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_above_hull&page=10375",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10373",
"results": [
{
"id": "mp-1209179",
"created_at": "2022-09-04T14:41:33.477882Z",
"structure_string": "Rb2 Sb2 Cl12\n1.0\n3.319216 6.253979 0.000000\n-3.319216 6.253979 0.000000\n0.000000 2.616192 12.405175\nRb Sb Cl\n2 2 12\ndirect\n0.883871 0.116129 0.750000 Rb\n0.116129 0.883871 0.250000 Rb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.458338 0.701631 0.605542 Cl\n0.541662 0.298369 0.394458 Cl\n0.298369 0.541662 0.894458 Cl\n0.701631 0.458338 0.105542 Cl\n0.371503 0.199167 0.659627 Cl\n0.628497 0.800833 0.340373 Cl\n0.800833 0.628497 0.840373 Cl\n0.199167 0.371503 0.159627 Cl\n0.799553 0.892894 0.039663 Cl\n0.200447 0.107106 0.960337 Cl\n0.107106 0.200447 0.460337 Cl\n0.892894 0.799553 0.539663 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"Cl"
],
"chemical_system": "Cl-Rb-Sb",
"density": 2.707992831790321,
"density_atomic": 0.031066702447311974,
"volume": 515.020866058618,
"volume_molar": 19.384550935888154,
"formula_full": "Rb2 Sb2 Cl12",
"formula_reduced": "RbSbCl6",
"formula_anonymous": "ABC6",
"energy": -56.643222990000005,
"energy_per_atom": -3.5402014368750003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.27522299,
"band_gap": 2.0641,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.316000Z",
"spacegroup": 15
},
{
"id": "mp-1094471",
"created_at": "2022-09-04T14:41:33.489514Z",
"structure_string": "Mg1 Zr3\n1.0\n0.000000 3.547163 3.547163\n3.547163 0.000000 3.547163\n3.547163 3.547163 0.000000\nMg Zr\n1 3\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zr"
],
"chemical_system": "Mg-Zr",
"density": 5.543172682102002,
"density_atomic": 0.044811198394696244,
"volume": 89.26340163385211,
"volume_molar": 13.438919233886786,
"formula_full": "Mg1 Zr3",
"formula_reduced": "MgZr3",
"formula_anonymous": "AB3",
"energy": -26.75862237,
"energy_per_atom": -6.6896555925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.75862237,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.489000Z",
"spacegroup": 225
},
{
"id": "mp-1220861",
"created_at": "2022-09-04T14:41:33.494864Z",
"structure_string": "Na1 La6 Ga3 S14\n1.0\n5.120238 -8.868512 0.000000\n5.120238 8.868512 0.000000\n0.000000 0.000000 6.150783\nNa La Ga S\n1 6 3 14\ndirect\n0.000000 0.000000 0.738379 Na\n0.623840 0.765525 0.498781 La\n0.141686 0.376160 0.498781 La\n0.234475 0.858314 0.498781 La\n0.373816 0.233502 0.008110 La\n0.859686 0.626184 0.008110 La\n0.766498 0.140314 0.008110 La\n0.666667 0.333333 0.582873 Ga\n0.333333 0.666667 0.085605 Ga\n0.000000 0.000000 0.233291 Ga\n0.901529 0.419197 0.732765 S\n0.517668 0.098471 0.732765 S\n0.580803 0.482332 0.732765 S\n0.098472 0.579399 0.236783 S\n0.480928 0.901528 0.236783 S\n0.420601 0.519072 0.236783 S\n0.856856 0.091558 0.448137 S\n0.234702 0.143144 0.448137 S\n0.908442 0.765298 0.448137 S\n0.151522 0.909086 0.995535 S\n0.757564 0.848478 0.995535 S\n0.090914 0.242436 0.995535 S\n0.333333 0.666667 0.718068 S\n0.666667 0.333333 0.214972 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"La",
"Ga",
"S"
],
"chemical_system": "Ga-La-Na-S",
"density": 4.502124736239473,
"density_atomic": 0.0429645170376678,
"volume": 558.6004837191292,
"volume_molar": 14.016544756502851,
"formula_full": "Na1 La6 Ga3 S14",
"formula_reduced": "NaLa6Ga3S14",
"formula_anonymous": "AB3C6D14",
"energy": -144.77511702,
"energy_per_atom": -6.0322965425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.73311702,
"band_gap": 1.9689,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0058435,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.312000Z",
"spacegroup": 143
},
{
"id": "mp-1180517",
"created_at": "2022-09-04T14:41:33.495755Z",
"structure_string": "Mg1 S1 O9\n1.0\n5.547426 0.000000 0.000000\n-1.076147 6.872655 0.000000\n-0.748899 -3.164492 6.414529\nMg S O\n1 1 9\ndirect\n0.076801 0.231181 0.023292 Mg\n0.496887 0.972465 0.996455 S\n0.268333 0.001178 0.891854 O\n0.284980 0.261169 0.295959 O\n0.724659 0.096121 0.968134 O\n0.606482 0.516834 0.742214 O\n0.834304 0.543536 0.784896 O\n0.996212 0.905116 0.401945 O\n0.494344 0.191595 0.283951 O\n0.178716 0.529282 0.074508 O\n0.899681 0.028723 0.536791 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Mg",
"S",
"O"
],
"chemical_system": "Mg-O-S",
"density": 1.3604709014887657,
"density_atomic": 0.0449792128880492,
"volume": 244.55741427442047,
"volume_molar": 13.388719751474484,
"formula_full": "Mg1 S1 O9",
"formula_reduced": "MgSO9",
"formula_anonymous": "ABC9",
"energy": -56.55916443,
"energy_per_atom": -5.141742220909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.110164430000005,
"band_gap": 0.0022999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9923041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.907000Z",
"spacegroup": 1
},
{
"id": "mp-1246649",
"created_at": "2022-09-04T14:41:33.496065Z",
"structure_string": "Sr6 Fe6 N10\n1.0\n5.573125 -0.031815 0.006782\n-0.672792 7.110063 -0.013569\n-1.910998 -2.902213 7.778136\nSr Fe N\n6 6 10\ndirect\n0.814160 0.416029 0.611167 Sr\n0.185840 0.583971 0.388833 Sr\n0.660758 0.860828 0.874736 Sr\n0.339242 0.139172 0.125264 Sr\n0.660309 0.679666 0.211063 Sr\n0.339691 0.320334 0.788937 Sr\n0.910786 0.321943 0.977699 Fe\n0.089214 0.678057 0.022301 Fe\n0.676720 0.962981 0.574546 Fe\n0.323280 0.037019 0.425454 Fe\n0.090120 0.890968 0.705679 Fe\n0.909880 0.109032 0.294321 Fe\n0.919277 0.118919 0.780750 N\n0.080723 0.881081 0.219250 N\n0.798288 0.722706 0.532952 N\n0.201712 0.277294 0.467048 N\n0.760762 0.529297 0.919882 N\n0.239238 0.470703 0.080118 N\n0.353572 0.945051 0.612753 N\n0.646428 0.054949 0.387247 N\n0.165000 0.776333 0.868259 N\n0.835000 0.223667 0.131741 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Fe",
"N"
],
"chemical_system": "Fe-N-Sr",
"density": 5.397219134478606,
"density_atomic": 0.07144496104196822,
"volume": 307.9293441993306,
"volume_molar": 8.429062976831174,
"formula_full": "Sr6 Fe6 N10",
"formula_reduced": "Sr3Fe3N5",
"formula_anonymous": "A3B3C5",
"energy": -157.89935566000003,
"energy_per_atom": -7.17724343909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.28935566,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3501298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.747000Z",
"spacegroup": 2
},
{
"id": "mp-1226072",
"created_at": "2022-09-04T14:41:33.578791Z",
"structure_string": "Co4 H1\n1.0\n1.266642 -2.193888 0.000000\n1.266642 2.193888 0.000000\n0.000000 0.000000 8.153190\nCo H\n4 1\ndirect\n0.333333 0.666667 0.866042 Co\n0.333333 0.666667 0.377872 Co\n0.666667 0.333333 0.133958 Co\n0.666667 0.333333 0.622128 Co\n0.000000 0.000000 0.000000 H\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Co",
"H"
],
"chemical_system": "Co-H",
"density": 8.675532989860216,
"density_atomic": 0.1103428274844664,
"volume": 45.31332134572933,
"volume_molar": 5.457663988941893,
"formula_full": "Co4 H1",
"formula_reduced": "Co4H",
"formula_anonymous": "AB4",
"energy": -31.97128307,
"energy_per_atom": -6.394256614,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.79228307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9808017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.634000Z",
"spacegroup": 164
},
{
"id": "mp-1212482",
"created_at": "2022-09-04T14:41:33.502058Z",
"structure_string": "Hf4 Cr8 Si10\n1.0\n-2.464876 3.780469 8.022997\n2.464876 -3.780469 8.022997\n2.464876 3.780469 -8.022997\nHf Cr Si\n4 8 10\ndirect\n0.737786 0.358510 0.379275 Hf\n0.262214 0.641490 0.620725 Hf\n0.979235 0.858510 0.120725 Hf\n0.020765 0.141490 0.879275 Hf\n0.308189 0.558189 0.250000 Cr\n0.691811 0.441811 0.750000 Cr\n0.691811 0.941811 0.250000 Cr\n0.308189 0.058189 0.750000 Cr\n0.314104 0.062287 0.251817 Cr\n0.685896 0.937713 0.748183 Cr\n0.810469 0.562287 0.248183 Cr\n0.189531 0.437713 0.751817 Cr\n0.419439 0.211108 0.208330 Si\n0.580561 0.788892 0.791670 Si\n0.002778 0.711108 0.291670 Si\n0.997222 0.288892 0.708330 Si\n0.000000 0.250000 0.250000 Si\n0.000000 0.750000 0.750000 Si\n0.509543 0.435804 0.073739 Si\n0.490457 0.564196 0.926261 Si\n0.362065 0.935804 0.426261 Si\n0.637935 0.064196 0.573739 Si\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Hf",
"Cr",
"Si"
],
"chemical_system": "Cr-Hf-Si",
"density": 7.833794648705563,
"density_atomic": 0.07356738216488878,
"volume": 299.04557363058996,
"volume_molar": 8.185884263901624,
"formula_full": "Hf4 Cr8 Si10",
"formula_reduced": "Hf2Cr4Si5",
"formula_anonymous": "A2B4C5",
"energy": -182.58208956,
"energy_per_atom": -8.299185889090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.29208956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043752,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.233000Z",
"spacegroup": 72
},
{
"id": "mp-582813",
"created_at": "2022-09-04T14:41:33.505277Z",
"structure_string": "K40 In20 Sb36\n1.0\n12.534814 0.000000 0.000000\n0.000000 17.090832 0.000000\n0.000000 9.625096 16.302231\nK In Sb\n40 20 36\ndirect\n0.148846 0.240132 0.327409 K\n0.593724 0.247718 0.322873 K\n0.366855 0.903558 0.035500 K\n0.889924 0.199834 0.610276 K\n0.859773 0.363516 0.965369 K\n0.902874 0.643171 0.524027 K\n0.379599 0.079827 0.466858 K\n0.906276 0.247718 0.822873 K\n0.133811 0.754141 0.786058 K\n0.866189 0.245859 0.213942 K\n0.140227 0.636484 0.034631 K\n0.351154 0.240132 0.827409 K\n0.366189 0.754141 0.286058 K\n0.133145 0.903558 0.535500 K\n0.636415 0.562355 0.857459 K\n0.093724 0.752282 0.177127 K\n0.646882 0.791757 0.395470 K\n0.120401 0.079827 0.966858 K\n0.633811 0.245859 0.713942 K\n0.146882 0.208243 0.104530 K\n0.136415 0.437645 0.642541 K\n0.648846 0.759868 0.172591 K\n0.633145 0.096442 0.964500 K\n0.610076 0.199834 0.110276 K\n0.402874 0.356829 0.975973 K\n0.097126 0.356829 0.475973 K\n0.851154 0.759868 0.672591 K\n0.640227 0.363516 0.465369 K\n0.620401 0.920173 0.533142 K\n0.853118 0.791757 0.895470 K\n0.863585 0.562355 0.357459 K\n0.597126 0.643171 0.024027 K\n0.879599 0.920173 0.033142 K\n0.389924 0.800166 0.889724 K\n0.353118 0.208243 0.604530 K\n0.359773 0.636484 0.534631 K\n0.363585 0.437645 0.142541 K\n0.866855 0.096442 0.464500 K\n0.406276 0.752282 0.677127 K\n0.110076 0.800166 0.389724 K\n0.020283 0.479798 0.228742 In\n0.520283 0.520202 0.271258 In\n0.500996 0.007960 0.306817 In\n0.277633 0.532567 0.776259 In\n0.251018 0.012111 0.810050 In\n0.479717 0.479798 0.728742 In\n0.751018 0.987889 0.689950 In\n0.499004 0.992040 0.693183 In\n0.369279 0.491747 0.447736 In\n0.777633 0.467433 0.723741 In\n0.748982 0.987889 0.189950 In\n0.000996 0.992040 0.193183 In\n0.248982 0.012111 0.310050 In\n0.979717 0.520202 0.771258 In\n0.130721 0.491747 0.947736 In\n0.222367 0.532567 0.276260 In\n0.630721 0.508253 0.552264 In\n0.999004 0.007960 0.806817 In\n0.722367 0.467433 0.223741 In\n0.869279 0.508253 0.052264 In\n0.123646 0.655260 0.647141 Sb\n0.518000 0.962077 0.174605 Sb\n0.122785 0.177297 0.745748 Sb\n0.482000 0.037923 0.825395 Sb\n0.874501 0.900855 0.444259 Sb\n0.166123 0.587501 0.398999 Sb\n0.230423 0.965706 0.177069 Sb\n0.431831 0.398157 0.620826 Sb\n0.568169 0.601843 0.379174 Sb\n0.622785 0.822703 0.754252 Sb\n0.333877 0.587501 0.898999 Sb\n0.931831 0.601843 0.879174 Sb\n0.623646 0.344740 0.852859 Sb\n0.374501 0.099145 0.055741 Sb\n0.861463 0.630519 0.122387 Sb\n0.666123 0.412499 0.101001 Sb\n0.125499 0.099145 0.555741 Sb\n0.833877 0.412499 0.601001 Sb\n0.622733 0.126647 0.554157 Sb\n0.638537 0.630519 0.622387 Sb\n0.068169 0.398157 0.120826 Sb\n0.730423 0.034294 0.322931 Sb\n0.018000 0.037923 0.325395 Sb\n0.377215 0.177297 0.245748 Sb\n0.377267 0.873353 0.445843 Sb\n0.361463 0.369481 0.377613 Sb\n0.877215 0.822703 0.254252 Sb\n0.877267 0.126647 0.054157 Sb\n0.769577 0.034294 0.822931 Sb\n0.876354 0.344740 0.352859 Sb\n0.982000 0.962077 0.674605 Sb\n0.376354 0.655260 0.147141 Sb\n0.138537 0.369481 0.877613 Sb\n0.269577 0.965706 0.677069 Sb\n0.122733 0.873353 0.945843 Sb\n0.625499 0.900855 0.944259 Sb\n",
"nsites": 96,
"nelements": 3,
"elements": [
"K",
"In",
"Sb"
],
"chemical_system": "In-K-Sb",
"density": 3.919589681063759,
"density_atomic": 0.027487996773041784,
"volume": 3492.4334716944445,
"volume_molar": 21.908256209874395,
"formula_full": "K40 In20 Sb36",
"formula_reduced": "K10In5Sb9",
"formula_anonymous": "A5B9C10",
"energy": -291.84762263,
"energy_per_atom": -3.040079402395833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.93562263,
"band_gap": 0.5520999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3163117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.345000Z",
"spacegroup": 14
},
{
"id": "mp-1185472",
"created_at": "2022-09-04T14:41:33.513260Z",
"structure_string": "Li1 Gd1 In2\n1.0\n0.000000 3.660482 3.660482\n3.660482 0.000000 3.660482\n3.660482 3.660482 0.000000\nLi Gd In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 In\n0.750000 0.750000 0.750000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Gd",
"In"
],
"chemical_system": "Gd-In-Li",
"density": 6.666682343382167,
"density_atomic": 0.04077699039215519,
"volume": 98.094537177259,
"volume_molar": 14.768477766712671,
"formula_full": "Li1 Gd1 In2",
"formula_reduced": "LiGdIn2",
"formula_anonymous": "ABC2",
"energy": -18.0516297,
"energy_per_atom": -4.512907425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.0516297,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1825702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.920000Z",
"spacegroup": 225
},
{
"id": "mp-7120",
"created_at": "2022-09-04T14:41:33.515669Z",
"structure_string": "Sm1 Al2 Si2\n1.0\n2.112185 -3.658412 0.000000\n2.112185 3.658412 0.000000\n0.000000 0.000000 6.718770\nSm Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.357516 Al\n0.333333 0.666667 0.642484 Al\n0.666667 0.333333 0.734552 Si\n0.333333 0.666667 0.265448 Si\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Si"
],
"chemical_system": "Al-Si-Sm",
"density": 4.165840268525567,
"density_atomic": 0.048153256993527516,
"volume": 103.83513623329927,
"volume_molar": 12.506196124614089,
"formula_full": "Sm1 Al2 Si2",
"formula_reduced": "Sm(AlSi)2",
"formula_anonymous": "AB2C2",
"energy": -24.8731827,
"energy_per_atom": -4.9746365400000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.0151827,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.208000Z",
"spacegroup": 164
},
{
"id": "mp-984728",
"created_at": "2022-09-04T14:41:33.521110Z",
"structure_string": "B2 C2\n1.0\n1.295834 -2.244451 0.000000\n1.295834 2.244451 0.000000\n0.000000 0.000000 4.657464\nB C\n2 2\ndirect\n0.666667 0.333333 0.519483 B\n0.333333 0.666667 0.019483 B\n0.666667 0.333333 0.855518 C\n0.333333 0.666667 0.355518 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"B",
"C"
],
"chemical_system": "B-C",
"density": 2.7976158746225206,
"density_atomic": 0.14764576341998636,
"volume": 27.09187116071718,
"volume_molar": 4.078776539540586,
"formula_full": "B2 C2",
"formula_reduced": "BC",
"formula_anonymous": "AB",
"energy": -29.81644403,
"energy_per_atom": -7.4541110075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.81644403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.520000Z",
"spacegroup": 186
},
{
"id": "mp-27307",
"created_at": "2022-09-04T14:41:33.527990Z",
"structure_string": "Na8 Zr4 F24\n1.0\n5.500837 0.000000 0.000000\n0.000000 5.656831 0.000000\n0.000000 1.702308 16.276785\nNa Zr F\n8 4 24\ndirect\n0.501761 0.326586 0.591959 Na\n0.001761 0.673414 0.908041 Na\n0.498239 0.673414 0.408041 Na\n0.998239 0.326586 0.091959 Na\n0.462396 0.243654 0.252823 Na\n0.962396 0.756346 0.247177 Na\n0.537604 0.756346 0.747177 Na\n0.037604 0.243654 0.752823 Na\n0.551737 0.175972 0.901091 Zr\n0.051737 0.824028 0.598909 Zr\n0.448263 0.824028 0.098909 Zr\n0.948263 0.175972 0.401091 Zr\n0.828603 0.869633 0.488391 F\n0.328603 0.130367 0.011609 F\n0.171397 0.130367 0.511609 F\n0.671397 0.869633 0.988391 F\n0.781675 0.430243 0.316936 F\n0.281675 0.569757 0.183064 F\n0.218325 0.569757 0.683064 F\n0.718325 0.430243 0.816936 F\n0.729256 0.602210 0.135492 F\n0.229256 0.397790 0.364508 F\n0.270744 0.397790 0.864508 F\n0.770744 0.602210 0.635492 F\n0.289553 0.019424 0.664907 F\n0.789553 0.980576 0.835093 F\n0.710447 0.980576 0.335093 F\n0.210447 0.019424 0.164907 F\n0.819263 0.058004 0.649929 F\n0.319263 0.941996 0.850071 F\n0.180737 0.941996 0.350071 F\n0.680737 0.058004 0.149929 F\n0.775444 0.345804 0.975391 F\n0.275444 0.654196 0.524609 F\n0.224556 0.654196 0.024609 F\n0.724556 0.345804 0.475391 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Na",
"Zr",
"F"
],
"chemical_system": "F-Na-Zr",
"density": 3.294182609047959,
"density_atomic": 0.07107745898878827,
"volume": 506.48968761923,
"volume_molar": 8.472644978698423,
"formula_full": "Na8 Zr4 F24",
"formula_reduced": "Na2ZrF6",
"formula_anonymous": "AB2C6",
"energy": -221.40909278,
"energy_per_atom": -6.150252577222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.32109278,
"band_gap": 5.9574,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.474000Z",
"spacegroup": 14
}
]
}