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=125",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=123",
"results": [
{
"id": "mp-1204459",
"created_at": "2022-09-04T14:40:01.910886Z",
"structure_string": "Nb4 Te16 Cl16 O4\n1.0\n8.141734 0.000000 0.000000\n2.443880 12.250447 0.000000\n1.761004 1.656418 12.715129\nNb Te Cl O\n4 16 16 4\ndirect\n0.557444 0.759296 0.268248 Nb\n0.442556 0.240704 0.731752 Nb\n0.055718 0.757904 0.273547 Nb\n0.944282 0.242096 0.726453 Nb\n0.564718 0.578485 0.720136 Te\n0.435282 0.421515 0.279864 Te\n0.757365 0.873175 0.758691 Te\n0.242635 0.126825 0.241309 Te\n0.251236 0.658907 0.641561 Te\n0.748764 0.341093 0.358439 Te\n0.777146 0.732240 0.615803 Te\n0.222854 0.267760 0.384197 Te\n0.230954 0.843464 0.876608 Te\n0.769046 0.156536 0.123392 Te\n0.482385 0.650387 0.915490 Te\n0.517615 0.349613 0.084510 Te\n0.275415 0.868018 0.655828 Te\n0.724585 0.131982 0.344172 Te\n0.933264 0.753791 0.917389 Te\n0.066736 0.246209 0.082611 Te\n0.148716 0.641687 0.133282 Cl\n0.851284 0.358313 0.866718 Cl\n0.569521 0.898691 0.120942 Cl\n0.430479 0.101309 0.879058 Cl\n0.093000 0.595806 0.398786 Cl\n0.907000 0.404194 0.601214 Cl\n0.512842 0.894443 0.388451 Cl\n0.487158 0.105557 0.611549 Cl\n0.617677 0.612845 0.413496 Cl\n0.382323 0.387155 0.586504 Cl\n0.039922 0.870365 0.410211 Cl\n0.960078 0.129635 0.589789 Cl\n0.674324 0.620535 0.153276 Cl\n0.325676 0.379465 0.846724 Cl\n0.082270 0.916853 0.141354 Cl\n0.917730 0.083147 0.858646 Cl\n0.835886 0.767756 0.270773 O\n0.164114 0.232244 0.729227 O\n0.341123 0.749464 0.270227 O\n0.658877 0.250536 0.729773 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Nb",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-Te",
"density": 3.986312490493885,
"density_atomic": 0.0315406308592559,
"volume": 1268.2054515172013,
"volume_molar": 19.09327935408985,
"formula_full": "Nb4 Te16 Cl16 O4",
"formula_reduced": "NbTe4Cl4O",
"formula_anonymous": "ABC4D4",
"energy": -187.4411745,
"energy_per_atom": -4.686029362499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.8691745,
"band_gap": 0.8490000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.103692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.551000Z",
"spacegroup": 2
},
{
"id": "mp-1026623",
"created_at": "2022-09-04T14:40:02.004264Z",
"structure_string": "Sr1 Mg14 Ga1\n1.0\n6.518173 0.043801 0.000000\n-3.221154 5.579202 0.000000\n0.000000 0.000000 10.559811\nSr Mg Ga\n1 14 1\ndirect\n0.158188 0.329094 0.125000 Sr\n0.168188 0.334093 0.625000 Mg\n0.162416 0.831208 0.625000 Mg\n0.654622 0.319560 0.125000 Mg\n0.667053 0.337615 0.625000 Mg\n0.654622 0.835060 0.125000 Mg\n0.667053 0.829436 0.625000 Mg\n0.335991 0.161109 0.385102 Mg\n0.335991 0.161109 0.864898 Mg\n0.335991 0.674883 0.385102 Mg\n0.335991 0.674883 0.864898 Mg\n0.826017 0.163009 0.388912 Mg\n0.826017 0.163009 0.861088 Mg\n0.839521 0.669761 0.365246 Mg\n0.839521 0.669761 0.884754 Mg\n0.192821 0.846410 0.125000 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Sr",
"density": 2.1434089079129666,
"density_atomic": 0.041503449963406776,
"volume": 385.5101205829168,
"volume_molar": 14.509976315968112,
"formula_full": "Sr1 Mg14 Ga1",
"formula_reduced": "SrMg14Ga",
"formula_anonymous": "ABC14",
"energy": -27.0180738,
"energy_per_atom": -1.6886296125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.0180738,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.068000Z",
"spacegroup": 38
},
{
"id": "mp-977400",
"created_at": "2022-09-04T14:40:02.009649Z",
"structure_string": "Er1 In1 Rh2\n1.0\n0.000000 3.312124 3.312124\n3.312124 0.000000 3.312124\n3.312124 3.312124 0.000000\nEr In Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"In",
"Rh"
],
"chemical_system": "Er-In-Rh",
"density": 11.14857796516592,
"density_atomic": 0.0550440312557514,
"volume": 72.66909615349168,
"volume_molar": 10.940588148457538,
"formula_full": "Er1 In1 Rh2",
"formula_reduced": "ErInRh2",
"formula_anonymous": "ABC2",
"energy": -25.18539352,
"energy_per_atom": -6.29634838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.18539352,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.770000Z",
"spacegroup": 225
},
{
"id": "mp-1205621",
"created_at": "2022-09-04T14:40:02.131694Z",
"structure_string": "Rb3 U1 F6\n1.0\n-3.663236 3.663236 4.905932\n3.663236 -3.663236 4.905932\n3.663236 3.663236 -4.905932\nRb U F\n3 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 U\n0.000000 0.306397 0.306397 F\n0.000000 0.693603 0.693603 F\n0.306397 0.000000 0.306397 F\n0.693603 0.000000 0.693603 F\n0.230380 0.230380 0.000000 F\n0.769620 0.769620 0.000000 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"U",
"F"
],
"chemical_system": "F-Rb-U",
"density": 3.836570779248774,
"density_atomic": 0.03797420472227056,
"volume": 263.33665373998855,
"volume_molar": 15.858503960895915,
"formula_full": "Rb3 U1 F6",
"formula_reduced": "Rb3UF6",
"formula_anonymous": "AB3C6",
"energy": -57.64817345,
"energy_per_atom": -5.764817345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.87617345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5237373,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.429000Z",
"spacegroup": 139
},
{
"id": "mp-1080332",
"created_at": "2022-09-04T14:40:02.263627Z",
"structure_string": "Ce2 Se4\n1.0\n-4.489085 4.489085 4.902428\n4.489085 -4.489085 4.902428\n4.489085 4.489085 -4.902428\nCe Se\n2 4\ndirect\n0.750000 0.250000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.770306 0.125000 0.145306 Se\n0.979694 0.625000 0.854694 Se\n0.375000 0.229694 0.354694 Se\n0.875000 0.020306 0.645306 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 2.5047301655694243,
"density_atomic": 0.015183237221097282,
"volume": 395.1726441883508,
"volume_molar": 39.663088130060736,
"formula_full": "Ce2 Se4",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -34.21752488,
"energy_per_atom": -5.702920813333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.32952488,
"band_gap": 0.9663,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.322000Z",
"spacegroup": 122
},
{
"id": "mp-1228498",
"created_at": "2022-09-04T14:40:02.281510Z",
"structure_string": "Ba2 Sr1 P2 O8\n1.0\n7.211866 -2.806537 0.000000\n7.211866 2.806537 0.000000\n6.119687 0.000000 4.736781\nBa Sr P O\n2 1 2 8\ndirect\n0.208584 0.208584 0.208584 Ba\n0.791416 0.791416 0.791416 Ba\n0.000000 0.000000 0.000000 Sr\n0.403855 0.403855 0.403855 P\n0.596145 0.596145 0.596145 P\n0.276964 0.732465 0.276964 O\n0.276964 0.276964 0.732465 O\n0.732465 0.276964 0.276964 O\n0.723036 0.267535 0.723036 O\n0.723036 0.723036 0.267535 O\n0.267535 0.723036 0.723036 O\n0.330734 0.330734 0.330734 O\n0.669266 0.669266 0.669266 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"P",
"O"
],
"chemical_system": "Ba-O-P-Sr",
"density": 4.782191135762284,
"density_atomic": 0.06779717997450253,
"volume": 191.7483884269095,
"volume_molar": 8.8825829662308,
"formula_full": "Ba2 Sr1 P2 O8",
"formula_reduced": "Ba2Sr(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -98.77274053,
"energy_per_atom": -7.597903117692307,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.27674053,
"band_gap": 5.309799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.703000Z",
"spacegroup": 166
},
{
"id": "mp-765679",
"created_at": "2022-09-04T14:40:02.334914Z",
"structure_string": "Na5 Ni6 O12\n1.0\n5.984431 0.000000 0.000000\n2.654850 6.318731 0.000000\n1.572182 2.289535 6.322880\nNa Ni O\n5 6 12\ndirect\n0.320252 0.176694 0.827053 Na\n0.500000 0.500000 0.500000 Na\n0.838310 0.185570 0.817238 Na\n0.161690 0.814430 0.182762 Na\n0.679748 0.823306 0.172947 Na\n0.580560 0.668621 0.833774 Ni\n0.080141 0.668154 0.833011 Ni\n0.248332 0.002874 0.501457 Ni\n0.419440 0.331379 0.166226 Ni\n0.751668 0.997126 0.498543 Ni\n0.919859 0.331846 0.166989 Ni\n0.209929 0.895668 0.804213 O\n0.404406 0.215477 0.468527 O\n0.104594 0.783964 0.531781 O\n0.709545 0.896787 0.801071 O\n0.549793 0.556888 0.138618 O\n0.290455 0.103213 0.198929 O\n0.895406 0.216036 0.468219 O\n0.595594 0.784523 0.531473 O\n0.450207 0.443112 0.861382 O\n0.054302 0.554121 0.133274 O\n0.790071 0.104332 0.195787 O\n0.945698 0.445879 0.866726 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Na",
"Ni",
"O"
],
"chemical_system": "Na-Ni-O",
"density": 4.577560437103833,
"density_atomic": 0.09619669812042876,
"volume": 239.0934455068954,
"volume_molar": 6.260236450590928,
"formula_full": "Na5 Ni6 O12",
"formula_reduced": "Na5(NiO2)6",
"formula_anonymous": "A5B6C12",
"energy": -129.85978966,
"energy_per_atom": -5.646077811304347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.36978966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.000732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.483000Z",
"spacegroup": 2
},
{
"id": "mp-1188909",
"created_at": "2022-09-04T14:40:01.886524Z",
"structure_string": "Eu4 P12\n1.0\n3.670569 5.601698 0.000000\n-3.670569 5.601698 0.000000\n0.000000 1.949128 8.098686\nEu P\n4 12\ndirect\n0.292847 0.292847 0.772933 Eu\n0.707153 0.707153 0.227067 Eu\n0.957411 0.957411 0.742137 Eu\n0.042589 0.042589 0.257863 Eu\n0.678735 0.678735 0.837730 P\n0.321265 0.321265 0.162270 P\n0.576592 0.576592 0.633056 P\n0.423408 0.423408 0.366944 P\n0.842218 0.359180 0.977869 P\n0.359180 0.842218 0.977869 P\n0.157782 0.640820 0.022131 P\n0.640820 0.157782 0.022131 P\n0.907259 0.390442 0.509782 P\n0.390442 0.907259 0.509782 P\n0.092741 0.609558 0.490218 P\n0.609558 0.092741 0.490218 P\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Eu",
"P"
],
"chemical_system": "Eu-P",
"density": 4.883982955271662,
"density_atomic": 0.04804213975722642,
"volume": 333.04095281462367,
"volume_molar": 12.535121854338636,
"formula_full": "Eu4 P12",
"formula_reduced": "EuP3",
"formula_anonymous": "AB3",
"energy": -116.80577381,
"energy_per_atom": -7.300360863125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.80577381,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.8900651,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.755000Z",
"spacegroup": 12
},
{
"id": "mp-1245493",
"created_at": "2022-09-04T14:40:02.005728Z",
"structure_string": "Ba16 Ge4 N16\n1.0\n12.859968 0.000000 0.000000\n0.000000 4.022952 0.000000\n0.000000 0.000000 17.184198\nBa Ge N\n16 4 16\ndirect\n0.614867 0.250000 0.876492 Ba\n0.114867 0.250000 0.623508 Ba\n0.385133 0.750000 0.123508 Ba\n0.885133 0.750000 0.376492 Ba\n0.625278 0.250000 0.462238 Ba\n0.125278 0.250000 0.037762 Ba\n0.374722 0.750000 0.537762 Ba\n0.874722 0.750000 0.962238 Ba\n0.867762 0.250000 0.766063 Ba\n0.367762 0.250000 0.733937 Ba\n0.132238 0.750000 0.233937 Ba\n0.632238 0.750000 0.266063 Ba\n0.871660 0.250000 0.162733 Ba\n0.371660 0.250000 0.337267 Ba\n0.128340 0.750000 0.837267 Ba\n0.628340 0.750000 0.662733 Ba\n0.619923 0.250000 0.072704 Ge\n0.119923 0.250000 0.427296 Ge\n0.380077 0.750000 0.927296 Ge\n0.880077 0.750000 0.572704 Ge\n0.554475 0.250000 0.161463 N\n0.054475 0.250000 0.338537 N\n0.445525 0.750000 0.838537 N\n0.945525 0.750000 0.661463 N\n0.737370 0.250000 0.021218 N\n0.237370 0.250000 0.478782 N\n0.262630 0.750000 0.978782 N\n0.762630 0.750000 0.521218 N\n0.772206 0.250000 0.308941 N\n0.272206 0.250000 0.191059 N\n0.227794 0.750000 0.691059 N\n0.727794 0.750000 0.808941 N\n0.005070 0.250000 0.886487 N\n0.505070 0.250000 0.613513 N\n0.994930 0.750000 0.113513 N\n0.494930 0.750000 0.386487 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"N"
],
"chemical_system": "Ba-Ge-N",
"density": 5.065340371920954,
"density_atomic": 0.04049379631042968,
"volume": 889.0250675441797,
"volume_molar": 14.871761377554328,
"formula_full": "Ba16 Ge4 N16",
"formula_reduced": "Ba4GeN4",
"formula_anonymous": "AB4C4",
"energy": -197.56540322,
"energy_per_atom": -5.487927867222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.78940322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.95486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.505000Z",
"spacegroup": 62
},
{
"id": "mp-757432",
"created_at": "2022-09-04T14:40:02.011690Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.832334 0.000000 0.000000\n4.879474 8.553610 0.000000\n0.180752 0.097759 13.896344\nLi V P O\n14 6 16 58\ndirect\n0.094284 0.674092 0.565384 Li\n0.333524 0.319207 0.385090 Li\n0.324776 0.329582 0.885191 Li\n0.234013 0.678167 0.062621 Li\n0.674370 0.091363 0.064759 Li\n0.328796 0.763876 0.439599 Li\n0.671358 0.235596 0.564283 Li\n0.343433 0.896652 0.935820 Li\n0.765232 0.334307 0.936451 Li\n0.669338 0.671092 0.614796 Li\n0.906513 0.326036 0.435927 Li\n0.897484 0.767371 0.939194 Li\n0.021368 0.037418 0.002638 Li\n0.001412 0.005325 0.507706 Li\n0.436654 0.564815 0.247680 V\n0.565869 0.434747 0.751810 V\n0.432766 0.003379 0.744749 V\n0.564623 0.994681 0.253822 V\n0.002575 0.434758 0.246619 V\n0.997723 0.564164 0.750929 V\n0.087480 0.219206 0.838232 P\n0.216912 0.084687 0.339010 P\n0.092075 0.682584 0.345410 P\n0.336078 0.333595 0.128494 P\n0.335718 0.335114 0.625850 P\n0.227228 0.680138 0.844336 P\n0.319245 0.774222 0.657494 P\n0.681329 0.087224 0.847654 P\n0.312912 0.916375 0.152359 P\n0.680653 0.223838 0.342987 P\n0.775293 0.312523 0.158259 P\n0.668686 0.662639 0.371749 P\n0.660897 0.672817 0.873876 P\n0.910589 0.316179 0.650849 P\n0.778902 0.915631 0.658452 P\n0.914668 0.774568 0.160450 P\n0.987988 0.233295 0.558684 O\n0.077722 0.253097 0.340633 O\n0.230047 0.986056 0.059736 O\n0.253831 0.075791 0.840930 O\n0.101622 0.368827 0.835636 O\n0.188268 0.334414 0.175427 O\n0.104679 0.520362 0.332848 O\n0.003310 0.774504 0.070860 O\n0.077034 0.669051 0.846671 O\n0.337885 0.187453 0.674628 O\n0.369195 0.097821 0.330842 O\n0.187712 0.482942 0.663115 O\n0.335950 0.331028 0.021156 O\n0.336958 0.326906 0.517692 O\n0.327398 0.488948 0.163854 O\n0.517277 0.104865 0.833307 O\n0.485816 0.188479 0.170155 O\n0.262336 0.657096 0.337959 O\n0.214365 0.783916 0.750368 O\n0.229396 0.772121 0.569460 O\n0.237290 0.766360 0.931633 O\n0.368661 0.515255 0.832659 O\n0.485517 0.332209 0.661828 O\n0.338136 0.747677 0.162378 O\n0.518376 0.372384 0.328686 O\n0.654902 0.082993 0.341671 O\n0.197798 0.013153 0.239391 O\n0.210651 0.986187 0.419689 O\n0.788794 0.013464 0.577876 O\n0.336012 0.920079 0.658373 O\n0.482774 0.628463 0.666691 O\n0.667217 0.249305 0.847225 O\n0.519632 0.663034 0.334215 O\n0.616930 0.466682 0.171941 O\n0.776873 0.225461 0.068900 O\n0.766396 0.230370 0.430426 O\n0.789852 0.205978 0.250452 O\n0.748464 0.329854 0.660650 O\n0.515096 0.818519 0.823776 O\n0.466421 0.918728 0.166671 O\n0.666435 0.520581 0.838847 O\n0.642882 0.690796 0.980892 O\n0.667116 0.663401 0.479122 O\n0.819526 0.514381 0.332785 O\n0.627126 0.903007 0.664098 O\n0.666660 0.810449 0.325155 O\n0.911064 0.344634 0.160855 O\n0.014463 0.206537 0.738398 O\n0.988005 0.210350 0.918804 O\n0.890946 0.480601 0.664158 O\n0.809801 0.675043 0.835905 O\n0.906633 0.623095 0.172203 O\n0.750209 0.920081 0.162823 O\n0.762365 0.997363 0.938425 O\n0.790988 0.991061 0.758799 O\n0.920381 0.749266 0.657337 O\n0.016875 0.766705 0.436288 O\n0.003640 0.790191 0.253424 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5949611231099756,
"density_atomic": 0.08043058536553238,
"volume": 1168.7096341870295,
"volume_molar": 7.487376515577021,
"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -705.8640163,
"energy_per_atom": -7.509191662765957,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.8180163,
"band_gap": 0.3580000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0410862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.204000Z",
"spacegroup": 1
},
{
"id": "mp-650328",
"created_at": "2022-09-04T14:40:02.069116Z",
"structure_string": "Nb12 Te48\n1.0\n9.340803 0.000000 0.000000\n0.000000 9.340803 0.000000\n0.000000 0.000000 20.981852\nNb Te\n12 48\ndirect\n0.500000 0.000000 0.430922 Nb\n0.000000 0.500000 0.762063 Nb\n0.500000 0.000000 0.737937 Nb\n0.000000 0.500000 0.414995 Nb\n0.000000 0.500000 0.569078 Nb\n0.000000 0.500000 0.914995 Nb\n0.500000 0.000000 0.237937 Nb\n0.000000 0.500000 0.262063 Nb\n0.500000 0.000000 0.930922 Nb\n0.500000 0.000000 0.585005 Nb\n0.000000 0.500000 0.069078 Nb\n0.500000 0.000000 0.085005 Nb\n0.262006 0.090270 0.003044 Te\n0.737994 0.909730 0.003044 Te\n0.715443 0.095547 0.834398 Te\n0.409730 0.237994 0.503044 Te\n0.595547 0.215443 0.334398 Te\n0.595547 0.784557 0.834398 Te\n0.237994 0.409730 0.996956 Te\n0.409730 0.762006 0.003044 Te\n0.284557 0.904453 0.834398 Te\n0.404453 0.215443 0.834398 Te\n0.241468 0.417113 0.334913 Te\n0.741468 0.082887 0.165087 Te\n0.784557 0.404453 0.165602 Te\n0.737994 0.090270 0.503044 Te\n0.762006 0.590270 0.996956 Te\n0.917113 0.741468 0.834913 Te\n0.715443 0.904453 0.334398 Te\n0.762006 0.409730 0.496956 Te\n0.784557 0.595547 0.665602 Te\n0.590270 0.237994 0.003044 Te\n0.284557 0.095547 0.334398 Te\n0.417113 0.241468 0.165087 Te\n0.095547 0.284557 0.165602 Te\n0.090270 0.737994 0.996956 Te\n0.237994 0.590270 0.496956 Te\n0.758532 0.582887 0.334913 Te\n0.417113 0.758532 0.665087 Te\n0.909730 0.737994 0.496956 Te\n0.741468 0.917113 0.665087 Te\n0.758532 0.417113 0.834913 Te\n0.082887 0.258532 0.834913 Te\n0.590270 0.762006 0.503044 Te\n0.262006 0.909730 0.503044 Te\n0.582887 0.241468 0.665087 Te\n0.909730 0.262006 0.996956 Te\n0.090270 0.262006 0.496956 Te\n0.215443 0.595547 0.165602 Te\n0.258532 0.917113 0.165087 Te\n0.404453 0.784557 0.334398 Te\n0.082887 0.741468 0.334913 Te\n0.904453 0.715443 0.165602 Te\n0.582887 0.758532 0.165087 Te\n0.215443 0.404453 0.665602 Te\n0.241468 0.582887 0.834913 Te\n0.095547 0.715443 0.665602 Te\n0.904453 0.284557 0.665602 Te\n0.917113 0.258532 0.334913 Te\n0.258532 0.082887 0.665087 Te\n",
"nsites": 60,
"nelements": 2,
"elements": [
"Nb",
"Te"
],
"chemical_system": "Nb-Te",
"density": 6.566833675690488,
"density_atomic": 0.03277472115924144,
"volume": 1830.6791904797608,
"volume_molar": 18.37434628578662,
"formula_full": "Nb12 Te48",
"formula_reduced": "NbTe4",
"formula_anonymous": "AB4",
"energy": -312.21834563000004,
"energy_per_atom": -5.203639093833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.96234563,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0414124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.409000Z",
"spacegroup": 130
},
{
"id": "mp-1178245",
"created_at": "2022-09-04T14:39:49.286109Z",
"structure_string": "Fe18 O18 F18\n1.0\n3.095442 0.000000 0.000000\n0.000000 14.226767 0.000000\n0.000000 0.021194 14.228242\nFe O F\n18 18 18\ndirect\n0.000000 0.005561 0.984904 Fe\n0.000000 0.987355 0.668247 Fe\n0.000000 0.986943 0.343800 Fe\n0.500000 0.846201 0.837069 Fe\n0.500000 0.837511 0.512003 Fe\n0.500000 0.824618 0.150334 Fe\n0.000000 0.655158 0.003489 Fe\n0.000000 0.663491 0.657322 Fe\n0.000000 0.660384 0.330090 Fe\n0.500000 0.499147 0.515425 Fe\n0.500000 0.519346 0.831105 Fe\n0.500000 0.512436 0.169195 Fe\n0.000000 0.321959 0.000721 Fe\n0.000000 0.335170 0.657463 Fe\n0.000000 0.320498 0.336007 Fe\n0.500000 0.171541 0.844080 Fe\n0.500000 0.180917 0.505235 Fe\n0.500000 0.179676 0.168864 Fe\n0.500000 0.937866 0.733773 O\n0.500000 0.926939 0.395227 O\n0.000000 0.896265 0.905259 O\n0.000000 0.902910 0.561603 O\n0.000000 0.767912 0.097388 O\n0.500000 0.732514 0.599641 O\n0.500000 0.602899 0.725056 O\n0.500000 0.600203 0.066700 O\n0.000000 0.566251 0.897550 O\n0.000000 0.565035 0.557448 O\n0.000000 0.564873 0.235939 O\n0.500000 0.395317 0.602970 O\n0.500000 0.269289 0.400175 O\n0.500000 0.267821 0.064707 O\n0.000000 0.236295 0.893739 O\n0.000000 0.228914 0.569212 O\n0.000000 0.229670 0.233291 O\n0.500000 0.068034 0.934355 O\n0.500000 0.941296 0.069768 F\n0.000000 0.896162 0.226350 F\n0.000000 0.770881 0.773049 F\n0.000000 0.761987 0.428652 F\n0.500000 0.730742 0.933404 F\n0.500000 0.735799 0.268181 F\n0.500000 0.599582 0.397698 F\n0.000000 0.430535 0.771165 F\n0.000000 0.436480 0.428970 F\n0.000000 0.434140 0.104670 F\n0.500000 0.400117 0.938155 F\n0.500000 0.398728 0.266044 F\n0.500000 0.266868 0.732083 F\n0.000000 0.106077 0.763617 F\n0.000000 0.100043 0.433904 F\n0.000000 0.097754 0.105277 F\n0.500000 0.066513 0.600044 F\n0.500000 0.059376 0.269581 F\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.333432105330121,
"density_atomic": 0.08618141625517191,
"volume": 626.5852006900543,
"volume_molar": 6.987748660533993,
"formula_full": "Fe18 O18 F18",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -385.5697228300001,
"energy_per_atom": -7.140180052407409,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.27972283,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.3796493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.494000Z",
"spacegroup": 6
}
]
}