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=energy_per_atom&page=10214",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10212",
"results": [
{
"id": "mp-2336",
"created_at": "2022-09-04T14:46:35.593037Z",
"structure_string": "Pr1 Al4\n1.0\n-2.147663 2.147663 5.677721\n2.147663 -2.147663 5.677721\n2.147663 2.147663 -5.677721\nPr Al\n1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.611992 0.611992 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.388008 0.388008 0.000000 Al\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Pr",
"Al"
],
"chemical_system": "Al-Pr",
"density": 3.944501881789452,
"density_atomic": 0.047731347486543424,
"volume": 104.75296138265563,
"volume_molar": 12.616741569463928,
"formula_full": "Pr1 Al4",
"formula_reduced": "PrAl4",
"formula_anonymous": "AB4",
"energy": -21.33838147,
"energy_per_atom": -4.267676294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.33838147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.724000Z",
"spacegroup": 139
},
{
"id": "mp-1221122",
"created_at": "2022-09-04T14:48:11.692814Z",
"structure_string": "Na1 Bi1 S2\n1.0\n4.088437 0.000000 0.000000\n0.000000 4.088437 0.000000\n0.000000 0.000000 5.567726\nNa Bi S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Bi",
"S"
],
"chemical_system": "Bi-Na-S",
"density": 5.283178432570117,
"density_atomic": 0.0429801094264722,
"volume": 93.06630563244518,
"volume_molar": 14.011459813294142,
"formula_full": "Na1 Bi1 S2",
"formula_reduced": "NaBiS2",
"formula_anonymous": "ABC2",
"energy": -17.07055835,
"energy_per_atom": -4.2676395875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.06455835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.342000Z",
"spacegroup": 123
},
{
"id": "mp-1213414",
"created_at": "2022-09-04T14:40:05.607379Z",
"structure_string": "In8 Bi16 Pb16 Se52\n1.0\n4.199601 0.000000 0.000000\n0.000000 22.753171 0.000000\n0.000000 0.000000 28.039190\nIn Bi Pb Se\n8 16 16 52\ndirect\n0.000000 0.225294 0.338954 In\n0.000000 0.774706 0.661046 In\n0.000000 0.274706 0.838954 In\n0.000000 0.725294 0.161046 In\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.153121 0.476151 Bi\n0.500000 0.846879 0.523849 Bi\n0.500000 0.346879 0.976151 Bi\n0.500000 0.653121 0.023849 Bi\n0.000000 0.021960 0.154966 Bi\n0.000000 0.978039 0.845034 Bi\n0.000000 0.478040 0.654966 Bi\n0.000000 0.521961 0.345034 Bi\n0.000000 0.358650 0.107672 Bi\n0.000000 0.641350 0.892328 Bi\n0.000000 0.141350 0.607672 Bi\n0.000000 0.858650 0.392328 Bi\n0.500000 0.384728 0.415704 Bi\n0.500000 0.615272 0.584296 Bi\n0.500000 0.115272 0.915704 Bi\n0.500000 0.884728 0.084296 Bi\n0.500000 0.032432 0.344296 Pb\n0.500000 0.967568 0.655704 Pb\n0.500000 0.467568 0.844296 Pb\n0.500000 0.532432 0.155704 Pb\n0.500000 0.372494 0.249298 Pb\n0.500000 0.627506 0.750702 Pb\n0.500000 0.127506 0.749298 Pb\n0.500000 0.872494 0.250702 Pb\n0.500000 0.167272 0.225372 Pb\n0.500000 0.832728 0.774628 Pb\n0.500000 0.332728 0.725372 Pb\n0.500000 0.667272 0.274628 Pb\n0.500000 0.186696 0.073034 Pb\n0.500000 0.813304 0.926966 Pb\n0.500000 0.313304 0.573034 Pb\n0.500000 0.686696 0.426966 Pb\n0.500000 0.291326 0.147350 Se\n0.500000 0.708674 0.852650 Se\n0.500000 0.208674 0.647350 Se\n0.500000 0.791326 0.352650 Se\n0.000000 0.150504 0.141935 Se\n0.000000 0.849496 0.858065 Se\n0.000000 0.349496 0.641935 Se\n0.000000 0.650504 0.358065 Se\n0.500000 0.436775 0.049391 Se\n0.500000 0.563225 0.950609 Se\n0.500000 0.063225 0.549391 Se\n0.500000 0.936775 0.450609 Se\n0.500000 0.027105 0.222096 Se\n0.500000 0.972895 0.777904 Se\n0.500000 0.472895 0.722096 Se\n0.500000 0.527105 0.277904 Se\n0.000000 0.393377 0.342109 Se\n0.000000 0.606623 0.657891 Se\n0.000000 0.106623 0.842109 Se\n0.000000 0.893377 0.157891 Se\n0.000000 0.382317 0.492131 Se\n0.000000 0.617683 0.507869 Se\n0.000000 0.117683 0.992131 Se\n0.000000 0.882317 0.007869 Se\n0.000000 0.119008 0.301287 Se\n0.000000 0.880992 0.698713 Se\n0.000000 0.380992 0.801287 Se\n0.000000 0.619008 0.198713 Se\n0.000000 0.272065 0.254083 Se\n0.000000 0.727935 0.745917 Se\n0.000000 0.227935 0.754083 Se\n0.000000 0.772065 0.245917 Se\n0.000000 0.277339 0.021777 Se\n0.000000 0.722661 0.978223 Se\n0.000000 0.222661 0.521777 Se\n0.000000 0.777339 0.478223 Se\n0.000000 0.439443 0.186119 Se\n0.000000 0.560557 0.813881 Se\n0.000000 0.060557 0.686119 Se\n0.000000 0.939443 0.313881 Se\n0.500000 0.008525 0.070392 Se\n0.500000 0.991475 0.929608 Se\n0.500000 0.491475 0.570392 Se\n0.500000 0.508525 0.429608 Se\n0.500000 0.245917 0.395204 Se\n0.500000 0.754083 0.604796 Se\n0.500000 0.254083 0.895204 Se\n0.500000 0.745917 0.104796 Se\n0.000000 0.078447 0.428726 Se\n0.000000 0.921552 0.571274 Se\n0.000000 0.421552 0.928726 Se\n0.000000 0.578448 0.071274 Se\n",
"nsites": 92,
"nelements": 4,
"elements": [
"In",
"Bi",
"Pb",
"Se"
],
"chemical_system": "Bi-In-Pb-Se",
"density": 7.241042136978836,
"density_atomic": 0.03433779492910139,
"volume": 2679.2634818268343,
"volume_molar": 17.537936761618365,
"formula_full": "In8 Bi16 Pb16 Se52",
"formula_reduced": "In2Bi4Pb4Se13",
"formula_anonymous": "A2B4C4D13",
"energy": -392.62133967,
"energy_per_atom": -4.267623257282609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.07733967,
"band_gap": 0.9121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0209598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.678000Z",
"spacegroup": 55
},
{
"id": "mp-9628",
"created_at": "2022-09-04T14:47:11.559480Z",
"structure_string": "K4 Cd4 F12\n1.0\n6.186734 0.000000 0.000000\n0.000000 6.289337 0.000000\n0.000000 0.000000 8.801825\nK Cd F\n4 4 12\ndirect\n0.991761 0.041467 0.250000 K\n0.508239 0.541467 0.250000 K\n0.491761 0.458533 0.750000 K\n0.008239 0.958533 0.750000 K\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.705648 0.292684 0.457851 F\n0.794352 0.792684 0.042149 F\n0.205648 0.207316 0.542149 F\n0.294352 0.707316 0.957851 F\n0.294352 0.707316 0.542149 F\n0.205648 0.207316 0.957851 F\n0.794352 0.792684 0.457851 F\n0.705648 0.292684 0.042149 F\n0.080392 0.472813 0.250000 F\n0.419608 0.972813 0.250000 F\n0.580392 0.027187 0.750000 F\n0.919608 0.527187 0.750000 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Cd",
"F"
],
"chemical_system": "Cd-F-K",
"density": 4.043761208698401,
"density_atomic": 0.05839705638439839,
"volume": 342.4830160676264,
"volume_molar": 10.312404653342938,
"formula_full": "K4 Cd4 F12",
"formula_reduced": "KCdF3",
"formula_anonymous": "ABC3",
"energy": -85.3516621,
"energy_per_atom": -4.267583105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.8076621,
"band_gap": 3.3539,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.833000Z",
"spacegroup": 62
},
{
"id": "mp-1113284",
"created_at": "2022-09-04T14:43:11.430646Z",
"structure_string": "Na2 Li1 Tm1 Cl6\n1.0\n0.000000 5.095169 5.095169\n5.095169 0.000000 5.095169\n5.095169 5.095169 0.000000\nNa Li Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.747116 0.252884 0.252884 Cl\n0.252884 0.252884 0.747116 Cl\n0.252884 0.747116 0.747116 Cl\n0.252884 0.747116 0.252884 Cl\n0.747116 0.252884 0.747116 Cl\n0.747116 0.747116 0.252884 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"Tm",
"Cl"
],
"chemical_system": "Cl-Li-Na-Tm",
"density": 2.7277578231070336,
"density_atomic": 0.03780021096594492,
"volume": 264.5487880744695,
"volume_molar": 15.931500396718645,
"formula_full": "Na2 Li1 Tm1 Cl6",
"formula_reduced": "Na2LiTmCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.67582775999999,
"energy_per_atom": -4.267582775999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.99182776,
"band_gap": 4.177,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.430000Z",
"spacegroup": 225
},
{
"id": "mp-556112",
"created_at": "2022-09-04T14:43:41.637600Z",
"structure_string": "Au4 C4 S8 Cl12\n1.0\n5.356086 7.764994 0.000000\n-5.356086 7.764994 0.000000\n0.000000 5.808642 10.063988\nAu C S Cl\n4 4 8 12\ndirect\n0.045884 0.291171 0.461602 Au\n0.954116 0.708829 0.538398 Au\n0.291171 0.045884 0.961602 Au\n0.708829 0.954116 0.038398 Au\n0.751899 0.298467 0.450906 C\n0.248101 0.701533 0.549094 C\n0.701533 0.248101 0.049094 C\n0.298467 0.751899 0.950906 C\n0.136920 0.567453 0.660029 S\n0.567453 0.136920 0.160029 S\n0.839319 0.166987 0.931050 S\n0.833013 0.160681 0.568950 S\n0.863080 0.432547 0.339971 S\n0.432547 0.863080 0.839971 S\n0.166987 0.839319 0.431050 S\n0.160681 0.833013 0.068950 S\n0.766926 0.550062 0.668730 Cl\n0.697873 0.424820 0.054534 Cl\n0.449938 0.233074 0.831270 Cl\n0.803996 0.876389 0.395436 Cl\n0.233074 0.449938 0.331270 Cl\n0.424820 0.697873 0.554534 Cl\n0.123611 0.196004 0.104564 Cl\n0.575180 0.302127 0.445466 Cl\n0.550062 0.766926 0.168730 Cl\n0.876389 0.803996 0.895436 Cl\n0.196004 0.123611 0.604564 Cl\n0.302127 0.575180 0.945466 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Au",
"C",
"S",
"Cl"
],
"chemical_system": "Au-C-Cl-S",
"density": 3.010880326640703,
"density_atomic": 0.033447931050145,
"volume": 837.1220317939103,
"volume_molar": 18.004523959857583,
"formula_full": "Au4 C4 S8 Cl12",
"formula_reduced": "AuCS2Cl3",
"formula_anonymous": "ABC2D3",
"energy": -119.49209928,
"energy_per_atom": -4.267574974285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.10009928,
"band_gap": 1.8955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038521,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.370000Z",
"spacegroup": 15
},
{
"id": "mp-753776",
"created_at": "2022-09-04T14:41:11.431974Z",
"structure_string": "Li8 Sb2 S8\n1.0\n4.521303 -5.199298 0.000000\n4.521303 5.199298 0.000000\n0.000000 0.000000 8.001817\nLi Sb S\n8 2 8\ndirect\n0.842560 0.157440 0.500000 Li\n0.842560 0.157440 0.000000 Li\n0.417608 0.115204 0.750000 Li\n0.884796 0.582392 0.250000 Li\n0.582392 0.884796 0.250000 Li\n0.115204 0.417608 0.750000 Li\n0.157440 0.842560 0.000000 Li\n0.157440 0.842560 0.500000 Li\n0.646409 0.646409 0.750000 Sb\n0.353591 0.353591 0.250000 Sb\n0.692241 0.249668 0.250000 S\n0.750332 0.307759 0.750000 S\n0.796409 0.796409 0.009150 S\n0.203591 0.203591 0.509150 S\n0.796409 0.796409 0.490850 S\n0.203591 0.203591 0.990850 S\n0.307759 0.750332 0.750000 S\n0.249668 0.692241 0.250000 S\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Sb",
"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.4522197575006346,
"density_atomic": 0.04784599294164795,
"volume": 376.20705294908294,
"volume_molar": 12.58651015424528,
"formula_full": "Li8 Sb2 S8",
"formula_reduced": "Li4SbS4",
"formula_anonymous": "AB4C4",
"energy": -76.81475727,
"energy_per_atom": -4.267486515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.79075727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.67e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.746000Z",
"spacegroup": 63
},
{
"id": "mp-1213825",
"created_at": "2022-09-04T14:43:11.374998Z",
"structure_string": "Cl4 O20\n1.0\n8.729043 0.000000 0.000000\n0.000000 5.013527 0.000000\n0.000000 3.488941 8.549247\nCl O\n4 20\ndirect\n0.962910 0.407814 0.278485 Cl\n0.037090 0.592186 0.721515 Cl\n0.462910 0.592186 0.221515 Cl\n0.537090 0.407814 0.778485 Cl\n0.617861 0.724252 0.195599 O\n0.382139 0.275748 0.804401 O\n0.117861 0.275748 0.304401 O\n0.882139 0.724252 0.695599 O\n0.385856 0.663684 0.074454 O\n0.614144 0.336316 0.925546 O\n0.885856 0.336316 0.425546 O\n0.114144 0.663684 0.574454 O\n0.874898 0.302979 0.172830 O\n0.125102 0.697021 0.827170 O\n0.374898 0.697021 0.327170 O\n0.625102 0.302979 0.672830 O\n0.694105 0.994387 0.318631 O\n0.305895 0.005613 0.681369 O\n0.194105 0.005613 0.181369 O\n0.805895 0.994387 0.818631 O\n0.978566 0.721391 0.196176 O\n0.021434 0.278609 0.803824 O\n0.478566 0.278609 0.303824 O\n0.521434 0.721391 0.696176 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cl",
"O"
],
"chemical_system": "Cl-O",
"density": 2.0495813961870755,
"density_atomic": 0.064146562171579,
"volume": 374.14319937839974,
"volume_molar": 9.38809587938945,
"formula_full": "Cl4 O20",
"formula_reduced": "ClO5",
"formula_anonymous": "AB5",
"energy": -102.41939772,
"energy_per_atom": -4.267474905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.67939772,
"band_gap": 0.5363,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0008256,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.459000Z",
"spacegroup": 14
},
{
"id": "mp-1102177",
"created_at": "2022-09-04T14:46:10.111582Z",
"structure_string": "Tb2 Ga8 Fe1\n1.0\n4.266711 0.000000 0.000000\n0.000000 4.266711 0.000000\n0.000000 0.000000 11.146879\nTb Ga Fe\n2 8 1\ndirect\n0.000000 0.000000 0.696245 Tb\n0.000000 0.000000 0.303755 Tb\n0.500000 0.000000 0.885957 Ga\n0.000000 0.500000 0.885957 Ga\n0.500000 0.000000 0.114043 Ga\n0.000000 0.500000 0.114043 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.698193 Ga\n0.500000 0.500000 0.301807 Ga\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Tb",
"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Tb",
"density": 7.622242299960377,
"density_atomic": 0.0542066967840044,
"volume": 202.92695649453293,
"volume_molar": 11.109588145531578,
"formula_full": "Tb2 Ga8 Fe1",
"formula_reduced": "Tb2Ga8Fe",
"formula_anonymous": "AB2C8",
"energy": -46.94214921,
"energy_per_atom": -4.267468109999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.94214921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.952000Z",
"spacegroup": 123
},
{
"id": "mp-742054",
"created_at": "2022-09-04T14:46:26.454637Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n9.150854 0.000000 0.000000\n-4.459066 8.181766 0.000000\n-0.052058 -5.010139 15.082902\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.208604 0.765134 0.156504 Na\n0.361327 0.519578 0.019391 Na\n0.800445 0.355997 0.193098 Na\n0.698372 0.643911 0.303961 Na\n0.837254 0.531021 0.526789 Na\n0.708849 0.769639 0.655882 Na\n0.290969 0.224025 0.346502 Na\n0.164297 0.471907 0.473499 Na\n0.304547 0.357830 0.695960 Na\n0.193869 0.640643 0.800529 Na\n0.792432 0.210821 0.849455 Na\n0.690124 0.441388 0.960447 Na\n0.476751 0.798220 0.322967 Zr\n0.722412 0.787623 0.077515 Zr\n0.779816 0.211136 0.423355 Zr\n0.027928 0.203933 0.177100 Zr\n0.980378 0.801762 0.821916 Zr\n0.224051 0.791743 0.576282 Zr\n0.277952 0.207718 0.923565 Zr\n0.525032 0.201658 0.677552 Zr\n0.484807 0.292619 0.236027 Si\n0.595360 0.013681 0.123899 Si\n0.905973 0.985734 0.375865 Si\n0.984365 0.293266 0.734805 Si\n0.017721 0.708030 0.264469 Si\n0.096079 0.015798 0.623825 Si\n0.406598 0.983134 0.876122 Si\n0.518687 0.708448 0.764589 Si\n0.522763 0.293475 0.478813 P\n0.977618 0.708234 0.020729 P\n0.022829 0.293556 0.979670 P\n0.480305 0.708372 0.521210 P\n0.112056 0.909496 0.003008 O\n0.071131 0.309700 0.055473 O\n0.286087 0.273741 0.217609 O\n0.579132 0.315670 0.316672 O\n0.612507 0.910888 0.502406 O\n0.567048 0.487029 0.144293 O\n0.509545 0.091881 0.263703 O\n0.451328 0.470578 0.389423 O\n0.502712 0.857920 0.211545 O\n0.560126 0.306353 0.554532 O\n0.464927 0.133451 0.034300 O\n0.852681 0.127970 0.377609 O\n0.785033 0.275282 0.714068 O\n0.809987 0.691930 0.029785 O\n0.737751 0.811386 0.371649 O\n0.766436 0.187469 0.126604 O\n0.692753 0.314005 0.469563 O\n0.645680 0.866696 0.123780 O\n0.074981 0.311032 0.816934 O\n0.039237 0.868103 0.464234 O\n0.997698 0.145456 0.287473 O\n0.069161 0.491333 0.644243 O\n0.046802 0.529098 0.110346 O\n0.011959 0.095063 0.761548 O\n0.993135 0.909436 0.236160 O\n0.945201 0.467802 0.892254 O\n0.934454 0.512352 0.355819 O\n0.890264 0.089781 0.000389 O\n0.001141 0.854078 0.711444 O\n0.965107 0.135687 0.535033 O\n0.924587 0.685168 0.183745 O\n0.350816 0.122962 0.878280 O\n0.310424 0.687767 0.530743 O\n0.239513 0.810759 0.869616 O\n0.264067 0.188282 0.629555 O\n0.188675 0.316187 0.965756 O\n0.216831 0.723731 0.285472 O\n0.150740 0.873082 0.622894 O\n0.540335 0.865992 0.963952 O\n0.441326 0.694602 0.445573 O\n0.500742 0.146553 0.788168 O\n0.551453 0.530859 0.610499 O\n0.492335 0.907158 0.737780 O\n0.432955 0.507666 0.854650 O\n0.390503 0.091046 0.497430 O\n0.428211 0.691221 0.682144 O\n0.717978 0.721165 0.787649 O\n0.942634 0.697604 0.944605 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.120655326885093,
"density_atomic": 0.07084291075909922,
"volume": 1129.2590767767772,
"volume_molar": 8.500696393571749,
"formula_full": "Na12 Zr8 Si8 P4 O48",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -341.38757842000007,
"energy_per_atom": -4.2673447302500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.41157842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0104585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.383000Z",
"spacegroup": 1
},
{
"id": "mp-9075",
"created_at": "2022-09-04T14:42:15.438917Z",
"structure_string": "Cd2 Cu2 F8\n1.0\n-2.721489 2.721489 5.212917\n2.721489 -2.721489 5.212917\n2.721489 2.721489 -5.212917\nCd Cu F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Cd\n0.750000 0.750000 0.000000 Cd\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.947458 0.447458 0.139377 F\n0.691919 0.191919 0.139377 F\n0.052542 0.552542 0.860623 F\n0.552542 0.691919 0.500000 F\n0.308081 0.808081 0.860623 F\n0.808081 0.947458 0.500000 F\n0.447458 0.308081 0.500000 F\n0.191919 0.052542 0.500000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cd",
"Cu",
"F"
],
"chemical_system": "Cd-Cu-F",
"density": 5.418019254422934,
"density_atomic": 0.07770111984851832,
"volume": 154.43792860893788,
"volume_molar": 7.750391206382123,
"formula_full": "Cd2 Cu2 F8",
"formula_reduced": "CdCuF4",
"formula_anonymous": "ABC4",
"energy": -51.20760164000001,
"energy_per_atom": -4.267300136666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.51160164,
"band_gap": 0.5016,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999765,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.331000Z",
"spacegroup": 140
},
{
"id": "mp-1110858",
"created_at": "2022-09-04T14:44:49.989343Z",
"structure_string": "K2 Ag1 Mo1 Cl6\n1.0\n0.000000 5.171079 5.171079\n5.171079 0.000000 5.171079\n5.171079 5.171079 0.000000\nK Ag Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Mo\n0.761882 0.238118 0.238118 Cl\n0.238118 0.238118 0.761882 Cl\n0.238118 0.761882 0.761882 Cl\n0.238118 0.761882 0.238118 Cl\n0.761882 0.238118 0.761882 Cl\n0.761882 0.761882 0.238118 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Ag",
"Mo",
"Cl"
],
"chemical_system": "Ag-Cl-K-Mo",
"density": 2.970554397733751,
"density_atomic": 0.03615983885232652,
"volume": 276.5499050158682,
"volume_molar": 16.654224551701883,
"formula_full": "K2 Ag1 Mo1 Cl6",
"formula_reduced": "K2AgMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.67295572,
"energy_per_atom": -4.267295572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.98895572,
"band_gap": 1.0353,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.00751,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.511000Z",
"spacegroup": 225
}
]
}