,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.69e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.249000Z",
"spacegroup": 164
},
{
"id": "mp-6604",
"created_at": "2022-09-04T14:44:18.631985Z",
"structure_string": "Na4 Li2 Al2 F12\n1.0\n5.444910 0.000000 0.000000\n0.000000 5.332413 0.000000\n0.000000 5.317711 7.582616\nNa Li Al F\n4 2 2 12\ndirect\n0.956120 0.760050 0.249690 Na\n0.043880 0.239950 0.750310 Na\n0.543880 0.760050 0.749690 Na\n0.456120 0.239950 0.250310 Na\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.023113 0.345205 0.234466 F\n0.476887 0.345205 0.734466 F\n0.976887 0.654795 0.765534 F\n0.523113 0.654795 0.265534 F\n0.193009 0.184624 0.039002 F\n0.224892 0.732550 0.456290 F\n0.806991 0.815376 0.960998 F\n0.306991 0.184624 0.539002 F\n0.693009 0.815376 0.460998 F\n0.775108 0.267450 0.543710 F\n0.275108 0.732550 0.956290 F\n0.724892 0.267450 0.043710 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Na",
"density": 2.9248698669761746,
"density_atomic": 0.09084404182922148,
"volume": 220.15753149334964,
"volume_molar": 6.629098220135422,
"formula_full": "Na4 Li2 Al2 F12",
"formula_reduced": "Na2LiAlF6",
"formula_anonymous": "ABC2D6",
"energy": -108.05135104,
"energy_per_atom": -5.402567552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.50735104,
"band_gap": 7.6173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.603000Z",
"spacegroup": 14
},
{
"id": "mp-254",
"created_at": "2022-09-04T14:48:10.783772Z",
"structure_string": "Nd6 F18\n1.0\n3.544094 -6.138551 0.000000\n3.544094 6.138551 0.000000\n0.000000 0.000000 7.276727\nNd F\n6 18\ndirect\n0.344250 0.344250 0.750000 Nd\n0.000000 0.655750 0.750000 Nd\n0.655750 0.000000 0.750000 Nd\n0.655750 0.655750 0.250000 Nd\n0.000000 0.344250 0.250000 Nd\n0.344250 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.333333 0.666667 0.816801 F\n0.666667 0.333333 0.683199 F\n0.666667 0.333333 0.183199 F\n0.333333 0.666667 0.316801 F\n0.308786 0.936589 0.580144 F\n0.063411 0.372197 0.580144 F\n0.627803 0.691214 0.580144 F\n0.372197 0.063411 0.919856 F\n0.691214 0.627803 0.919856 F\n0.936589 0.308786 0.919856 F\n0.691214 0.063411 0.419856 F\n0.936589 0.627803 0.419856 F\n0.372197 0.308786 0.419856 F\n0.627803 0.936589 0.080144 F\n0.308786 0.372197 0.080144 F\n0.063411 0.691214 0.080144 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Nd",
"F"
],
"chemical_system": "F-Nd",
"density": 6.332445437648875,
"density_atomic": 0.07580084790386586,
"volume": 316.61914956990864,
"volume_molar": 7.9446878584228475,
"formula_full": "Nd6 F18",
"formula_reduced": "NdF3",
"formula_anonymous": "AB3",
"energy": -169.04786348,
"energy_per_atom": -7.043660978333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.73186348,
"band_gap": 7.6164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.339000Z",
"spacegroup": 165
},
{
"id": "mp-9371",
"created_at": "2022-09-04T14:43:56.108056Z",
"structure_string": "Er4 F12\n1.0\n4.739569 0.000000 0.000000\n0.000000 6.133618 0.000000\n0.000000 0.000000 6.851952\nEr F\n4 12\ndirect\n0.960947 0.635296 0.750000 Er\n0.460947 0.864704 0.250000 Er\n0.539053 0.135296 0.750000 Er\n0.039053 0.364704 0.250000 Er\n0.348795 0.161325 0.436298 F\n0.848795 0.338675 0.563702 F\n0.151205 0.661325 0.063702 F\n0.651205 0.838675 0.936298 F\n0.630893 0.535456 0.250000 F\n0.130893 0.964544 0.750000 F\n0.869107 0.035456 0.250000 F\n0.369107 0.464544 0.750000 F\n0.348795 0.161325 0.063702 F\n0.848795 0.338675 0.936298 F\n0.151205 0.661325 0.436298 F\n0.651205 0.838675 0.563702 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Er",
"F"
],
"chemical_system": "Er-F",
"density": 7.477902632605891,
"density_atomic": 0.08032488190792861,
"volume": 199.19108027248393,
"volume_molar": 7.4972295221084835,
"formula_full": "Er4 F12",
"formula_reduced": "ErF3",
"formula_anonymous": "AB3",
"energy": -112.75505628,
"energy_per_atom": -7.0471910175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.21105628,
"band_gap": 7.6163,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.411000Z",
"spacegroup": 62
},
{
"id": "mp-2651",
"created_at": "2022-09-04T14:46:56.984891Z",
"structure_string": "Pr6 F18\n1.0\n3.573243 -6.189038 0.000000\n3.573243 6.189038 0.000000\n0.000000 0.000000 7.334514\nPr F\n6 18\ndirect\n0.656047 0.656047 0.750000 Pr\n0.000000 0.343953 0.750000 Pr\n0.343953 0.000000 0.750000 Pr\n0.343953 0.343953 0.250000 Pr\n0.000000 0.656047 0.250000 Pr\n0.656047 0.000000 0.250000 Pr\n0.000000 0.000000 0.750000 F\n0.000000 0.000000 0.250000 F\n0.333333 0.666667 0.683052 F\n0.666667 0.333333 0.816948 F\n0.666667 0.333333 0.316948 F\n0.333333 0.666667 0.183052 F\n0.371670 0.062391 0.080475 F\n0.937609 0.309279 0.080475 F\n0.690721 0.628330 0.080475 F\n0.309279 0.937609 0.419525 F\n0.628330 0.690721 0.419525 F\n0.062391 0.371670 0.419525 F\n0.628330 0.937609 0.919525 F\n0.062391 0.690721 0.919525 F\n0.309279 0.371670 0.919525 F\n0.690721 0.062391 0.580475 F\n0.371670 0.309279 0.580475 F\n0.937609 0.628330 0.580475 F\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Pr",
"F"
],
"chemical_system": "F-Pr",
"density": 6.078065544096239,
"density_atomic": 0.0739816824106219,
"volume": 324.4046258206505,
"volume_molar": 8.140042999529532,
"formula_full": "Pr6 F18",
"formula_reduced": "PrF3",
"formula_anonymous": "AB3",
"energy": -168.97845795,
"energy_per_atom": -7.040769081250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.66245795,
"band_gap": 7.5968,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002433,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.386000Z",
"spacegroup": 165
},
{
"id": "mp-1188485",
"created_at": "2022-09-04T14:39:07.640586Z",
"structure_string": "Li4 B2 F10\n1.0\n-2.627028 2.627028 6.053195\n2.627028 -2.627028 6.053195\n2.627028 2.627028 -6.053195\nLi B F\n4 2 10\ndirect\n0.375000 0.125000 0.750000 Li\n0.875000 0.625000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.375000 0.625000 0.250000 Li\n0.000000 0.000000 0.000000 B\n0.750000 0.250000 0.500000 B\n0.250000 0.750000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.066619 0.844925 0.778307 F\n0.594925 0.316619 0.278307 F\n0.038312 0.316619 0.721693 F\n0.066619 0.288312 0.221693 F\n0.683381 0.405075 0.721693 F\n0.155075 0.933381 0.221693 F\n0.711688 0.933381 0.778307 F\n0.683381 0.961688 0.278307 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"B",
"F"
],
"chemical_system": "B-F-Li",
"density": 2.3787281709925074,
"density_atomic": 0.09575157431867433,
"volume": 167.0990802380942,
"volume_molar": 6.289338637877109,
"formula_full": "Li4 B2 F10",
"formula_reduced": "Li2BF5",
"formula_anonymous": "AB2C5",
"energy": -91.26408866,
"energy_per_atom": -5.70400554125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.64408866,
"band_gap": 7.5703,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003767,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.067000Z",
"spacegroup": 141
},
{
"id": "mp-16557",
"created_at": "2022-09-04T14:42:03.013777Z",
"structure_string": "Sr8 Al8 F40\n1.0\n7.547917 0.000000 0.000000\n0.000000 9.071044 0.000000\n0.000000 8.254171 10.859717\nSr Al F\n8 8 40\ndirect\n0.220740 0.679722 0.638175 Sr\n0.720740 0.320278 0.861825 Sr\n0.779260 0.320278 0.361825 Sr\n0.279260 0.679722 0.138175 Sr\n0.277565 0.240579 0.538126 Sr\n0.777565 0.759421 0.961874 Sr\n0.722435 0.759421 0.461874 Sr\n0.222435 0.240579 0.038126 Sr\n0.293996 0.797576 0.835113 Al\n0.793996 0.202424 0.664887 Al\n0.706004 0.202424 0.164887 Al\n0.206004 0.797576 0.335113 Al\n0.199902 0.196161 0.813002 Al\n0.699902 0.803839 0.686998 Al\n0.800098 0.803839 0.186998 Al\n0.300098 0.196161 0.313002 Al\n0.935179 0.651693 0.168196 F\n0.435179 0.348307 0.331804 F\n0.064821 0.348307 0.831804 F\n0.564821 0.651693 0.668196 F\n0.492299 0.863336 0.728859 F\n0.992299 0.136664 0.771141 F\n0.507701 0.136664 0.271141 F\n0.007701 0.863336 0.228859 F\n0.446005 0.729114 0.957638 F\n0.946005 0.270886 0.542362 F\n0.553995 0.270886 0.042362 F\n0.053995 0.729114 0.457638 F\n0.392871 0.274340 0.851552 F\n0.892871 0.725660 0.648448 F\n0.607129 0.725660 0.148448 F\n0.107129 0.274340 0.351552 F\n0.187896 0.042872 0.285945 F\n0.687896 0.957128 0.214055 F\n0.812104 0.957128 0.714055 F\n0.312104 0.042872 0.785945 F\n0.261684 0.383284 0.152373 F\n0.761684 0.616716 0.347627 F\n0.738316 0.616716 0.847627 F\n0.238316 0.383284 0.652373 F\n0.330744 0.901040 0.195282 F\n0.830744 0.098960 0.304718 F\n0.669256 0.098960 0.804718 F\n0.169256 0.901040 0.695282 F\n0.390924 0.743704 0.436283 F\n0.890924 0.256296 0.063717 F\n0.609076 0.256296 0.563717 F\n0.109076 0.743704 0.936283 F\n0.218132 0.577001 0.362511 F\n0.718132 0.422999 0.137489 F\n0.781868 0.422999 0.637489 F\n0.281868 0.577001 0.862511 F\n0.682053 0.988092 0.525409 F\n0.182053 0.011908 0.974591 F\n0.317947 0.011908 0.474591 F\n0.817947 0.988092 0.025409 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.744674819532674,
"density_atomic": 0.07531563286923969,
"volume": 743.5375348597973,
"volume_molar": 7.995870884409119,
"formula_full": "Sr8 Al8 F40",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -346.41565177,
"energy_per_atom": -6.185993781607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.93565177,
"band_gap": 7.5699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.579000Z",
"spacegroup": 14
},
{
"id": "mp-707009",
"created_at": "2022-09-04T14:41:22.764521Z",
"structure_string": "B4 H8 O4 F12\n1.0\n7.915736 0.000000 0.000000\n0.000000 5.488395 0.000000\n0.000000 5.292235 7.310963\nB H O F\n4 8 4 12\ndirect\n0.192362 0.107501 0.869613 B\n0.307638 0.107501 0.369613 B\n0.807638 0.892499 0.130387 B\n0.692362 0.892499 0.630387 B\n0.436789 0.191119 0.735068 H\n0.063211 0.191119 0.235068 H\n0.563211 0.808881 0.264932 H\n0.936789 0.808881 0.764932 H\n0.335384 0.503120 0.666597 H\n0.164616 0.503120 0.166597 H\n0.664616 0.496880 0.333403 H\n0.835384 0.496880 0.833403 H\n0.355141 0.285846 0.768927 O\n0.144859 0.285846 0.268927 O\n0.644859 0.714154 0.231073 O\n0.855141 0.714154 0.731073 O\n0.113339 0.271741 0.921127 F\n0.386661 0.271741 0.421127 F\n0.886661 0.728259 0.078873 F\n0.613339 0.728259 0.578873 F\n0.092861 0.079140 0.752252 F\n0.407139 0.079140 0.252252 F\n0.907139 0.920860 0.247748 F\n0.592861 0.920860 0.747748 F\n0.250832 0.825051 0.019626 F\n0.249168 0.825051 0.519626 F\n0.749168 0.174949 0.980374 F\n0.750832 0.174949 0.480374 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"B",
"H",
"O",
"F"
],
"chemical_system": "B-F-H-O",
"density": 1.7947083755543893,
"density_atomic": 0.08815496631897356,
"volume": 317.62249104249923,
"volume_molar": 6.83131196285632,
"formula_full": "B4 H8 O4 F12",
"formula_reduced": "BH2OF3",
"formula_anonymous": "ABC2D3",
"energy": -163.49654308,
"energy_per_atom": -5.839162252857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.20454308,
"band_gap": 7.567699999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044114,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.213000Z",
"spacegroup": 14
},
{
"id": "mp-1210003",
"created_at": "2022-09-04T14:44:10.735876Z",
"structure_string": "Na2 Li2 Ho4 F16\n1.0\n4.158454 -5.242815 0.000000\n4.158454 5.242815 0.000000\n0.000000 0.000000 7.040261\nNa Li Ho F\n2 2 4 16\ndirect\n0.656568 0.656568 0.250000 Na\n0.343432 0.343432 0.750000 Na\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.075898 0.449904 0.250000 Ho\n0.924102 0.550096 0.750000 Ho\n0.449904 0.075898 0.250000 Ho\n0.550096 0.924102 0.750000 Ho\n0.086264 0.086264 0.250000 F\n0.913736 0.913736 0.750000 F\n0.933865 0.659575 0.051227 F\n0.066135 0.340425 0.948773 F\n0.659575 0.933865 0.448773 F\n0.340425 0.066135 0.551227 F\n0.390544 0.390544 0.250000 F\n0.609456 0.609456 0.750000 F\n0.745975 0.305299 0.250000 F\n0.254025 0.694701 0.750000 F\n0.305299 0.745975 0.250000 F\n0.694701 0.254025 0.750000 F\n0.066135 0.340425 0.551227 F\n0.933865 0.659575 0.448773 F\n0.340425 0.066135 0.948773 F\n0.659575 0.933865 0.051227 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ho",
"F"
],
"chemical_system": "F-Ho-Li-Na",
"density": 5.536637043651176,
"density_atomic": 0.07818006931822329,
"volume": 306.98361115939497,
"volume_molar": 7.702910489229097,
"formula_full": "Na2 Li2 Ho4 F16",
"formula_reduced": "NaLiHo2F8",
"formula_anonymous": "ABC2D8",
"energy": -152.04316412,
"energy_per_atom": -6.335131838333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.65116412,
"band_gap": 7.5674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003145,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.791000Z",
"spacegroup": 63
},
{
"id": "mp-1193222",
"created_at": "2022-09-04T14:41:55.786485Z",
"structure_string": "Li3 Mg3 Al3 F18\n1.0\n4.230089 -7.326730 0.000000\n4.230089 7.326730 0.000000\n0.000000 0.000000 4.575005\nLi Mg Al F\n3 3 3 18\ndirect\n0.300436 0.300436 0.500000 Li\n0.000000 0.699564 0.500000 Li\n0.699564 0.000000 0.500000 Li\n0.642443 0.642443 0.000000 Mg\n0.000000 0.357557 0.000000 Mg\n0.357557 0.000000 0.000000 Mg\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.494334 Al\n0.666667 0.333333 0.505666 Al\n0.095899 0.208582 0.217810 F\n0.112683 0.904101 0.217810 F\n0.791418 0.887317 0.217810 F\n0.887317 0.791418 0.782190 F\n0.904101 0.112683 0.782190 F\n0.208582 0.095899 0.782190 F\n0.444092 0.872240 0.266657 F\n0.428149 0.555908 0.266657 F\n0.127760 0.571851 0.266657 F\n0.571851 0.127760 0.733343 F\n0.555908 0.428149 0.733343 F\n0.872240 0.444092 0.733343 F\n0.219042 0.460497 0.719476 F\n0.241454 0.780958 0.719476 F\n0.539503 0.758546 0.719476 F\n0.758546 0.539503 0.280524 F\n0.780958 0.241454 0.280524 F\n0.460497 0.219042 0.280524 F\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Mg",
"density": 3.025293581908551,
"density_atomic": 0.09520998638381546,
"volume": 283.58369773477534,
"volume_molar": 6.32511461111152,
"formula_full": "Li3 Mg3 Al3 F18",
"formula_reduced": "LiMgAlF6",
"formula_anonymous": "ABCD6",
"energy": -156.59982054,
"energy_per_atom": -5.799993353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.28382054,
"band_gap": 7.5661,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005118,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.535000Z",
"spacegroup": 150
}
]
}