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=-is_theoretical&page=72",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=70",
"results": [
{
"id": "mp-1224971",
"created_at": "2022-09-04T14:39:09.398767Z",
"structure_string": "Fe1 Co1 S2\n1.0\n1.671967 -2.895931 0.000000\n1.671967 2.895931 0.000000\n0.000000 0.000000 5.103039\nFe Co S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n0.333333 0.666667 0.254219 S\n0.666667 0.333333 0.745781 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Fe",
"Co",
"S"
],
"chemical_system": "Co-Fe-S",
"density": 6.01180018116777,
"density_atomic": 0.08094409968083822,
"volume": 49.41681995070623,
"volume_molar": 7.439876141368229,
"formula_full": "Fe1 Co1 S2",
"formula_reduced": "FeCoS2",
"formula_anonymous": "ABC2",
"energy": -25.90913423,
"energy_per_atom": -6.4772835575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.90313423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.503000Z",
"spacegroup": 164
},
{
"id": "mp-1047976",
"created_at": "2022-09-04T14:39:09.399244Z",
"structure_string": "Ca1 Sb4 O8\n1.0\n1.621349 8.137840 0.000000\n-1.621349 8.137840 0.000000\n0.000000 5.641179 7.772820\nCa Sb O\n1 4 8\ndirect\n0.584689 0.584689 0.941096 Ca\n0.399877 0.399877 0.343930 Sb\n0.878595 0.878595 0.740867 Sb\n0.160462 0.160462 0.173542 Sb\n0.639263 0.639263 0.549960 Sb\n0.117973 0.117973 0.414991 O\n0.556831 0.556831 0.241731 O\n0.477462 0.477462 0.681046 O\n0.890575 0.890575 0.522080 O\n0.958276 0.958276 0.160734 O\n0.189318 0.189318 0.944227 O\n0.100139 0.100139 0.734279 O\n0.749574 0.749574 0.120871 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 5.303605185163235,
"density_atomic": 0.0633795412197819,
"volume": 205.11350744745477,
"volume_molar": 9.501710874045237,
"formula_full": "Ca1 Sb4 O8",
"formula_reduced": "Ca(SbO2)4",
"formula_anonymous": "AB4C8",
"energy": -82.97431637999999,
"energy_per_atom": -6.382639721538461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.47831638,
"band_gap": 1.4866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.198000Z",
"spacegroup": 8
},
{
"id": "mp-1207564",
"created_at": "2022-09-04T14:39:09.402925Z",
"structure_string": "Yb4 Mn4 Fe4 O20\n1.0\n5.724804 0.000000 0.000000\n0.000000 7.244445 0.000000\n0.000000 0.000000 8.392482\nYb Mn Fe O\n4 4 4 20\ndirect\n0.500000 0.367867 0.330817 Yb\n0.500000 0.632133 0.669183 Yb\n0.500000 0.132133 0.830817 Yb\n0.500000 0.867867 0.169183 Yb\n0.251033 0.000000 0.500000 Mn\n0.748967 0.000000 0.500000 Mn\n0.748967 0.500000 0.000000 Mn\n0.251033 0.500000 0.000000 Mn\n0.000000 0.100387 0.148190 Fe\n0.000000 0.899613 0.851810 Fe\n0.000000 0.399613 0.648190 Fe\n0.000000 0.600387 0.351810 Fe\n0.248491 0.109253 0.289818 O\n0.751509 0.890747 0.710182 O\n0.248491 0.890747 0.710182 O\n0.751509 0.390747 0.789818 O\n0.751509 0.109253 0.289818 O\n0.248491 0.609253 0.210182 O\n0.751509 0.609253 0.210182 O\n0.248491 0.390747 0.789818 O\n0.209823 0.000000 0.000000 O\n0.790177 0.000000 0.000000 O\n0.790177 0.500000 0.500000 O\n0.209823 0.500000 0.500000 O\n0.500000 0.339288 0.055669 O\n0.500000 0.660712 0.944331 O\n0.500000 0.160712 0.555669 O\n0.500000 0.839288 0.444331 O\n0.000000 0.343097 0.075854 O\n0.000000 0.656903 0.924146 O\n0.000000 0.156903 0.575854 O\n0.000000 0.843097 0.424146 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Yb",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Yb",
"density": 6.942878283408053,
"density_atomic": 0.09193773876132515,
"volume": 348.06163857339976,
"volume_molar": 6.550238064516433,
"formula_full": "Yb4 Mn4 Fe4 O20",
"formula_reduced": "YbMnFeO5",
"formula_anonymous": "ABCD5",
"energy": -246.60522148,
"energy_per_atom": -7.70641317125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.16922148,
"band_gap": 0.2388999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0022762,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.136000Z",
"spacegroup": 55
},
{
"id": "mp-1223158",
"created_at": "2022-09-04T14:39:07.490789Z",
"structure_string": "Na1 Eu1 Ti8 P12 O48\n1.0\n-4.266330 -7.383542 0.002379\n8.532226 -4.924561 7.335854\n-4.268248 2.459895 7.337231\nNa Eu Ti P O\n1 1 8 12 48\ndirect\n0.999678 0.999782 0.000106 Na\n0.500174 0.500038 0.499979 Eu\n0.000602 0.361413 0.724310 Ti\n0.499618 0.862843 0.225172 Ti\n0.999511 0.638489 0.275759 Ti\n0.500346 0.137198 0.774925 Ti\n0.499214 0.349147 0.199673 Ti\n0.000786 0.855791 0.709733 Ti\n0.500721 0.650884 0.800319 Ti\n0.999281 0.144206 0.289974 Ti\n0.214057 0.243475 0.996763 P\n0.716890 0.744368 0.498638 P\n0.638608 0.391087 0.848916 P\n0.136087 0.891351 0.352156 P\n0.146626 0.607155 0.635557 P\n0.648097 0.105927 0.133857 P\n0.785867 0.756591 0.003352 P\n0.283002 0.255687 0.501386 P\n0.361628 0.608949 0.151149 P\n0.863841 0.108658 0.647545 P\n0.853394 0.392741 0.364425 P\n0.351836 0.894090 0.866252 P\n0.953974 0.484699 0.289271 O\n0.454946 0.984290 0.790022 O\n0.862899 0.666996 0.106989 O\n0.362407 0.167634 0.605282 O\n0.182296 0.621144 0.151222 O\n0.683303 0.122359 0.652174 O\n0.046089 0.515281 0.710810 O\n0.545172 0.015709 0.210105 O\n0.137137 0.333002 0.893124 O\n0.637591 0.832426 0.394863 O\n0.817869 0.378898 0.848830 O\n0.316486 0.877682 0.347875 O\n0.913133 0.822757 0.917205 O\n0.415041 0.324134 0.418199 O\n0.406069 0.501575 0.241790 O\n0.908098 0.002199 0.736906 O\n0.677440 0.417370 0.325330 O\n0.179082 0.914942 0.825702 O\n0.086910 0.177292 0.082852 O\n0.584885 0.675919 0.581886 O\n0.594056 0.498416 0.758255 O\n0.091717 0.997746 0.262847 O\n0.322609 0.582657 0.674599 O\n0.820891 0.085131 0.174086 O\n0.314207 0.303959 0.114014 O\n0.815611 0.800284 0.617471 O\n0.586836 0.401079 0.015563 O\n0.086995 0.900026 0.519520 O\n0.100773 0.715610 0.702545 O\n0.596803 0.214972 0.202288 O\n0.685713 0.696069 0.886063 O\n0.184337 0.199671 0.382683 O\n0.413290 0.598929 0.984485 O\n0.912757 0.099974 0.480204 O\n0.899309 0.284389 0.297240 O\n0.403151 0.785039 0.797832 O\n0.630045 0.115043 0.961399 O\n0.135631 0.610998 0.461906 O\n0.318274 0.167026 0.909161 O\n0.813228 0.662474 0.410968 O\n0.551901 0.299045 0.773614 O\n0.051500 0.795205 0.282688 O\n0.369860 0.884977 0.038557 O\n0.864339 0.388835 0.538064 O\n0.681863 0.833120 0.090866 O\n0.186742 0.337559 0.589075 O\n0.448324 0.700912 0.226419 O\n0.948550 0.204677 0.717209 O\n",
"nsites": 70,
"nelements": 5,
"elements": [
"Na",
"Eu",
"Ti",
"P",
"O"
],
"chemical_system": "Eu-Na-O-P-Ti",
"density": 3.0488446958137034,
"density_atomic": 0.07571164190118376,
"volume": 924.5605859579905,
"volume_molar": 7.954048556838712,
"formula_full": "Na1 Eu1 Ti8 P12 O48",
"formula_reduced": "NaEuTi8(PO4)12",
"formula_anonymous": "ABC8D12E48",
"energy": -590.32706555,
"energy_per_atom": -8.43324379357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.35106555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.835000Z",
"spacegroup": 2
},
{
"id": "mp-1209187",
"created_at": "2022-09-04T14:39:09.492555Z",
"structure_string": "Rb1 Sc1 S2 O8\n1.0\n2.529818 -4.381772 0.000000\n2.529818 4.381772 0.000000\n0.000000 0.000000 8.768509\nRb Sc S O\n1 1 2 8\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Sc\n0.333333 0.666667 0.210598 S\n0.666667 0.333333 0.789402 S\n0.095961 0.361742 0.151378 O\n0.638258 0.734219 0.151378 O\n0.361742 0.095961 0.848622 O\n0.265781 0.904039 0.151378 O\n0.734219 0.638258 0.848622 O\n0.904039 0.265781 0.848622 O\n0.333333 0.666667 0.376825 O\n0.666667 0.333333 0.623175 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"S",
"O"
],
"chemical_system": "O-Rb-S-Sc",
"density": 2.755179363365376,
"density_atomic": 0.06172860239305604,
"volume": 194.39934705778956,
"volume_molar": 9.755835263617506,
"formula_full": "Rb1 Sc1 S2 O8",
"formula_reduced": "RbSc(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -85.09512819999999,
"energy_per_atom": -7.091260683333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.5991282,
"band_gap": 4.2794,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000964,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.824000Z",
"spacegroup": 150
},
{
"id": "mp-40134",
"created_at": "2022-09-04T14:39:08.103123Z",
"structure_string": "Zn1 Si1 H12 O6 F6\n1.0\n4.287414 -4.781663 0.000000\n4.287414 4.781663 0.000000\n-1.045474 0.000000 6.336656\nZn Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Si\n0.944772 0.600612 0.792652 H\n0.811629 0.317138 0.196004 H\n0.803996 0.188371 0.682862 H\n0.792652 0.944772 0.600612 H\n0.682862 0.803996 0.188371 H\n0.600612 0.792652 0.944772 H\n0.399388 0.207348 0.055228 H\n0.317138 0.196004 0.811629 H\n0.207348 0.055228 0.399388 H\n0.196004 0.811629 0.317138 H\n0.188371 0.682862 0.803996 H\n0.055228 0.399388 0.207348 H\n0.938895 0.302013 0.125968 O\n0.874032 0.061105 0.697987 O\n0.697987 0.874032 0.061105 O\n0.302013 0.125968 0.938895 O\n0.125968 0.938895 0.302013 O\n0.061105 0.697987 0.874032 O\n0.728072 0.440070 0.634438 F\n0.634438 0.728072 0.440070 F\n0.559930 0.365562 0.271928 F\n0.440070 0.634438 0.728072 F\n0.365562 0.271928 0.559930 F\n0.271928 0.559930 0.365562 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Zn",
"Si",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Si-Zn",
"density": 2.016923266311591,
"density_atomic": 0.10007113709246335,
"volume": 259.8151750386989,
"volume_molar": 6.017859829488782,
"formula_full": "Zn1 Si1 H12 O6 F6",
"formula_reduced": "ZnSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy": -137.28030452000002,
"energy_per_atom": -5.280011712307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.38630452,
"band_gap": 5.0995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.866000Z",
"spacegroup": 148
},
{
"id": "mp-1027171",
"created_at": "2022-09-04T14:39:08.107724Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.656635 -2.869376 0.000000\n1.656635 2.869376 0.000000\n0.000000 0.000000 39.328293\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666667 0.333333 0.422021 Te\n0.666667 0.333333 0.519865 Te\n0.333333 0.666667 0.093729 Mo\n0.666667 0.333333 0.657936 Mo\n0.333333 0.666667 0.470908 W\n0.666667 0.333333 0.280323 W\n0.333333 0.666667 0.323141 Se\n0.333333 0.666667 0.237481 Se\n0.333333 0.666667 0.696760 S\n0.666667 0.333333 0.054895 S\n0.666667 0.333333 0.132541 S\n0.333333 0.666667 0.619148 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.889487746660254,
"density_atomic": 0.032094592037559426,
"volume": 373.8947666309865,
"volume_molar": 18.763724283992932,
"formula_full": "Te2 Mo2 W2 Se2 S4",
"formula_reduced": "TeMoWSeS2",
"formula_anonymous": "ABCDE2",
"energy": -86.87955624,
"energy_per_atom": -7.23996302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.92355624,
"band_gap": 1.0100999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0673213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.716000Z",
"spacegroup": 156
},
{
"id": "mp-757871",
"created_at": "2022-09-04T14:39:08.918052Z",
"structure_string": "Li3 Co1 Ni3 O8\n1.0\n5.075196 1.498479 -2.460702\n1.631659 -5.526265 0.000000\n1.631659 -2.522254 -4.917096\nLi Co Ni O\n3 1 3 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.216506 0.228314 0.011809 O\n0.216506 0.228314 0.543371 O\n0.216506 0.759877 0.011809 O\n0.218275 0.739425 0.521151 O\n0.781725 0.260575 0.478849 O\n0.783494 0.240123 0.988191 O\n0.783494 0.771686 0.456629 O\n0.783494 0.771686 0.988191 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.622947585436621,
"density_atomic": 0.10879787434599689,
"volume": 137.8703406676613,
"volume_molar": 5.535163987532059,
"formula_full": "Li3 Co1 Ni3 O8",
"formula_reduced": "Li3CoNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -91.17332546,
"energy_per_atom": -6.078221697333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.41632546,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.994616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.781000Z",
"spacegroup": 166
},
{
"id": "mp-1052892",
"created_at": "2022-09-04T14:39:07.499568Z",
"structure_string": "V2 I6\n1.0\n10.693289 0.074880 -0.000014\n-5.281532 9.153811 0.000057\n-0.000005 0.000021 3.680141\nV I\n2 6\ndirect\n0.336015 0.667872 0.749999 V\n0.663660 0.332027 0.250008 V\n0.217322 0.438978 0.250003 I\n0.561256 0.780756 0.249998 I\n0.217329 0.778608 0.250005 I\n0.782972 0.561202 0.749992 I\n0.438782 0.219124 0.749995 I\n0.782664 0.221434 0.750000 I\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"I"
],
"chemical_system": "I-V",
"density": 3.963573663883357,
"density_atomic": 0.02211877865564711,
"volume": 361.6836229769645,
"volume_molar": 27.22637110192563,
"formula_full": "V2 I6",
"formula_reduced": "VI3",
"formula_anonymous": "AB3",
"energy": -32.57004482,
"energy_per_atom": -4.0712556025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.29604482,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.003001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.293000Z",
"spacegroup": 63
},
{
"id": "mp-1183511",
"created_at": "2022-09-04T14:39:10.464750Z",
"structure_string": "Ca1 Ag3\n1.0\n-2.189331 2.189331 4.410358\n2.189331 -2.189331 4.410358\n2.189331 2.189331 -4.410358\nCa Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ca",
"Ag"
],
"chemical_system": "Ag-Ca",
"density": 7.1419192014272745,
"density_atomic": 0.047304592237742527,
"volume": 84.55838663394191,
"volume_molar": 12.730562668702518,
"formula_full": "Ca1 Ag3",
"formula_reduced": "CaAg3",
"formula_anonymous": "AB3",
"energy": -11.29788872,
"energy_per_atom": -2.82447218,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.29788872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.839000Z",
"spacegroup": 139
},
{
"id": "mp-753727",
"created_at": "2022-09-04T14:39:07.060802Z",
"structure_string": "Y6 I14 O2\n1.0\n4.192693 -7.261958 0.000000\n4.192693 7.261958 0.000000\n0.000000 0.000000 14.890434\nY I O\n6 14 2\ndirect\n0.147008 0.852992 0.758793 Y\n0.147008 0.294017 0.758793 Y\n0.294017 0.147008 0.258793 Y\n0.705983 0.852992 0.758793 Y\n0.852992 0.705983 0.258793 Y\n0.852992 0.147008 0.258793 Y\n0.170490 0.829510 0.127658 I\n0.000903 0.500452 0.373544 I\n0.333333 0.666667 0.641277 I\n0.170490 0.340980 0.127658 I\n0.499548 0.999097 0.373544 I\n0.499548 0.500452 0.373544 I\n0.659020 0.829510 0.127658 I\n0.340980 0.170490 0.627658 I\n0.500452 0.499548 0.873544 I\n0.500452 0.000903 0.873544 I\n0.666667 0.333333 0.141277 I\n0.829510 0.659020 0.627658 I\n0.999097 0.499548 0.873544 I\n0.829510 0.170490 0.627658 I\n0.000000 0.000000 0.296204 O\n0.000000 0.000000 0.796204 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"I",
"O"
],
"chemical_system": "I-O-Y",
"density": 4.289135149831649,
"density_atomic": 0.024262666738531377,
"volume": 906.7428670180739,
"volume_molar": 24.820605355949102,
"formula_full": "Y6 I14 O2",
"formula_reduced": "Y3I7O",
"formula_anonymous": "AB3C7",
"energy": -114.48155815,
"energy_per_atom": -5.203707188636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.80155815,
"band_gap": 2.5815,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0032867,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.985000Z",
"spacegroup": 186
},
{
"id": "mp-1200988",
"created_at": "2022-09-04T14:39:10.669097Z",
"structure_string": "Hf14 Cu20\n1.0\n4.655270 -6.309719 0.000000\n4.655270 6.309719 0.000000\n0.000000 0.000000 9.345609\nHf Cu\n14 20\ndirect\n0.689616 0.310384 0.000000 Hf\n0.310384 0.689616 0.000000 Hf\n0.810384 0.189616 0.500000 Hf\n0.189616 0.810384 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Hf\n0.010251 0.510251 0.250000 Hf\n0.989749 0.489749 0.750000 Hf\n0.489749 0.989749 0.750000 Hf\n0.510251 0.010251 0.250000 Hf\n0.310490 0.310490 0.191266 Hf\n0.689510 0.689510 0.808734 Hf\n0.189510 0.189510 0.691266 Hf\n0.810490 0.810490 0.308734 Hf\n0.868066 0.159427 0.204875 Cu\n0.131934 0.840573 0.795125 Cu\n0.631934 0.340573 0.704875 Cu\n0.659427 0.368066 0.295125 Cu\n0.368066 0.659427 0.295125 Cu\n0.340573 0.631934 0.704875 Cu\n0.840573 0.131934 0.795125 Cu\n0.159427 0.868066 0.204875 Cu\n0.942598 0.649968 0.006804 Cu\n0.057402 0.350032 0.993196 Cu\n0.557402 0.850032 0.506804 Cu\n0.149968 0.442598 0.493196 Cu\n0.442598 0.149968 0.493196 Cu\n0.850032 0.557402 0.506804 Cu\n0.350032 0.057402 0.993196 Cu\n0.649968 0.942598 0.006804 Cu\n0.104327 0.104327 0.397096 Cu\n0.895673 0.895673 0.602904 Cu\n0.395673 0.395673 0.897096 Cu\n0.604327 0.604327 0.102904 Cu\n",
"nsites": 34,
"nelements": 2,
"elements": [
"Hf",
"Cu"
],
"chemical_system": "Cu-Hf",
"density": 11.401778701961856,
"density_atomic": 0.061927909680794056,
"volume": 549.0254745437428,
"volume_molar": 9.724437319200636,
"formula_full": "Hf14 Cu20",
"formula_reduced": "Hf7Cu10",
"formula_anonymous": "A7B10",
"energy": -227.44974406,
"energy_per_atom": -6.689698354705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.44974406,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.588000Z",
"spacegroup": 64
}
]
}