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=28",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=26",
"results": [
{
"id": "mp-5046",
"created_at": "2022-09-04T14:46:55.624102Z",
"structure_string": "Be1 S1 O4\n1.0\n-2.298400 2.298400 3.483629\n2.298400 -2.298400 3.483629\n2.298400 2.298400 -3.483629\nBe S O\n1 1 4\ndirect\n0.250000 0.750000 0.500000 Be\n0.000000 0.000000 0.000000 S\n0.646209 0.753277 0.639111 O\n0.992902 0.353791 0.107068 O\n0.114166 0.007098 0.360889 O\n0.246723 0.885834 0.892932 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Be",
"S",
"O"
],
"chemical_system": "Be-O-S",
"density": 2.370306353181785,
"density_atomic": 0.08150948250237178,
"volume": 73.61106727460097,
"volume_molar": 7.388270143691276,
"formula_full": "Be1 S1 O4",
"formula_reduced": "BeSO4",
"formula_anonymous": "ABC4",
"energy": -41.48368436,
"energy_per_atom": -6.913947393333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.73568436,
"band_gap": 6.9301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003097,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.138000Z",
"spacegroup": 82
},
{
"id": "mp-768222",
"created_at": "2022-09-04T14:41:10.312777Z",
"structure_string": "Ba1 Y2 F8\n1.0\n-2.713057 2.713057 6.782722\n2.713057 -2.713057 6.782722\n2.713057 2.713057 -6.782722\nBa Y F\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.313930 0.313930 0.000000 Y\n0.686070 0.686070 0.000000 Y\n0.808093 0.402330 0.046750 F\n0.408121 0.389701 0.411698 F\n0.238658 0.191907 0.594237 F\n0.597670 0.644421 0.405763 F\n0.003576 0.591879 0.981580 F\n0.610299 0.021997 0.018420 F\n0.355579 0.761342 0.953250 F\n0.978003 0.996424 0.588302 F\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 3.8841967807744,
"density_atomic": 0.05508214450855214,
"volume": 199.70173816112268,
"volume_molar": 10.933017974754039,
"formula_full": "Ba1 Y2 F8",
"formula_reduced": "BaY2F8",
"formula_anonymous": "AB2C8",
"energy": -77.53995503,
"energy_per_atom": -7.049086820909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.84395503,
"band_gap": 6.9301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.440000Z",
"spacegroup": 82
},
{
"id": "mp-1202587",
"created_at": "2022-09-04T14:45:34.986239Z",
"structure_string": "K4 Ho8 F28\n1.0\n4.023665 7.215656 0.000000\n-4.023665 7.215656 0.000000\n0.000000 6.928851 9.811645\nK Ho F\n4 8 28\ndirect\n0.222481 0.222481 0.345161 K\n0.253698 0.253698 0.981353 K\n0.755145 0.755145 0.651681 K\n0.730057 0.730057 0.020915 K\n0.733712 0.252309 0.998129 Ho\n0.252309 0.733712 0.998129 Ho\n0.750495 0.750495 0.320168 Ho\n0.755004 0.229957 0.318789 Ho\n0.229957 0.755004 0.318789 Ho\n0.752018 0.227107 0.680674 Ho\n0.227107 0.752018 0.680674 Ho\n0.232915 0.232915 0.677203 Ho\n0.331356 0.854144 0.084303 F\n0.854144 0.331356 0.084303 F\n0.660285 0.123352 0.914404 F\n0.123352 0.660285 0.914404 F\n0.343908 0.876734 0.761708 F\n0.876734 0.343908 0.761708 F\n0.887848 0.887848 0.747854 F\n0.388696 0.388696 0.069188 F\n0.877628 0.877628 0.379541 F\n0.486774 0.819013 0.498476 F\n0.819013 0.486774 0.498476 F\n0.635438 0.113602 0.234901 F\n0.113602 0.635438 0.234901 F\n0.104059 0.104059 0.617542 F\n0.597370 0.597370 0.922786 F\n0.494861 0.160788 0.499409 F\n0.160788 0.494861 0.499409 F\n0.492743 0.837171 0.260652 F\n0.837171 0.492743 0.260652 F\n0.488361 0.152567 0.737415 F\n0.152567 0.488361 0.737415 F\n0.489088 0.489088 0.736419 F\n0.498017 0.498017 0.269532 F\n0.810328 0.169681 0.499984 F\n0.169681 0.810328 0.499984 F\n0.888161 0.888161 0.087341 F\n0.093485 0.093485 0.250231 F\n0.098945 0.098945 0.912594 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Ho",
"F"
],
"chemical_system": "F-Ho-K",
"density": 5.851916943798618,
"density_atomic": 0.07020863564579335,
"volume": 569.7304844635114,
"volume_molar": 8.577492931755648,
"formula_full": "K4 Ho8 F28",
"formula_reduced": "KHo2F7",
"formula_anonymous": "AB2C7",
"energy": -263.48763146,
"energy_per_atom": -6.5871907865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.55163146,
"band_gap": 6.9253,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.304000Z",
"spacegroup": 8
},
{
"id": "mp-1205868",
"created_at": "2022-09-04T14:40:38.915307Z",
"structure_string": "Cs2 Na1 Sm1 F6\n1.0\n-4.645695 -4.645695 0.000000\n-4.645695 0.000000 -4.645695\n0.000000 -4.645695 -4.645695\nCs Na Sm F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sm\n0.757492 0.757492 0.242508 F\n0.242508 0.242508 0.757492 F\n0.757492 0.242508 0.757492 F\n0.242508 0.757492 0.242508 F\n0.242508 0.757492 0.757492 F\n0.757492 0.242508 0.242508 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Sm",
"F"
],
"chemical_system": "Cs-F-Na-Sm",
"density": 4.580477920648433,
"density_atomic": 0.049867537424632985,
"volume": 200.53125773682814,
"volume_molar": 12.07627460871018,
"formula_full": "Cs2 Na1 Sm1 F6",
"formula_reduced": "Cs2NaSmF6",
"formula_anonymous": "ABC2D6",
"energy": -54.85754176,
"energy_per_atom": -5.4857541759999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.08554176,
"band_gap": 6.924799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.471000Z",
"spacegroup": 225
},
{
"id": "mp-34081",
"created_at": "2022-09-04T14:46:13.813072Z",
"structure_string": "Na2 Y2 F8\n1.0\n-2.749004 2.749004 5.411456\n2.749004 -2.749004 5.411456\n2.749004 2.749004 -5.411456\nNa Y F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.000000 0.000000 0.000000 Y\n0.750000 0.250000 0.500000 Y\n0.105974 0.125000 0.480974 F\n0.875000 0.355974 0.980974 F\n0.644026 0.125000 0.019026 F\n0.644026 0.625000 0.519026 F\n0.375000 0.355974 0.480974 F\n0.105974 0.625000 0.980974 F\n0.375000 0.894026 0.019026 F\n0.875000 0.894026 0.519026 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Y",
"F"
],
"chemical_system": "F-Na-Y",
"density": 3.8146624827892306,
"density_atomic": 0.07335950286306564,
"volume": 163.57798964913172,
"volume_molar": 8.209080657540786,
"formula_full": "Na2 Y2 F8",
"formula_reduced": "NaYF4",
"formula_anonymous": "ABC4",
"energy": -78.49289963,
"energy_per_atom": -6.541074969166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.79689963,
"band_gap": 6.9245,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.487000Z",
"spacegroup": 141
},
{
"id": "mp-12309",
"created_at": "2022-09-04T14:42:56.650069Z",
"structure_string": "Cs2 Na1 Al3 F12\n1.0\n6.516458 -3.572807 0.000000\n6.516458 3.572807 0.000000\n4.557579 0.000000 5.870063\nCs Na Al F\n2 1 3 12\ndirect\n0.622989 0.622989 0.622989 Cs\n0.377011 0.377011 0.377011 Cs\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.084754 0.084754 0.617454 F\n0.617454 0.084754 0.084754 F\n0.084754 0.617454 0.084754 F\n0.915246 0.382546 0.915246 F\n0.915246 0.915246 0.382546 F\n0.382546 0.915246 0.915246 F\n0.922540 0.297113 0.297113 F\n0.297113 0.297113 0.922540 F\n0.297113 0.922540 0.297113 F\n0.702887 0.077460 0.702887 F\n0.077460 0.702887 0.702887 F\n0.702887 0.702887 0.077460 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Al",
"F"
],
"chemical_system": "Al-Cs-F-Na",
"density": 3.63126063898787,
"density_atomic": 0.06585345877441008,
"volume": 273.3341624721859,
"volume_molar": 9.144760005134517,
"formula_full": "Cs2 Na1 Al3 F12",
"formula_reduced": "Cs2NaAl3F12",
"formula_anonymous": "AB2C3D12",
"energy": -103.11501083,
"energy_per_atom": -5.728611712777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.57101083,
"band_gap": 6.9175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.64e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.359000Z",
"spacegroup": 166
},
{
"id": "mp-31030",
"created_at": "2022-09-04T14:44:22.144408Z",
"structure_string": "K4 Ho8 F28\n1.0\n4.028000 7.219533 0.000000\n-4.028000 7.219533 0.000000\n0.000000 6.931816 9.820992\nK Ho F\n4 8 28\ndirect\n0.761990 0.761990 0.980811 K\n0.238010 0.238010 0.019189 K\n0.735253 0.735253 0.346999 K\n0.264747 0.264747 0.653001 K\n0.262187 0.736968 0.680413 Ho\n0.240819 0.759181 0.000000 Ho\n0.263032 0.737813 0.319587 Ho\n0.759181 0.240819 0.000000 Ho\n0.736968 0.262187 0.680413 Ho\n0.741780 0.741780 0.678739 Ho\n0.737813 0.263032 0.319587 Ho\n0.258220 0.258220 0.321261 Ho\n0.835806 0.365481 0.084795 F\n0.618511 0.146754 0.236597 F\n0.104046 0.104046 0.926742 F\n0.679020 0.320980 0.500000 F\n0.996684 0.996684 0.730685 F\n0.998728 0.657440 0.738554 F\n0.320980 0.679020 0.500000 F\n0.001272 0.342560 0.261446 F\n0.996387 0.331576 0.498746 F\n0.853246 0.381489 0.763403 F\n0.381489 0.853246 0.763403 F\n0.614420 0.614420 0.618734 F\n0.394467 0.394467 0.087476 F\n0.164194 0.634519 0.915205 F\n0.331576 0.996387 0.498746 F\n0.634519 0.164194 0.915205 F\n0.146754 0.618511 0.236597 F\n0.657440 0.998728 0.738554 F\n0.603118 0.603118 0.251405 F\n0.003316 0.003316 0.269315 F\n0.668424 0.003613 0.501254 F\n0.396882 0.396882 0.748595 F\n0.385580 0.385580 0.381266 F\n0.342560 0.001272 0.261446 F\n0.365481 0.835806 0.084795 F\n0.895954 0.895954 0.073258 F\n0.003613 0.668424 0.501254 F\n0.605533 0.605533 0.912524 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Ho",
"F"
],
"chemical_system": "F-Ho-K",
"density": 5.836919323856357,
"density_atomic": 0.07002870102877931,
"volume": 571.1943733407452,
"volume_molar": 8.599532293944899,
"formula_full": "K4 Ho8 F28",
"formula_reduced": "KHo2F7",
"formula_anonymous": "AB2C7",
"energy": -263.50394151,
"energy_per_atom": -6.58759853775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.56794151,
"band_gap": 6.916099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.720000Z",
"spacegroup": 12
},
{
"id": "mp-29330",
"created_at": "2022-09-04T14:41:18.840718Z",
"structure_string": "K8 H20 F28\n1.0\n8.551202 0.000000 0.000000\n0.000000 8.428409 0.000000\n0.000000 2.067182 9.946898\nK H F\n8 20 28\ndirect\n0.228633 0.864032 0.038679 K\n0.728633 0.635968 0.961321 K\n0.771367 0.135968 0.961321 K\n0.271367 0.364032 0.038679 K\n0.250985 0.500007 0.501978 K\n0.750985 0.999993 0.498022 K\n0.749015 0.499993 0.498022 K\n0.249015 0.000007 0.501978 K\n0.023435 0.123016 0.216502 H\n0.523435 0.376984 0.783498 H\n0.976565 0.876984 0.783498 H\n0.476565 0.623016 0.216502 H\n0.023753 0.519864 0.217263 H\n0.523753 0.980136 0.782737 H\n0.976247 0.480136 0.782737 H\n0.476247 0.019864 0.217263 H\n0.001418 0.711415 0.651870 H\n0.501418 0.788585 0.348130 H\n0.474851 0.287666 0.342885 H\n0.974851 0.212334 0.657115 H\n0.525149 0.712334 0.657115 H\n0.025149 0.787666 0.342885 H\n0.693177 0.318179 0.225638 H\n0.193177 0.181821 0.774362 H\n0.306823 0.681821 0.774362 H\n0.806823 0.818179 0.225638 H\n0.998582 0.288585 0.348130 H\n0.498582 0.211415 0.651870 H\n0.352654 0.288948 0.341915 F\n0.000897 0.849313 0.652123 F\n0.499103 0.349313 0.652123 F\n0.500897 0.650687 0.347877 F\n0.501183 0.922919 0.350796 F\n0.001183 0.577081 0.649204 F\n0.498817 0.077081 0.649204 F\n0.998817 0.422919 0.350796 F\n0.450323 0.079953 0.125671 F\n0.950323 0.420047 0.874329 F\n0.549677 0.920047 0.874329 F\n0.049677 0.579953 0.125671 F\n0.452474 0.608968 0.123339 F\n0.952474 0.891032 0.876661 F\n0.547526 0.391032 0.876661 F\n0.047526 0.108968 0.123339 F\n0.647346 0.711052 0.658085 F\n0.147346 0.788948 0.341915 F\n0.746130 0.343444 0.134157 F\n0.246130 0.156556 0.865843 F\n0.253870 0.656556 0.865843 F\n0.753870 0.843444 0.134157 F\n0.626663 0.285259 0.349374 F\n0.126663 0.214741 0.650626 F\n0.373337 0.714741 0.650626 F\n0.873337 0.785259 0.349374 F\n0.999103 0.150687 0.347877 F\n0.852654 0.211052 0.658085 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"K",
"H",
"F"
],
"chemical_system": "F-H-K",
"density": 2.0033406714913515,
"density_atomic": 0.07811376928776456,
"volume": 716.9030570487606,
"volume_molar": 7.70944843003919,
"formula_full": "K8 H20 F28",
"formula_reduced": "K2H5F7",
"formula_anonymous": "A2B5C7",
"energy": -256.01476867,
"energy_per_atom": -4.571692297678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.07876867,
"band_gap": 6.911899999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.03e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.133000Z",
"spacegroup": 14
},
{
"id": "mp-1211771",
"created_at": "2022-09-04T14:41:28.825637Z",
"structure_string": "K4 Dy8 F28\n1.0\n4.043061 7.233507 0.000000\n-4.043061 7.233507 0.000000\n0.000000 6.965000 9.847004\nK Dy F\n4 8 28\ndirect\n0.856391 0.856391 0.632747 K\n0.349281 0.349281 0.958055 K\n0.881533 0.881533 0.264876 K\n0.379503 0.379503 0.593906 K\n0.859254 0.378355 0.611469 Dy\n0.378355 0.859254 0.611469 Dy\n0.876400 0.876400 0.933313 Dy\n0.358669 0.358669 0.290259 Dy\n0.878287 0.352812 0.293859 Dy\n0.352812 0.878287 0.293859 Dy\n0.881099 0.355790 0.931829 Dy\n0.355790 0.881099 0.931829 Dy\n0.761819 0.239158 0.848540 F\n0.239158 0.761819 0.848540 F\n0.785213 0.249086 0.527846 F\n0.249086 0.785213 0.527846 F\n0.624007 0.624007 0.881479 F\n0.013098 0.013098 0.361163 F\n0.723764 0.723764 0.536051 F\n0.945281 0.613293 0.111561 F\n0.613293 0.945281 0.111561 F\n0.219979 0.219979 0.862481 F\n0.285783 0.621122 0.112765 F\n0.621122 0.285783 0.112765 F\n0.001742 0.470245 0.375143 F\n0.470245 0.001742 0.375143 F\n0.936969 0.295170 0.113108 F\n0.295170 0.936969 0.113108 F\n0.615170 0.615170 0.349069 F\n0.014240 0.014240 0.700082 F\n0.963378 0.618866 0.873210 F\n0.618866 0.963378 0.873210 F\n0.278057 0.614234 0.350561 F\n0.614234 0.278057 0.350561 F\n0.230363 0.230363 0.229921 F\n0.514519 0.514519 0.683010 F\n0.224822 0.224822 0.525162 F\n0.981249 0.457741 0.696638 F\n0.457741 0.981249 0.696638 F\n0.003561 0.003561 0.992567 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"Dy",
"F"
],
"chemical_system": "Dy-F-K",
"density": 5.732555806463386,
"density_atomic": 0.06944910949680234,
"volume": 575.9613087888727,
"volume_molar": 8.67130018460104,
"formula_full": "K4 Dy8 F28",
"formula_reduced": "KDy2F7",
"formula_anonymous": "AB2C7",
"energy": -263.60805966,
"energy_per_atom": -6.590201491499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -250.67205966,
"band_gap": 6.9087000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.844000Z",
"spacegroup": 8
},
{
"id": "mp-561424",
"created_at": "2022-09-04T14:39:58.687470Z",
"structure_string": "K4 Al4 F16\n1.0\n7.353158 0.000000 0.000000\n0.000000 6.534694 0.000000\n0.000000 2.179139 7.143705\nK Al F\n4 4 16\ndirect\n0.250000 0.541161 0.867081 K\n0.250000 0.547166 0.365983 K\n0.750000 0.458839 0.132919 K\n0.750000 0.452834 0.634017 K\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.250000 0.047288 0.507466 F\n0.037145 0.718686 0.068239 F\n0.465042 0.717834 0.575431 F\n0.519991 0.002349 0.749304 F\n0.750000 0.949594 0.031199 F\n0.462855 0.718686 0.068239 F\n0.962855 0.281314 0.931761 F\n0.250000 0.050406 0.968801 F\n0.534958 0.282166 0.424569 F\n0.965042 0.282166 0.424569 F\n0.019991 0.997651 0.250696 F\n0.480009 0.997651 0.250696 F\n0.980009 0.002349 0.749304 F\n0.034958 0.717834 0.575431 F\n0.537145 0.281314 0.931761 F\n0.750000 0.952712 0.492534 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Al",
"F"
],
"chemical_system": "Al-F-K",
"density": 2.7491558078978113,
"density_atomic": 0.06991793226212903,
"volume": 343.25957910227805,
"volume_molar": 8.613156260717803,
"formula_full": "K4 Al4 F16",
"formula_reduced": "KAlF4",
"formula_anonymous": "ABC4",
"energy": -137.68752132,
"energy_per_atom": -5.736980055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.29552132,
"band_gap": 6.9087,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.891000Z",
"spacegroup": 11
},
{
"id": "mp-755751",
"created_at": "2022-09-04T14:43:33.246741Z",
"structure_string": "Ba4 Y4 F20\n1.0\n5.459600 0.000000 0.000000\n0.000000 5.626682 0.000000\n0.000000 0.000000 15.502019\nBa Y F\n4 4 20\ndirect\n0.504117 0.441441 0.104212 Ba\n0.495883 0.941441 0.395788 Ba\n0.995883 0.558559 0.604212 Ba\n0.004117 0.058559 0.895788 Ba\n0.018635 0.939989 0.173128 Y\n0.981365 0.439989 0.326872 Y\n0.481365 0.060011 0.673128 Y\n0.518635 0.560011 0.826872 Y\n0.968583 0.592732 0.112749 F\n0.867630 0.108333 0.057040 F\n0.361225 0.927760 0.099729 F\n0.758479 0.212351 0.233417 F\n0.240995 0.234730 0.236306 F\n0.759005 0.734730 0.263694 F\n0.241521 0.712351 0.266583 F\n0.638775 0.427760 0.400271 F\n0.132370 0.608333 0.442960 F\n0.031417 0.092732 0.387251 F\n0.531417 0.407268 0.612749 F\n0.632370 0.891667 0.557040 F\n0.138775 0.072240 0.599729 F\n0.741521 0.787649 0.733417 F\n0.259005 0.765270 0.736306 F\n0.740995 0.265270 0.763694 F\n0.258479 0.287649 0.766583 F\n0.861225 0.572240 0.900271 F\n0.367630 0.391667 0.942960 F\n0.468583 0.907268 0.887251 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Y",
"F"
],
"chemical_system": "Ba-F-Y",
"density": 4.480399957110979,
"density_atomic": 0.05879718990528332,
"volume": 476.2132347669223,
"volume_molar": 10.24222546979047,
"formula_full": "Ba4 Y4 F20",
"formula_reduced": "BaYF5",
"formula_anonymous": "ABC5",
"energy": -191.75234351,
"energy_per_atom": -6.8482979825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.51234351,
"band_gap": 6.908099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028986,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.902000Z",
"spacegroup": 19
},
{
"id": "mp-1113669",
"created_at": "2022-09-04T14:44:23.774611Z",
"structure_string": "Rb2 Na1 Sc1 F6\n1.0\n0.000000 4.374532 4.374532\n4.374532 0.000000 4.374532\n4.374532 4.374532 0.000000\nRb Na Sc F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sc\n0.766769 0.233231 0.233231 F\n0.233231 0.233231 0.766769 F\n0.233231 0.766769 0.766769 F\n0.233231 0.766769 0.233231 F\n0.766769 0.233231 0.766769 F\n0.766769 0.766769 0.233231 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Na",
"Sc",
"F"
],
"chemical_system": "F-Na-Rb-Sc",
"density": 3.499783173567841,
"density_atomic": 0.05972762020677565,
"volume": 167.42672762417504,
"volume_molar": 10.082673207389625,
"formula_full": "Rb2 Na1 Sc1 F6",
"formula_reduced": "Rb2NaScF6",
"formula_anonymous": "ABC2D6",
"energy": -56.86235418,
"energy_per_atom": -5.686235418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.090354180000006,
"band_gap": 6.9076,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.09e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.032000Z",
"spacegroup": 225
}
]
}