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=3",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical",
"results": [
{
"id": "mp-8145",
"created_at": "2022-09-04T14:45:05.254554Z",
"structure_string": "Rb1 Sc1 O2\n1.0\n6.518892 -1.643147 0.000000\n6.518892 1.643147 0.000000\n6.104722 0.000000 2.815717\nRb Sc O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Sc\n0.777428 0.777428 0.777428 O\n0.222572 0.222572 0.222572 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Rb",
"Sc",
"O"
],
"chemical_system": "O-Rb-Sc",
"density": 4.471220806230038,
"density_atomic": 0.06631179567882349,
"volume": 60.32109308838081,
"volume_molar": 9.08155283438231,
"formula_full": "Rb1 Sc1 O2",
"formula_reduced": "RbScO2",
"formula_anonymous": "ABC2",
"energy": -29.20105566,
"energy_per_atom": -7.300263915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.82705566,
"band_gap": 3.3013,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.435000Z",
"spacegroup": 166
},
{
"id": "mp-29400",
"created_at": "2022-09-04T14:45:05.303520Z",
"structure_string": "Cs2 Fe2 Cl6\n1.0\n3.750040 -6.495260 0.000000\n3.750040 6.495260 0.000000\n0.000000 0.000000 5.848597\nCs Fe Cl\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.154588 0.309177 0.250000 Cl\n0.845412 0.154588 0.750000 Cl\n0.309177 0.154588 0.750000 Cl\n0.690823 0.845412 0.250000 Cl\n0.154588 0.845412 0.250000 Cl\n0.845412 0.690823 0.750000 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"Cl"
],
"chemical_system": "Cl-Cs-Fe",
"density": 3.439917915607559,
"density_atomic": 0.03509828262771649,
"volume": 284.914225179302,
"volume_molar": 17.157935685560926,
"formula_full": "Cs2 Fe2 Cl6",
"formula_reduced": "CsFeCl3",
"formula_anonymous": "ABC3",
"energy": -43.72497475,
"energy_per_atom": -4.372497475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.04097475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0798193,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.728000Z",
"spacegroup": 194
},
{
"id": "mp-8770",
"created_at": "2022-09-04T14:45:05.029166Z",
"structure_string": "Cs4 Co2 Se4\n1.0\n-3.322812 3.779483 7.227365\n3.322812 -3.779483 7.227365\n3.322812 3.779483 -7.227365\nCs Co Se\n4 2 4\ndirect\n0.818978 0.645843 0.173136 Cs\n0.181022 0.354157 0.826864 Cs\n0.527293 0.854157 0.673136 Cs\n0.472707 0.145843 0.326864 Cs\n0.000000 0.750000 0.750000 Co\n0.000000 0.250000 0.250000 Co\n0.255236 0.591292 0.663944 Se\n0.072652 0.908708 0.163944 Se\n0.927348 0.091292 0.836056 Se\n0.744764 0.408708 0.336056 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Co",
"Se"
],
"chemical_system": "Co-Cs-Se",
"density": 4.415154888840845,
"density_atomic": 0.027543673015141393,
"volume": 363.0597848915346,
"volume_molar": 21.863971289121423,
"formula_full": "Cs4 Co2 Se4",
"formula_reduced": "Cs2CoSe2",
"formula_anonymous": "AB2C2",
"energy": -40.88946674,
"energy_per_atom": -4.088946674000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.00146674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9992948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.395000Z",
"spacegroup": 72
},
{
"id": "mp-560321",
"created_at": "2022-09-04T14:45:05.211486Z",
"structure_string": "Mg8 Si4 O16\n1.0\n6.080911 0.000000 0.000000\n0.000000 4.800348 0.000000\n0.000000 0.014804 10.480718\nMg Si O\n8 4 16\ndirect\n0.743079 0.497381 0.741535 Mg\n0.256921 0.502619 0.258465 Mg\n0.000000 0.500000 0.500000 Mg\n0.256921 0.497381 0.741535 Mg\n0.743079 0.502619 0.258465 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.092678 0.165232 Si\n0.500000 0.907322 0.834768 Si\n0.000000 0.918248 0.330655 Si\n0.000000 0.081752 0.669345 Si\n0.285104 0.741830 0.902832 O\n0.500000 0.754859 0.166428 O\n0.714896 0.741830 0.902832 O\n0.000000 0.744121 0.191477 O\n0.714896 0.258170 0.097168 O\n0.784116 0.775258 0.406533 O\n0.285104 0.258170 0.097168 O\n0.215884 0.775258 0.406533 O\n0.784116 0.224742 0.593467 O\n0.000000 0.256660 0.333135 O\n0.500000 0.772043 0.686624 O\n0.000000 0.743340 0.666865 O\n0.500000 0.245141 0.833572 O\n0.500000 0.227957 0.313376 O\n0.000000 0.255879 0.808523 O\n0.215884 0.224742 0.593467 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.054565780659842,
"density_atomic": 0.0915220260888334,
"volume": 305.93728304072454,
"volume_molar": 6.579990650725729,
"formula_full": "Mg8 Si4 O16",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy": -199.93041987,
"energy_per_atom": -7.140372138214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.93841987,
"band_gap": 4.4414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:52.283000Z",
"spacegroup": 10
},
{
"id": "mp-570150",
"created_at": "2022-09-04T14:45:05.153181Z",
"structure_string": "Ca6 Al6 Si6\n1.0\n2.102802 -3.642161 0.000000\n2.102802 3.642161 0.000000\n0.000000 0.000000 26.286037\nCa Al Si\n6 6 6\ndirect\n0.000000 0.000000 0.332874 Ca\n0.000000 0.000000 0.832874 Ca\n0.000000 0.000000 0.167126 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.667126 Ca\n0.000000 0.000000 0.500000 Ca\n0.333333 0.666667 0.409449 Al\n0.333333 0.666667 0.250000 Al\n0.333333 0.666667 0.090551 Al\n0.666667 0.333333 0.909449 Al\n0.666667 0.333333 0.750000 Al\n0.666667 0.333333 0.590551 Al\n0.333333 0.666667 0.578574 Si\n0.333333 0.666667 0.921426 Si\n0.333333 0.666667 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.666667 0.333333 0.078574 Si\n0.666667 0.333333 0.421426 Si\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Si"
],
"chemical_system": "Al-Ca-Si",
"density": 2.3543653793046526,
"density_atomic": 0.04470538851474006,
"volume": 402.636026618248,
"volume_molar": 13.470726818567758,
"formula_full": "Ca6 Al6 Si6",
"formula_reduced": "CaAlSi",
"formula_anonymous": "ABC",
"energy": -73.63594177,
"energy_per_atom": -4.090885653888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.06194177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0112936,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.513000Z",
"spacegroup": 194
},
{
"id": "mp-1196338",
"created_at": "2022-09-04T14:45:05.183024Z",
"structure_string": "Sc4 I20 N12\n1.0\n8.893027 0.000000 0.000000\n0.000000 9.024360 0.000000\n0.000000 0.000000 16.927264\nSc I N\n4 20 12\ndirect\n0.250000 0.948829 0.438987 Sc\n0.250000 0.551171 0.938987 Sc\n0.750000 0.051171 0.561013 Sc\n0.750000 0.448829 0.061013 Sc\n0.250000 0.711929 0.196082 I\n0.250000 0.788071 0.696082 I\n0.750000 0.288071 0.803918 I\n0.750000 0.211929 0.303918 I\n0.250000 0.132516 0.315436 I\n0.250000 0.367484 0.815436 I\n0.750000 0.867484 0.684564 I\n0.750000 0.632516 0.184564 I\n0.250000 0.625075 0.437921 I\n0.250000 0.874925 0.937921 I\n0.750000 0.374925 0.562079 I\n0.750000 0.125075 0.062079 I\n0.443304 0.191373 0.553520 I\n0.056696 0.308627 0.053520 I\n0.943304 0.808627 0.446480 I\n0.556696 0.691373 0.946480 I\n0.556696 0.808627 0.446480 I\n0.943304 0.691373 0.946480 I\n0.056696 0.191373 0.553520 I\n0.443304 0.308627 0.053520 I\n0.250000 0.048069 0.546874 N\n0.250000 0.451931 0.046874 N\n0.750000 0.951931 0.453126 N\n0.750000 0.548069 0.953126 N\n0.419586 0.669005 0.674042 N\n0.080414 0.830995 0.174042 N\n0.919586 0.330995 0.325958 N\n0.580414 0.169005 0.825958 N\n0.580414 0.330995 0.325958 N\n0.919586 0.169005 0.825958 N\n0.080414 0.669005 0.674042 N\n0.419586 0.830995 0.174042 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"I",
"N"
],
"chemical_system": "I-N-Sc",
"density": 3.527700023134529,
"density_atomic": 0.026500234099133928,
"volume": 1358.4785653337508,
"volume_molar": 22.7248587218964,
"formula_full": "Sc4 I20 N12",
"formula_reduced": "ScI5N3",
"formula_anonymous": "AB3C5",
"energy": -142.64743379,
"energy_per_atom": -3.962428716388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.73543379,
"band_gap": 0.5636000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.7341756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.005000Z",
"spacegroup": 62
},
{
"id": "mp-1203480",
"created_at": "2022-09-04T14:45:05.010125Z",
"structure_string": "Rb7 Dy1 Fe6 P8 O34\n1.0\n9.407845 0.000000 0.000000\n-4.425027 8.978290 0.000000\n-0.729694 -0.749490 10.095627\nRb Dy Fe P O\n7 1 6 8 34\ndirect\n0.072943 0.209269 0.342362 Rb\n0.927057 0.790731 0.657638 Rb\n0.626498 0.973755 0.376533 Rb\n0.373502 0.026245 0.623467 Rb\n0.676924 0.439212 0.905945 Rb\n0.323076 0.560788 0.094055 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Dy\n0.156161 0.107870 0.966428 Fe\n0.843839 0.892130 0.033572 Fe\n0.834783 0.094492 0.753577 Fe\n0.165217 0.905508 0.246423 Fe\n0.845117 0.423261 0.277100 Fe\n0.154883 0.576739 0.722900 Fe\n0.785499 0.333764 0.571804 P\n0.214501 0.666236 0.428196 P\n0.194036 0.266251 0.692233 P\n0.805964 0.733749 0.307767 P\n0.910123 0.230956 0.037913 P\n0.089877 0.769044 0.962087 P\n0.557673 0.755610 0.780737 P\n0.442327 0.244390 0.219263 P\n0.374958 0.219800 0.070753 O\n0.625042 0.780200 0.929247 O\n0.838266 0.312429 0.432898 O\n0.161734 0.687571 0.567102 O\n0.016575 0.156975 0.642181 O\n0.983425 0.843025 0.357819 O\n0.180715 0.915797 0.893121 O\n0.819285 0.084203 0.106879 O\n0.258766 0.196987 0.800633 O\n0.741234 0.803013 0.199367 O\n0.932440 0.006440 0.876572 O\n0.067560 0.993560 0.123428 O\n0.205756 0.415684 0.751748 O\n0.794244 0.584316 0.248252 O\n0.087064 0.267448 0.028806 O\n0.912936 0.732552 0.971194 O\n0.617894 0.271532 0.220410 O\n0.382106 0.728468 0.779590 O\n0.294881 0.294435 0.573098 O\n0.705119 0.705565 0.426902 O\n0.715641 0.176618 0.628241 O\n0.284359 0.823382 0.371759 O\n0.655318 0.388331 0.555821 O\n0.344682 0.611669 0.444179 O\n0.817610 0.219382 0.899525 O\n0.182390 0.780618 0.100475 O\n0.910070 0.365180 0.118699 O\n0.089930 0.634820 0.881301 O\n0.576175 0.626618 0.707879 O\n0.423825 0.373382 0.292121 O\n0.646982 0.902510 0.708311 O\n0.353018 0.097490 0.291689 O\n0.926368 0.446152 0.665505 O\n0.073632 0.553848 0.334495 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Rb",
"Dy",
"Fe",
"P",
"O"
],
"chemical_system": "Dy-Fe-O-P-Rb",
"density": 3.6757441631474954,
"density_atomic": 0.0656705945147625,
"volume": 852.7408715237292,
"volume_molar": 9.170224214501737,
"formula_full": "Rb7 Dy1 Fe6 P8 O34",
"formula_reduced": "Rb7DyFe6(P4O17)2",
"formula_anonymous": "AB6C7D8E34",
"energy": -416.12933374,
"energy_per_atom": -7.430880959642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.23533374,
"band_gap": 2.2251000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0052096,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.440000Z",
"spacegroup": 2
},
{
"id": "mp-1196451",
"created_at": "2022-09-04T14:45:05.192675Z",
"structure_string": "Ga6 Sb14 S16 Cl28\n1.0\n12.297628 0.000000 0.000000\n0.000000 8.999599 0.000000\n0.000000 0.949974 17.442735\nGa Sb S Cl\n6 14 16 28\ndirect\n0.142716 0.720005 0.963209 Ga\n0.642716 0.279995 0.036791 Ga\n0.619312 0.766831 0.735771 Ga\n0.119312 0.233169 0.264229 Ga\n0.131954 0.733936 0.529999 Ga\n0.631954 0.266064 0.470001 Ga\n0.130776 0.314998 0.755276 Sb\n0.630776 0.685002 0.244724 Sb\n0.924742 0.046716 0.852720 Sb\n0.424742 0.953284 0.147280 Sb\n0.856841 0.437574 0.849211 Sb\n0.356841 0.562426 0.150789 Sb\n0.849606 0.249035 0.655549 Sb\n0.349606 0.750965 0.344451 Sb\n0.403598 0.427938 0.656071 Sb\n0.903598 0.572062 0.343929 Sb\n0.335544 0.037886 0.675492 Sb\n0.835544 0.962114 0.324508 Sb\n0.415171 0.243781 0.859300 Sb\n0.915171 0.756219 0.140700 Sb\n0.009557 0.087472 0.717314 S\n0.509557 0.912528 0.282686 S\n0.759838 0.200587 0.825951 S\n0.259838 0.799413 0.174049 S\n0.021629 0.278031 0.893179 S\n0.521629 0.721969 0.106821 S\n0.922518 0.476190 0.712990 S\n0.422518 0.523810 0.287010 S\n0.240455 0.267921 0.619485 S\n0.740455 0.732079 0.380515 S\n0.500774 0.189424 0.692980 S\n0.000774 0.810576 0.307020 S\n0.252973 0.088084 0.809221 S\n0.752973 0.911916 0.190779 S\n0.339877 0.472542 0.790509 S\n0.839877 0.527458 0.209491 S\n0.309005 0.277633 0.973981 Cl\n0.809005 0.722367 0.026019 Cl\n0.964111 0.305217 0.546581 Cl\n0.464111 0.694783 0.453419 Cl\n0.320288 0.714101 0.961985 Cl\n0.820288 0.285899 0.038015 Cl\n0.079791 0.546010 0.045764 Cl\n0.579791 0.453990 0.954236 Cl\n0.088148 0.940962 0.997735 Cl\n0.588148 0.059038 0.002265 Cl\n0.073524 0.683561 0.847846 Cl\n0.573524 0.316439 0.152154 Cl\n0.630458 0.518970 0.753431 Cl\n0.130458 0.481030 0.246569 Cl\n0.541735 0.811751 0.624310 Cl\n0.041735 0.188249 0.375690 Cl\n0.789695 0.847755 0.737376 Cl\n0.289695 0.152245 0.262624 Cl\n0.518437 0.861107 0.824321 Cl\n0.018437 0.138893 0.175679 Cl\n0.189612 0.661678 0.648038 Cl\n0.689612 0.338322 0.351962 Cl\n0.955931 0.763167 0.528843 Cl\n0.455931 0.236833 0.471157 Cl\n0.178616 0.560353 0.450368 Cl\n0.678616 0.439647 0.549632 Cl\n0.220717 0.940616 0.497995 Cl\n0.720717 0.059384 0.502005 Cl\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ga",
"Sb",
"S",
"Cl"
],
"chemical_system": "Cl-Ga-S-Sb",
"density": 3.1213416565123207,
"density_atomic": 0.033152850926092534,
"volume": 1930.4523807824203,
"volume_molar": 18.164774949295087,
"formula_full": "Ga6 Sb14 S16 Cl28",
"formula_reduced": "Ga3Sb7(S4Cl7)2",
"formula_anonymous": "A3B7C8D14",
"energy": -265.65115476,
"energy_per_atom": -4.150799293125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.41115476,
"band_gap": 2.0643,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0130115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.526000Z",
"spacegroup": 4
},
{
"id": "mp-22809",
"created_at": "2022-09-04T14:45:05.051287Z",
"structure_string": "K2 Ce2 Si2 S8\n1.0\n6.700268 0.000000 0.000000\n0.000000 6.575422 0.000000\n0.000000 2.615131 8.428694\nK Ce Si S\n2 2 2 8\ndirect\n0.500937 0.277378 0.931941 K\n0.000937 0.722622 0.068059 K\n0.519126 0.229890 0.450070 Ce\n0.019126 0.770110 0.549930 Ce\n0.489158 0.783618 0.318960 Si\n0.989158 0.216382 0.681040 Si\n0.449440 0.598152 0.561491 S\n0.949440 0.401848 0.438509 S\n0.989982 0.413314 0.831380 S\n0.489982 0.586686 0.168620 S\n0.750933 0.977915 0.287851 S\n0.250933 0.022085 0.712149 S\n0.753425 0.987270 0.727325 S\n0.253425 0.012730 0.272675 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Ce",
"Si",
"S"
],
"chemical_system": "Ce-K-S-Si",
"density": 3.0010479065477735,
"density_atomic": 0.03770091962411975,
"volume": 371.34372687936457,
"volume_molar": 15.973458525789495,
"formula_full": "K2 Ce2 Si2 S8",
"formula_reduced": "KCeSiS4",
"formula_anonymous": "ABCD4",
"energy": -81.68076372,
"energy_per_atom": -5.834340265714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.65676372,
"band_gap": 0.0743,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.050000Z",
"spacegroup": 4
},
{
"id": "mp-1072167",
"created_at": "2022-09-04T14:45:05.162615Z",
"structure_string": "Eu2 N4\n1.0\n-2.267321 2.267321 5.958964\n2.267321 -2.267321 5.958964\n2.267321 2.267321 -5.958964\nEu N\n2 4\ndirect\n0.250000 0.750000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.302872 0.302872 0.000000 N\n0.052872 0.552872 0.500000 N\n0.447128 0.947128 0.500000 N\n0.697128 0.697128 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Eu",
"N"
],
"chemical_system": "Eu-N",
"density": 4.877983115078854,
"density_atomic": 0.04896598287461619,
"volume": 122.53404604097881,
"volume_molar": 12.298621219184918,
"formula_full": "Eu2 N4",
"formula_reduced": "EuN2",
"formula_anonymous": "AB2",
"energy": -49.51605429,
"energy_per_atom": -8.252675715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.07205429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1011832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.089000Z",
"spacegroup": 141
},
{
"id": "mp-558717",
"created_at": "2022-09-04T14:45:05.180305Z",
"structure_string": "Li4 U4 As4 O24\n1.0\n5.236436 0.000000 0.000000\n2.406109 10.005789 0.000000\n2.564074 4.239870 10.057904\nLi U As O\n4 4 4 24\ndirect\n0.545777 0.376780 0.768769 Li\n0.454223 0.623220 0.231231 Li\n0.458251 0.092509 0.294691 Li\n0.541749 0.907491 0.705309 Li\n0.498743 0.280385 0.479308 U\n0.981982 0.797980 0.982274 U\n0.501257 0.719615 0.520692 U\n0.018018 0.202020 0.017726 U\n0.933872 0.108285 0.728470 As\n0.938599 0.582027 0.783464 As\n0.061401 0.417973 0.216536 As\n0.066128 0.891715 0.271530 As\n0.283850 0.878449 0.538675 O\n0.732386 0.712079 0.675102 O\n0.691659 0.179965 0.118836 O\n0.267614 0.287921 0.324898 O\n0.725619 0.563441 0.504594 O\n0.935791 0.096000 0.886461 O\n0.274381 0.436559 0.495406 O\n0.175592 0.051879 0.230229 O\n0.341522 0.227264 0.913530 O\n0.738501 0.439297 0.295634 O\n0.824408 0.948121 0.769771 O\n0.749812 0.887061 0.359085 O\n0.075990 0.357591 0.094113 O\n0.924010 0.642409 0.905887 O\n0.285241 0.742248 0.350705 O\n0.064209 0.904000 0.113539 O\n0.827744 0.416882 0.849392 O\n0.714759 0.257752 0.649295 O\n0.658478 0.772736 0.086470 O\n0.261499 0.560703 0.704366 O\n0.250188 0.112939 0.640915 O\n0.172256 0.583118 0.150608 O\n0.308341 0.820035 0.881164 O\n0.716150 0.121551 0.461325 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"U",
"As",
"O"
],
"chemical_system": "As-Li-O-U",
"density": 5.241924457103915,
"density_atomic": 0.06831371041872293,
"volume": 526.9805984675863,
"volume_molar": 8.815420393780126,
"formula_full": "Li4 U4 As4 O24",
"formula_reduced": "LiUAsO6",
"formula_anonymous": "ABCD6",
"energy": -287.41962501,
"energy_per_atom": -7.9838784725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.93162501,
"band_gap": 2.1046,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:47.373000Z",
"spacegroup": 2
},
{
"id": "mp-557488",
"created_at": "2022-09-04T14:45:05.298826Z",
"structure_string": "S36\n1.0\n7.817679 0.000000 0.000000\n0.000000 11.169277 0.000000\n0.000000 10.821696 13.578070\nS\n36\ndirect\n0.528514 0.836252 0.447940 S\n0.572960 0.285463 0.412061 S\n0.481406 0.355140 0.660394 S\n0.971486 0.836252 0.947940 S\n0.018594 0.355140 0.160394 S\n0.943569 0.509199 0.181868 S\n0.038380 0.833877 0.352518 S\n0.733892 0.756437 0.254109 S\n0.538380 0.166123 0.147482 S\n0.750560 0.945115 0.939129 S\n0.427040 0.714537 0.587939 S\n0.072960 0.714537 0.087939 S\n0.946375 0.667388 0.346085 S\n0.443569 0.490801 0.318132 S\n0.451834 0.201942 0.022049 S\n0.553625 0.667388 0.846085 S\n0.927040 0.285463 0.912061 S\n0.249440 0.054885 0.060871 S\n0.461620 0.833877 0.852518 S\n0.250560 0.054885 0.560871 S\n0.981406 0.644860 0.839606 S\n0.556431 0.509199 0.681868 S\n0.471486 0.163748 0.552060 S\n0.548166 0.798058 0.977951 S\n0.518594 0.644860 0.339606 S\n0.961620 0.166123 0.647482 S\n0.053625 0.332612 0.653915 S\n0.266108 0.243563 0.745891 S\n0.766108 0.756437 0.754109 S\n0.056431 0.490801 0.818132 S\n0.749440 0.945115 0.439129 S\n0.233892 0.243563 0.245891 S\n0.951834 0.798058 0.477951 S\n0.028514 0.163748 0.052060 S\n0.446375 0.332612 0.153915 S\n0.048166 0.201942 0.522049 S\n",
"nsites": 36,
"nelements": 1,
"elements": [
"S"
],
"chemical_system": "S",
"density": 1.616746403613377,
"density_atomic": 0.03036418031856597,
"volume": 1185.6075027320283,
"volume_molar": 19.833042409900997,
"formula_full": "S36",
"formula_reduced": "S",
"formula_anonymous": "A",
"energy": -148.31212235,
"energy_per_atom": -4.119781176388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.31212235,
"band_gap": 2.4187,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001502,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.302000Z",
"spacegroup": 14
}
]
}