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{
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"results": [
{
"id": "jvasp-98801",
"created_at": "2022-09-04T14:35:49.560925Z",
"updated_at": "2022-09-04T14:35:49.560951Z",
"structure_string": "V4 Cd2 P4 O20\n1.0\n6.629686 0.040839 -1.477299\n-3.406443 5.687754 -1.477299\n-0.001115 -0.001982 8.783906\nV Cd P O\n4 2 4 20\ndirect\n0.088395 0.363835 0.737122 V\n0.613836 0.838393 0.237122 V\n0.626714 0.351272 0.262879 V\n0.601273 0.376713 0.762879 V\n0.998826 0.998824 -0.000000 Cd\n0.248825 0.748824 0.500000 Cd\n0.785900 0.786214 0.583764 P\n0.036214 0.535898 0.083764 P\n0.202451 0.202135 0.416236 P\n0.452136 0.952450 0.916236 P\n0.278945 0.751691 0.193411 O\n0.965152 0.986484 0.297830 O\n0.637687 0.917531 0.029067 O\n0.575814 0.571732 0.164488 O\n0.917322 0.438654 0.202170 O\n0.382951 0.097197 0.034467 O\n0.598485 0.812730 0.465533 O\n0.407246 0.411325 0.835513 O\n0.335533 0.308280 0.306589 O\n0.688656 0.667321 0.702170 O\n0.062731 0.348484 0.965534 O\n0.821734 0.325813 0.664488 O\n0.558281 0.085533 0.806589 O\n0.167532 0.387686 0.529068 O\n0.001692 0.028944 0.693412 O\n0.858620 0.638464 0.470933 O\n0.888466 0.608619 0.970933 O\n0.347198 0.132951 0.534467 O\n0.661326 0.157245 0.335512 O\n0.236486 0.715151 0.797831 O\n",
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"elements": [
"V",
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"P",
"O"
],
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"density_atomic": 0.09025080098595635,
"volume": 332.40702212347355,
"volume_molar": 6.672672922799972,
"formula_full": "V4 Cd2 P4 O20",
"formula_reduced": "V2Cd(PO5)2",
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{
"id": "jvasp-98802",
"created_at": "2022-09-04T14:35:54.243597Z",
"updated_at": "2022-09-04T14:35:54.243628Z",
"structure_string": "K8 Cr4 S4 O28\n1.0\n7.300568 0.000000 0.000000\n0.000000 7.334285 0.149349\n0.000000 0.265582 12.640072\nK Cr S O\n8 4 4 28\ndirect\n0.128656 0.132850 0.148250 K\n0.331530 0.850301 0.356471 K\n0.628656 0.367150 0.351750 K\n0.168470 0.350301 0.856471 K\n0.668470 0.149699 0.643529 K\n0.831530 0.649700 0.143529 K\n0.871344 0.867150 0.851750 K\n0.371344 0.632851 0.648250 K\n0.165809 0.352322 0.407002 Cr\n0.834191 0.647678 0.592998 Cr\n0.665809 0.147678 0.092998 Cr\n0.334191 0.852323 0.907002 Cr\n0.688028 0.381856 0.887274 S\n0.188028 0.118144 0.612726 S\n0.811972 0.881856 0.387274 S\n0.311972 0.618145 0.112726 S\n0.200437 0.011898 0.949145 O\n0.799564 -0.011899 0.050855 O\n0.927465 0.778062 0.480376 O\n0.045161 0.048729 0.684319 O\n0.999516 0.437666 0.336403 O\n0.295992 0.976731 0.562779 O\n0.210956 0.715395 0.838234 O\n0.195036 0.756732 0.159216 O\n0.000484 0.562335 0.663597 O\n0.572536 0.278061 0.980376 O\n0.499516 0.062334 0.163597 O\n0.795992 0.523270 0.937221 O\n0.804965 0.243268 0.840784 O\n0.289044 0.215395 0.338235 O\n0.545161 0.451271 0.815681 O\n0.204008 0.476731 0.062779 O\n0.072536 0.221939 0.519624 O\n0.500484 0.937666 0.836402 O\n0.700437 0.488102 0.550855 O\n0.954839 0.951271 0.315681 O\n0.304965 0.256732 0.659216 O\n0.299563 0.511899 0.449145 O\n0.695036 0.743269 0.340784 O\n0.427464 0.721939 0.019624 O\n0.454839 0.548730 0.184319 O\n0.789044 0.284605 0.161765 O\n0.704008 0.023270 0.437221 O\n0.710956 0.784605 0.661765 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Cr",
"S",
"O"
],
"chemical_system": "Cr-K-O-S",
"density": 2.6926700560127768,
"density_atomic": 0.06503910401677566,
"volume": 676.5160846719382,
"volume_molar": 9.25926156431475,
"formula_full": "K8 Cr4 S4 O28",
"formula_reduced": "K2CrSO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.2107143545454537,
"spacegroup": 14
},
{
"id": "jvasp-98803",
"created_at": "2022-09-04T14:38:07.801545Z",
"updated_at": "2022-09-04T14:38:07.801573Z",
"structure_string": "Li2 V6 Te4 O24\n1.0\n6.197119 -0.031710 -0.342787\n-1.832226 6.874078 -0.262933\n0.022107 0.033744 10.710575\nLi V Te O\n2 6 4 24\ndirect\n0.794379 0.759188 0.107399 Li\n0.205621 0.240812 0.892602 Li\n0.379884 0.802857 0.582427 V\n0.620110 0.230687 0.079448 V\n0.379890 0.769313 0.920552 V\n0.661861 0.219318 0.751537 V\n0.620116 0.197143 0.417573 V\n0.338139 0.780681 0.248464 V\n0.838172 0.776692 0.406664 Te\n0.140421 0.183159 0.214112 Te\n0.161828 0.223308 0.593336 Te\n0.859579 0.816841 0.785888 Te\n0.521886 0.161036 0.254233 O\n0.358373 0.269274 0.458152 O\n0.376266 0.280853 0.734441 O\n0.146641 0.877649 0.883487 O\n0.853359 0.122351 0.116514 O\n0.414913 0.839336 0.083280 O\n0.623734 0.719147 0.265560 O\n0.741621 0.461972 0.091047 O\n0.621339 0.121180 0.592665 O\n0.827545 0.438438 0.753401 O\n0.910878 0.100597 0.786625 O\n0.200456 0.588348 0.575679 O\n0.148038 0.942953 0.595146 O\n0.851962 0.057047 0.404854 O\n0.799544 0.411651 0.424321 O\n0.172455 0.561562 0.246600 O\n0.641627 0.730726 0.541848 O\n0.700300 0.775364 0.934706 O\n0.299700 0.224636 0.065294 O\n0.378661 0.878820 0.407336 O\n0.478114 0.838964 0.745768 O\n0.089121 0.899403 0.213376 O\n0.258378 0.538027 0.908954 O\n0.585087 0.160664 0.916720 O\n",
"nsites": 36,
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"elements": [
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"V",
"Te",
"O"
],
"chemical_system": "Li-O-Te-V",
"density": 4.422737617428121,
"density_atomic": 0.07898701982430453,
"volume": 455.7710884658886,
"volume_molar": 7.624215691888871,
"formula_full": "Li2 V6 Te4 O24",
"formula_reduced": "LiV3(TeO6)2",
"formula_anonymous": "AB2C3D12",
"energy_above_hull": 2.996192785185185,
"spacegroup": 2
},
{
"id": "jvasp-98810",
"created_at": "2022-09-04T14:37:40.378349Z",
"updated_at": "2022-09-04T14:37:40.378359Z",
"structure_string": "La3 Mg12 Cu3\n1.0\n10.314948 -0.000000 0.000000\n-5.157474 8.933007 -0.000000\n-0.000000 -0.000000 4.479646\nLa Mg Cu\n3 12 3\ndirect\n0.000000 0.407793 0.000000 La\n0.407793 0.000000 0.000000 La\n0.592207 0.592207 0.000000 La\n0.747270 0.000000 0.000000 Mg\n0.252730 0.252730 0.000000 Mg\n0.815973 0.520553 0.500000 Mg\n0.000000 0.747270 0.000000 Mg\n0.184028 0.704581 0.500000 Mg\n0.166161 0.000000 0.500000 Mg\n0.000000 0.166161 0.500000 Mg\n0.833840 0.833840 0.500000 Mg\n0.704581 0.184027 0.500000 Mg\n0.479447 0.295419 0.500000 Mg\n0.295420 0.479447 0.500000 Mg\n0.520554 0.815973 0.500000 Mg\n0.000000 0.000000 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n",
"nsites": 18,
"nelements": 3,
"elements": [
"La",
"Mg",
"Cu"
],
"chemical_system": "Cu-La-Mg",
"density": 3.6166571238398544,
"density_atomic": 0.043607791468331096,
"volume": 412.77027324513745,
"volume_molar": 13.809781594588221,
"formula_full": "La3 Mg12 Cu3",
"formula_reduced": "LaMg4Cu",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 189
},
{
"id": "jvasp-98811",
"created_at": "2022-09-04T14:35:51.481309Z",
"updated_at": "2022-09-04T14:35:51.481326Z",
"structure_string": "Mg10 Si12\n1.0\n14.240157 0.000000 -5.311450\n0.000000 4.070807 0.000000\n-0.001853 0.000000 6.938149\nMg Si\n10 12\ndirect\n0.000000 0.000000 -0.000001 Mg\n0.500000 0.500000 0.000001 Mg\n0.344807 0.000000 0.064611 Mg\n0.655194 0.000000 0.935391 Mg\n0.844806 0.500000 0.064609 Mg\n0.155194 0.500000 0.935389 Mg\n0.424465 0.000000 0.631857 Mg\n0.575536 0.000000 0.368146 Mg\n0.924465 0.500000 0.631855 Mg\n0.075535 0.500000 0.368143 Mg\n0.792436 0.000000 0.368527 Si\n0.207565 0.000000 0.631472 Si\n0.308207 0.500000 0.742675 Si\n0.691794 0.500000 0.257326 Si\n0.808207 0.000000 0.742675 Si\n0.057773 0.000000 0.671225 Si\n0.442227 0.500000 0.328775 Si\n0.557773 0.500000 0.671227 Si\n0.942227 0.000000 0.328774 Si\n0.707565 0.500000 0.631474 Si\n0.191794 0.000000 0.257325 Si\n0.292436 0.500000 0.368528 Si\n",
"nsites": 22,
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"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.395181052056545,
"density_atomic": 0.05470500138178264,
"volume": 402.1570138800186,
"volume_molar": 11.008391569121573,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy_above_hull": 1.814884132467532,
"spacegroup": 12
},
{
"id": "jvasp-98812",
"created_at": "2022-09-04T14:35:53.023437Z",
"updated_at": "2022-09-04T14:35:53.023457Z",
"structure_string": "Fe4 Se8 N4 Cl24\n1.0\n9.508113 0.124086 0.000000\n-3.790954 9.377265 0.000000\n0.000000 0.000000 11.402775\nFe Se N Cl\n4 8 4 24\ndirect\n0.328000 0.011930 0.806252 Fe\n0.328000 0.511929 0.693748 Fe\n0.672000 0.488071 0.306252 Fe\n0.672000 0.988070 0.193748 Fe\n0.719571 0.368562 0.677656 Se\n0.280429 0.631438 0.322344 Se\n0.779606 0.445211 0.959371 Se\n0.719571 0.868561 0.822344 Se\n0.779606 0.945210 0.540630 Se\n0.220394 0.054790 0.459370 Se\n0.280429 0.131438 0.177656 Se\n0.220394 0.554789 0.040630 Se\n0.719439 0.858162 0.671357 N\n0.719439 0.358163 0.828644 N\n0.280561 0.641837 0.171357 N\n0.280561 0.141838 0.328644 N\n0.879271 0.081675 0.874773 Cl\n0.367387 0.350119 0.583514 Cl\n0.508543 0.572283 0.830242 Cl\n0.667440 0.302380 0.407596 Cl\n0.508542 0.072284 0.669759 Cl\n0.491458 0.427716 0.169758 Cl\n0.111118 0.424661 0.786194 Cl\n0.491458 0.927716 0.330242 Cl\n0.931965 0.166343 0.582254 Cl\n0.120729 0.918325 0.125228 Cl\n0.931965 0.666343 0.917746 Cl\n0.632613 0.149881 0.083514 Cl\n0.120729 0.418325 0.374773 Cl\n0.068035 0.333657 0.082254 Cl\n0.888882 0.575339 0.213806 Cl\n0.367387 0.850119 0.916486 Cl\n0.888882 0.075340 0.286194 Cl\n0.068035 0.833657 0.417746 Cl\n0.879271 0.581675 0.625228 Cl\n0.632613 0.649881 0.416486 Cl\n0.332560 0.697620 0.592404 Cl\n0.332560 0.197621 0.907597 Cl\n0.667440 0.802379 0.092404 Cl\n0.111118 0.924660 0.713807 Cl\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Se",
"N",
"Cl"
],
"chemical_system": "Cl-Fe-N-Se",
"density": 2.8627173794190846,
"density_atomic": 0.0391375485531619,
"volume": 1022.0364197227785,
"volume_molar": 15.38711795354253,
"formula_full": "Fe4 Se8 N4 Cl24",
"formula_reduced": "FeSe2NCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.4030609888333332,
"spacegroup": 14
},
{
"id": "jvasp-98818",
"created_at": "2022-09-04T14:35:58.163899Z",
"updated_at": "2022-09-04T14:35:58.163927Z",
"structure_string": "Ho16 Cd4 Rh4\n1.0\n8.228880 0.000000 4.750945\n2.742960 7.758262 4.750945\n0.000000 0.000000 9.501892\nHo Cd Rh\n16 4 4\ndirect\n0.435788 0.064212 0.435788 Ho\n0.810909 0.189091 0.810910 Ho\n0.435788 0.435788 0.064212 Ho\n0.435788 0.064212 0.064212 Ho\n0.064212 0.435788 0.435788 Ho\n0.189091 0.189091 0.810909 Ho\n0.189091 0.810909 0.810910 Ho\n0.649842 0.050475 0.649842 Ho\n0.064212 0.064212 0.435788 Ho\n0.649842 0.649841 0.050476 Ho\n0.649842 0.649841 0.649842 Ho\n0.810909 0.189091 0.189091 Ho\n0.050475 0.649841 0.649842 Ho\n0.189091 0.810909 0.189091 Ho\n0.064212 0.435788 0.064212 Ho\n0.810909 0.810909 0.189091 Ho\n0.418150 0.745550 0.418151 Cd\n0.418150 0.418150 0.745550 Cd\n0.418150 0.418150 0.418150 Cd\n0.745550 0.418150 0.418150 Cd\n0.857404 0.857403 0.427790 Rh\n0.857404 0.427789 0.857404 Rh\n0.427789 0.857403 0.857404 Rh\n0.857404 0.857403 0.857404 Rh\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ho",
"Cd",
"Rh"
],
"chemical_system": "Cd-Ho-Rh",
"density": 9.581216024608693,
"density_atomic": 0.03956361626267214,
"volume": 606.6179552611765,
"volume_molar": 15.221411308859114,
"formula_full": "Ho16 Cd4 Rh4",
"formula_reduced": "Ho4CdRh",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.1307775027777776,
"spacegroup": 216
},
{
"id": "jvasp-98821",
"created_at": "2022-09-04T14:36:01.349966Z",
"updated_at": "2022-09-04T14:36:01.349977Z",
"structure_string": "Si8 Br32\n1.0\n10.945056 -0.000000 0.000000\n-0.000000 10.945056 0.000000\n-0.000000 -0.000000 10.945056\nSi Br\n8 32\ndirect\n0.370029 0.629972 0.129972 Si\n0.129972 0.129972 0.129972 Si\n0.870029 0.870029 0.870029 Si\n0.129972 0.370029 0.629972 Si\n0.629972 0.129972 0.370029 Si\n0.870029 0.629972 0.370029 Si\n0.370029 0.870029 0.629972 Si\n0.629972 0.370029 0.870029 Si\n0.246860 0.253140 0.746860 Br\n0.008242 0.252563 0.517763 Br\n0.752563 0.517763 0.491758 Br\n0.982238 0.991759 0.752563 Br\n0.008242 0.247438 0.017763 Br\n0.747438 0.017763 0.491758 Br\n0.491758 0.752563 0.517763 Br\n0.482237 0.991759 0.747438 Br\n0.753140 0.746860 0.253140 Br\n0.246860 0.246860 0.246860 Br\n0.253140 0.746860 0.246860 Br\n0.753140 0.753140 0.753140 Br\n0.991759 0.752563 0.982238 Br\n0.247438 0.017763 0.008242 Br\n0.247438 0.482237 0.508242 Br\n0.982238 0.508242 0.252563 Br\n0.252563 0.982238 0.508242 Br\n0.991759 0.747438 0.482237 Br\n0.252563 0.517763 0.008242 Br\n0.517763 0.491758 0.752563 Br\n0.482237 0.508242 0.247438 Br\n0.017763 0.491758 0.747438 Br\n0.508242 0.252563 0.982238 Br\n0.746860 0.253140 0.753140 Br\n0.746860 0.246860 0.253140 Br\n0.017763 0.008242 0.247438 Br\n0.752563 0.982238 0.991759 Br\n0.508242 0.247438 0.482237 Br\n0.747438 0.482237 0.991759 Br\n0.253140 0.753140 0.746860 Br\n0.517763 0.008242 0.252563 Br\n0.491758 0.747438 0.017763 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 3.522829989748764,
"density_atomic": 0.030507458379023182,
"volume": 1311.1547839561704,
"volume_molar": 19.739896667828614,
"formula_full": "Si8 Br32",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.4367210039999999,
"spacegroup": 205
},
{
"id": "jvasp-9883",
"created_at": "2022-09-04T14:38:14.051795Z",
"updated_at": "2022-09-04T14:38:14.051826Z",
"structure_string": "Ca2 Cu4 O8\n1.0\n4.872265 -0.000000 -2.558002\n-1.342983 4.683521 -2.558002\n0.667146 0.885335 7.189866\nCa Cu O\n2 4 8\ndirect\n0.375001 0.624999 0.750001 Ca\n0.625001 0.375000 0.250001 Ca\n0.000000 -0.000001 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500001 -0.000001 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.760801 0.787726 0.521602 O\n0.766128 0.239199 0.978399 O\n0.212274 0.239199 0.978399 O\n0.239200 0.212273 0.478399 O\n0.239201 0.766126 0.478399 O\n0.233873 0.760800 0.021602 O\n0.760801 0.233872 0.521602 O\n0.787728 0.760800 0.021602 O\n",
"nsites": 14,
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"elements": [
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"Cu",
"O"
],
"chemical_system": "Ca-Cu-O",
"density": 4.124532149903815,
"density_atomic": 0.07521365117393136,
"volume": 186.13642312916093,
"volume_molar": 8.006712433190906,
"formula_full": "Ca2 Cu4 O8",
"formula_reduced": "Ca(CuO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.1687393314285712,
"spacegroup": 141
},
{
"id": "jvasp-98831",
"created_at": "2022-09-04T14:36:02.698036Z",
"updated_at": "2022-09-04T14:36:02.698055Z",
"structure_string": "Hg4 C8 N8\n1.0\n7.707745 -0.028976 -2.377662\n-4.205397 6.459475 -2.377662\n0.015782 0.028976 8.066125\nHg C N\n4 8 8\ndirect\n0.375000 0.321758 0.446758 Hg\n0.678242 0.125000 0.053242 Hg\n0.071758 0.625000 0.946758 Hg\n0.875000 0.928241 0.553241 Hg\n0.213193 0.360152 0.228260 C\n0.734933 0.381892 0.271740 C\n0.618107 0.889847 0.353041 C\n0.110152 0.463194 0.728260 C\n0.131892 0.984933 0.771739 C\n0.639847 0.868107 0.853041 C\n0.015066 0.786806 0.146959 C\n0.536807 0.265066 0.646959 C\n-0.002526 0.888916 0.267602 N\n0.621315 0.729872 0.732398 N\n0.128685 0.361083 0.608557 N\n0.638917 0.247474 0.767602 N\n0.270128 0.002526 0.891442 N\n0.752525 0.520127 0.391442 N\n0.111083 0.378685 0.108557 N\n0.479872 0.871314 0.232398 N\n",
"nsites": 20,
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"elements": [
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"C",
"N"
],
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"density": 4.1774149930047555,
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"formula_anonymous": "AB2C2",
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"spacegroup": 122
},
{
"id": "jvasp-9884",
"created_at": "2022-09-04T14:38:11.557213Z",
"updated_at": "2022-09-04T14:38:11.557229Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n4.852598 0.000000 -2.547676\n-1.337562 4.664615 -2.547676\n0.374012 0.496331 6.607634\nMg Cu O\n2 4 8\ndirect\n0.375000 0.624999 0.749999 Mg\n0.625000 0.375000 0.249999 Mg\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.500000 -0.000000 0.499999 Cu\n0.000000 0.000000 0.000000 Cu\n0.746593 0.770048 0.493182 O\n0.776868 0.253408 0.006816 O\n0.229951 0.253408 0.006816 O\n0.253408 0.229951 0.506816 O\n0.253408 0.776867 0.506815 O\n0.223132 0.746591 0.993182 O\n0.746592 0.223132 0.493183 O\n0.770049 0.746591 0.993182 O\n",
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"elements": [
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],
"chemical_system": "Cu-Mg-O",
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},
{
"id": "jvasp-98840",
"created_at": "2022-09-04T14:36:05.452629Z",
"updated_at": "2022-09-04T14:36:05.452654Z",
"structure_string": "Zr16 Cu8\n1.0\n7.506850 -0.000000 4.334082\n2.502284 7.077526 4.334082\n-0.000000 -0.000000 8.668163\nZr Cu\n16 8\ndirect\n0.940281 0.940283 0.309717 Zr\n0.500000 0.500000 -0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n-0.000000 0.500000 0.500000 Zr\n0.059717 0.690283 0.059718 Zr\n0.309717 0.940283 0.940282 Zr\n0.059717 0.690283 0.690282 Zr\n0.309717 0.940283 0.309717 Zr\n0.690282 0.059718 0.059718 Zr\n0.309718 0.309718 0.940282 Zr\n0.940282 0.309718 0.940282 Zr\n0.059718 0.059718 0.690282 Zr\n0.690282 0.059718 0.690282 Zr\n0.690282 0.690283 0.059718 Zr\n0.940282 0.309718 0.309717 Zr\n0.500000 0.500000 0.500000 Zr\n0.709407 0.371779 0.709407 Cu\n0.709407 0.709408 0.371778 Cu\n0.371778 0.709408 0.709407 Cu\n0.290593 0.290593 0.290593 Cu\n0.290593 0.290593 0.628221 Cu\n0.628221 0.290593 0.290592 Cu\n0.290592 0.628222 0.290592 Cu\n0.709407 0.709408 0.709407 Cu\n",
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}