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_uncorrected&page=159",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=157",
"results": [
{
"id": "mp-1218343",
"created_at": "2022-09-04T14:45:43.435450Z",
"structure_string": "Sr2 Nd20 Se24 Cl16 O72\n1.0\n7.954619 9.080583 0.000000\n-7.954619 9.080583 0.000000\n0.000000 0.019996 16.032214\nSr Nd Se Cl O\n2 20 24 16 72\ndirect\n0.450571 0.187424 0.869564 Sr\n0.187424 0.450571 0.369564 Sr\n0.250350 0.750523 0.749922 Nd\n0.750523 0.250350 0.249922 Nd\n0.747559 0.250777 0.986591 Nd\n0.250777 0.747559 0.486591 Nd\n0.250503 0.749250 0.013094 Nd\n0.749250 0.250503 0.513094 Nd\n0.512550 0.485696 0.751312 Nd\n0.485696 0.512550 0.251312 Nd\n0.012878 0.986626 0.250094 Nd\n0.986626 0.012878 0.750094 Nd\n0.498763 0.497831 0.999462 Nd\n0.497831 0.498763 0.499462 Nd\n0.000475 0.999778 0.499993 Nd\n0.999778 0.000475 0.999993 Nd\n0.305345 0.045696 0.370048 Nd\n0.045696 0.305345 0.870048 Nd\n0.543956 0.805477 0.129397 Nd\n0.805477 0.543956 0.629397 Nd\n0.693743 0.957038 0.631310 Nd\n0.957038 0.693743 0.131310 Nd\n0.497378 0.753476 0.899109 Se\n0.753476 0.497378 0.399109 Se\n0.746198 0.003092 0.399415 Se\n0.003092 0.746198 0.899415 Se\n0.504234 0.248366 0.101794 Se\n0.248366 0.504234 0.601794 Se\n0.253275 0.997230 0.600468 Se\n0.997230 0.253275 0.100468 Se\n0.752994 0.472924 0.860026 Se\n0.472924 0.752994 0.360026 Se\n0.026987 0.750369 0.361169 Se\n0.750369 0.026987 0.861169 Se\n0.250080 0.527605 0.138331 Se\n0.527605 0.250080 0.638331 Se\n0.972762 0.251805 0.640046 Se\n0.251805 0.972762 0.140046 Se\n0.222868 0.021952 0.872319 Se\n0.021952 0.222868 0.372319 Se\n0.479502 0.277069 0.372184 Se\n0.277069 0.479502 0.872184 Se\n0.776956 0.978111 0.127683 Se\n0.978111 0.776956 0.627683 Se\n0.522325 0.723087 0.627617 Se\n0.723087 0.522325 0.127617 Se\n0.239378 0.254492 0.764661 Cl\n0.254492 0.239378 0.264661 Cl\n0.749210 0.751322 0.232430 Cl\n0.751322 0.749210 0.732430 Cl\n0.238759 0.253815 0.981807 Cl\n0.253815 0.238759 0.481807 Cl\n0.750645 0.749891 0.021580 Cl\n0.749891 0.750645 0.521580 Cl\n0.505079 0.988839 0.742170 Cl\n0.988839 0.505079 0.242170 Cl\n0.500320 0.998877 0.250372 Cl\n0.998877 0.500320 0.750372 Cl\n0.505687 0.990016 0.007967 Cl\n0.990016 0.505687 0.507967 Cl\n0.500524 0.999415 0.499366 Cl\n0.999415 0.500524 0.999366 Cl\n0.635874 0.409535 0.887192 O\n0.409535 0.635874 0.387192 O\n0.087938 0.870387 0.386883 O\n0.870387 0.087938 0.886883 O\n0.366352 0.592705 0.108735 O\n0.592705 0.366352 0.608735 O\n0.909840 0.134113 0.612524 O\n0.134113 0.909840 0.112524 O\n0.531562 0.613620 0.872121 O\n0.613620 0.531562 0.372121 O\n0.885906 0.969419 0.371872 O\n0.969419 0.885906 0.871872 O\n0.468807 0.387878 0.130306 O\n0.387878 0.468807 0.630306 O\n0.113094 0.030860 0.628024 O\n0.030860 0.113094 0.128024 O\n0.357584 0.784779 0.875150 O\n0.784779 0.357584 0.375150 O\n0.715531 0.142639 0.375112 O\n0.142639 0.715531 0.875112 O\n0.643717 0.214564 0.126512 O\n0.214564 0.643717 0.626513 O\n0.284213 0.857657 0.624823 O\n0.857657 0.284213 0.124823 O\n0.198487 0.942111 0.958814 O\n0.942111 0.198487 0.458814 O\n0.560080 0.299295 0.458828 O\n0.299295 0.560080 0.958828 O\n0.801829 0.058092 0.041193 O\n0.058092 0.801829 0.541193 O\n0.442636 0.698405 0.541123 O\n0.698405 0.442636 0.041123 O\n0.846418 0.353183 0.878257 O\n0.353183 0.846418 0.378257 O\n0.145935 0.659340 0.378773 O\n0.659340 0.145935 0.878773 O\n0.154771 0.647563 0.120991 O\n0.647563 0.154771 0.620991 O\n0.852580 0.344820 0.622517 O\n0.344820 0.852580 0.122517 O\n0.471957 0.722734 0.004572 O\n0.722734 0.471957 0.504572 O\n0.777312 0.027779 0.504857 O\n0.027779 0.777312 0.004857 O\n0.531432 0.281338 0.997682 O\n0.281338 0.531432 0.497682 O\n0.222219 0.971367 0.495152 O\n0.971367 0.222219 0.995152 O\n0.721684 0.479276 0.754007 O\n0.479276 0.721684 0.254007 O\n0.020447 0.780251 0.254120 O\n0.780251 0.020447 0.754120 O\n0.280964 0.522600 0.242859 O\n0.522600 0.280964 0.742859 O\n0.977863 0.221033 0.746060 O\n0.221033 0.977863 0.246060 O\n0.194048 0.945087 0.786749 O\n0.945087 0.194048 0.286749 O\n0.556796 0.304089 0.285830 O\n0.304089 0.556796 0.785830 O\n0.806251 0.054642 0.213436 O\n0.054642 0.806251 0.713436 O\n0.445018 0.694077 0.713124 O\n0.694077 0.445018 0.213124 O\n0.088948 0.099250 0.874477 O\n0.099250 0.088948 0.374477 O\n0.405514 0.411418 0.375148 O\n0.411418 0.405514 0.875148 O\n0.910826 0.900143 0.125359 O\n0.900143 0.910826 0.625359 O\n0.600366 0.589430 0.625514 O\n0.589430 0.600366 0.125514 O\n",
"nsites": 134,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Se-Sr",
"density": 4.785197006060841,
"density_atomic": 0.057855970878155805,
"volume": 2316.0962985514993,
"volume_molar": 10.408849196710532,
"formula_full": "Sr2 Nd20 Se24 Cl16 O72",
"formula_reduced": "SrNd10Se12(Cl2O9)4",
"formula_anonymous": "AB8C10D12E36",
"energy": -891.8920716,
"energy_per_atom": -6.655910982089552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.6040716,
"band_gap": 3.833,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1823093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.914000Z",
"spacegroup": 9
},
{
"id": "mp-1204949",
"created_at": "2022-09-04T14:45:09.264380Z",
"structure_string": "Ca24 Te20 N8 O84\n1.0\n5.666542 0.000000 0.000000\n0.000000 15.721216 0.000000\n0.000000 0.113214 24.386218\nCa Te N O\n24 20 8 84\ndirect\n0.762782 0.467649 0.045105 Ca\n0.262782 0.532351 0.454895 Ca\n0.237218 0.532351 0.954895 Ca\n0.737218 0.467649 0.545105 Ca\n0.235285 0.083158 0.533878 Ca\n0.735285 0.916842 0.966122 Ca\n0.764715 0.916842 0.466122 Ca\n0.264715 0.083158 0.033878 Ca\n0.762824 0.976460 0.127707 Ca\n0.262824 0.023540 0.372293 Ca\n0.237176 0.023540 0.872293 Ca\n0.737176 0.976460 0.627707 Ca\n0.789597 0.218947 0.095590 Ca\n0.289597 0.781053 0.404410 Ca\n0.210403 0.781053 0.904410 Ca\n0.710403 0.218947 0.595590 Ca\n0.337062 0.369601 0.150056 Ca\n0.837062 0.630399 0.349944 Ca\n0.662938 0.630399 0.849944 Ca\n0.162938 0.369601 0.650056 Ca\n0.825657 0.529413 0.203741 Ca\n0.325657 0.470587 0.296259 Ca\n0.174343 0.470587 0.796259 Ca\n0.674343 0.529413 0.703741 Ca\n0.294934 0.577672 0.111663 Te\n0.794934 0.422328 0.388337 Te\n0.705066 0.422328 0.888337 Te\n0.205066 0.577672 0.611663 Te\n0.311014 0.312260 0.000882 Te\n0.811014 0.687740 0.499118 Te\n0.688986 0.687740 0.999118 Te\n0.188986 0.312260 0.500882 Te\n0.268397 0.864366 0.056312 Te\n0.768397 0.135634 0.443688 Te\n0.731603 0.135634 0.943688 Te\n0.231603 0.864366 0.556312 Te\n0.242084 0.123749 0.172958 Te\n0.742084 0.876251 0.327042 Te\n0.757916 0.876251 0.827042 Te\n0.257916 0.123749 0.672958 Te\n0.353186 0.678674 0.262092 Te\n0.853186 0.321326 0.237908 Te\n0.646814 0.321326 0.737908 Te\n0.146814 0.678674 0.762092 Te\n0.273677 0.920444 0.216157 N\n0.773677 0.079556 0.283843 N\n0.726323 0.079556 0.783843 N\n0.226323 0.920444 0.716157 N\n0.804619 0.749922 0.158994 N\n0.304619 0.250078 0.341006 N\n0.195381 0.250078 0.841006 N\n0.695381 0.749922 0.658994 N\n0.412940 0.559160 0.040391 O\n0.912940 0.440840 0.459609 O\n0.587060 0.440840 0.959609 O\n0.087060 0.559160 0.540391 O\n0.046815 0.497131 0.117363 O\n0.546815 0.502869 0.382637 O\n0.953185 0.502869 0.882637 O\n0.453185 0.497131 0.617363 O\n0.522299 0.504076 0.143297 O\n0.022299 0.495924 0.356703 O\n0.477701 0.495924 0.856703 O\n0.977701 0.504076 0.643297 O\n0.094380 0.404359 0.000439 O\n0.594380 0.595641 0.499561 O\n0.905620 0.595641 0.999561 O\n0.405620 0.404359 0.500439 O\n0.117025 0.229304 0.035465 O\n0.617025 0.770696 0.464535 O\n0.882975 0.770696 0.964535 O\n0.382975 0.229304 0.535465 O\n0.504688 0.341489 0.062942 O\n0.004688 0.658511 0.437058 O\n0.495312 0.658511 0.937058 O\n0.995312 0.341489 0.562942 O\n0.370945 0.838293 0.984929 O\n0.870945 0.161707 0.515071 O\n0.629055 0.161707 0.015071 O\n0.129055 0.838293 0.484929 O\n0.005284 0.935632 0.044107 O\n0.505284 0.064368 0.455893 O\n0.994716 0.064368 0.955893 O\n0.494716 0.935632 0.544107 O\n0.488045 0.955157 0.060663 O\n0.988045 0.044843 0.439337 O\n0.511955 0.044843 0.939337 O\n0.011955 0.955157 0.560663 O\n0.159620 0.239835 0.168058 O\n0.659620 0.760165 0.331942 O\n0.840380 0.760165 0.831942 O\n0.340380 0.239835 0.668058 O\n0.503363 0.116747 0.124882 O\n0.003363 0.883253 0.375118 O\n0.496637 0.883253 0.875118 O\n0.996637 0.116747 0.624882 O\n0.020751 0.090782 0.117478 O\n0.520751 0.909218 0.382522 O\n0.979249 0.909218 0.882522 O\n0.479249 0.090782 0.617478 O\n0.214711 0.681452 0.332450 O\n0.714711 0.318548 0.167550 O\n0.785289 0.318548 0.667550 O\n0.285289 0.681452 0.832450 O\n0.157121 0.589125 0.236706 O\n0.657121 0.410875 0.263294 O\n0.842879 0.410875 0.763294 O\n0.342879 0.589125 0.736706 O\n0.597642 0.597424 0.274451 O\n0.097642 0.402576 0.225549 O\n0.402358 0.402576 0.725549 O\n0.902358 0.597424 0.774451 O\n0.097507 0.938896 0.186418 O\n0.597507 0.061104 0.313582 O\n0.902493 0.061104 0.813582 O\n0.402493 0.938896 0.686418 O\n0.246164 0.899037 0.265599 O\n0.746164 0.100963 0.234401 O\n0.753836 0.100963 0.734401 O\n0.253836 0.899037 0.765599 O\n0.480040 0.924349 0.195903 O\n0.980040 0.075651 0.304097 O\n0.519960 0.075651 0.804097 O\n0.019960 0.924349 0.695903 O\n0.759779 0.807627 0.123475 O\n0.259779 0.192373 0.376525 O\n0.240221 0.192373 0.876525 O\n0.740221 0.807627 0.623475 O\n0.903000 0.767343 0.203515 O\n0.403000 0.232657 0.296485 O\n0.097000 0.232657 0.796485 O\n0.597000 0.767343 0.703515 O\n0.746922 0.672715 0.147944 O\n0.246922 0.327285 0.352056 O\n0.253078 0.327285 0.852056 O\n0.753078 0.672715 0.647944 O\n",
"nsites": 136,
"nelements": 4,
"elements": [
"Ca",
"Te",
"N",
"O"
],
"chemical_system": "Ca-N-O-Te",
"density": 3.7987952127321254,
"density_atomic": 0.0626022885171325,
"volume": 2172.4445419080903,
"volume_molar": 9.619681488723705,
"formula_full": "Ca24 Te20 N8 O84",
"formula_reduced": "Ca6Te5N2O21",
"formula_anonymous": "A2B5C6D21",
"energy": -890.12391952,
"energy_per_atom": -6.54502882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.41591952,
"band_gap": 2.715,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0635637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.589000Z",
"spacegroup": 14
},
{
"id": "mp-707457",
"created_at": "2022-09-04T14:40:16.406336Z",
"structure_string": "K2 Mg4 B24 H38 O60\n1.0\n4.256925 9.357626 0.000000\n-4.256925 9.357626 0.000000\n0.000000 2.586687 14.580314\nK Mg B H O\n2 4 24 38 60\ndirect\n0.122829 0.877171 0.250000 K\n0.877171 0.122829 0.750000 K\n0.284147 0.440288 0.164852 Mg\n0.559712 0.715853 0.335148 Mg\n0.715853 0.559712 0.835148 Mg\n0.440288 0.284147 0.664852 Mg\n0.646115 0.353128 0.108449 B\n0.646872 0.353885 0.391551 B\n0.353885 0.646872 0.891551 B\n0.353128 0.646115 0.608449 B\n0.768624 0.093377 0.025347 B\n0.906623 0.231376 0.474653 B\n0.231376 0.906623 0.974653 B\n0.093377 0.768624 0.525347 B\n0.684675 0.094035 0.196531 B\n0.905965 0.315325 0.303469 B\n0.315325 0.905965 0.803469 B\n0.094035 0.684675 0.696531 B\n0.938968 0.534273 0.254936 B\n0.465727 0.061032 0.245064 B\n0.061032 0.465727 0.745064 B\n0.534273 0.938968 0.754936 B\n0.155542 0.235432 0.193095 B\n0.764568 0.844458 0.306905 B\n0.844458 0.764568 0.806905 B\n0.235432 0.155542 0.693095 B\n0.255830 0.261320 0.022664 B\n0.738680 0.744170 0.477336 B\n0.744170 0.738680 0.977336 B\n0.261320 0.255830 0.522664 B\n0.262653 0.737347 0.750000 H\n0.737347 0.262653 0.250000 H\n0.830729 0.365674 0.131805 H\n0.634326 0.169271 0.368195 H\n0.169271 0.634326 0.868195 H\n0.365674 0.830729 0.631805 H\n0.162727 0.076348 0.065057 H\n0.923652 0.837273 0.434943 H\n0.837273 0.923652 0.934943 H\n0.076348 0.162727 0.565057 H\n0.406070 0.581280 0.066812 H\n0.418720 0.593930 0.433188 H\n0.593930 0.418720 0.933188 H\n0.581280 0.406070 0.566812 H\n0.728056 0.863514 0.077829 H\n0.136486 0.271944 0.422171 H\n0.271944 0.136486 0.922171 H\n0.863514 0.728056 0.577829 H\n0.299030 0.429564 0.982924 H\n0.570436 0.700970 0.517076 H\n0.700970 0.570436 0.017076 H\n0.429564 0.299030 0.482924 H\n0.977516 0.778743 0.128909 H\n0.221257 0.022484 0.371091 H\n0.022484 0.221257 0.871091 H\n0.778743 0.977516 0.628909 H\n0.132966 0.730803 0.055628 H\n0.269197 0.867034 0.444372 H\n0.867034 0.269197 0.944372 H\n0.730803 0.132966 0.555628 H\n0.568328 0.624161 0.173775 H\n0.375839 0.431672 0.326225 H\n0.431672 0.375839 0.826225 H\n0.624161 0.568328 0.673775 H\n0.504937 0.810545 0.164990 H\n0.189455 0.495063 0.335010 H\n0.495063 0.189455 0.835010 H\n0.810545 0.504937 0.664990 H\n0.717087 0.256766 0.024211 O\n0.743234 0.282913 0.475789 O\n0.282913 0.743234 0.975789 O\n0.256766 0.717087 0.524211 O\n0.697899 0.230526 0.189552 O\n0.769474 0.302101 0.310448 O\n0.302101 0.769474 0.810448 O\n0.230526 0.697899 0.689552 O\n0.756817 0.010125 0.105273 O\n0.989875 0.243183 0.394727 O\n0.243183 0.989875 0.894727 O\n0.010125 0.756817 0.605273 O\n0.023049 0.224047 0.227041 O\n0.775953 0.976951 0.272959 O\n0.976951 0.775953 0.772959 O\n0.224047 0.023049 0.727041 O\n0.496665 0.172511 0.207405 O\n0.827489 0.503335 0.292595 O\n0.503335 0.827489 0.792595 O\n0.172511 0.496665 0.707405 O\n0.315417 0.096735 0.238072 O\n0.903265 0.684583 0.261928 O\n0.684583 0.903265 0.761928 O\n0.096735 0.315417 0.738072 O\n0.098529 0.407490 0.210114 O\n0.592510 0.901471 0.289886 O\n0.901471 0.592510 0.789886 O\n0.407490 0.098529 0.710114 O\n0.188181 0.212194 0.091748 O\n0.787806 0.811819 0.408252 O\n0.811819 0.787806 0.908252 O\n0.212194 0.188181 0.591748 O\n0.714484 0.442671 0.108550 O\n0.557329 0.285516 0.391450 O\n0.285516 0.557329 0.891450 O\n0.442671 0.714484 0.608550 O\n0.165290 0.979893 0.057253 O\n0.020107 0.834710 0.442747 O\n0.834710 0.020107 0.942747 O\n0.979893 0.165290 0.557253 O\n0.456187 0.481085 0.112490 O\n0.518915 0.543813 0.387510 O\n0.543813 0.518915 0.887510 O\n0.481085 0.456187 0.612490 O\n0.703845 0.789578 0.065276 O\n0.210422 0.296155 0.434724 O\n0.296155 0.210422 0.934724 O\n0.789578 0.703845 0.565276 O\n0.289116 0.366908 0.039052 O\n0.633092 0.710884 0.460948 O\n0.710884 0.633092 0.960948 O\n0.366908 0.289116 0.539052 O\n0.103718 0.695616 0.115529 O\n0.304384 0.896282 0.384471 O\n0.896282 0.304384 0.884471 O\n0.695616 0.103718 0.615529 O\n0.491374 0.734326 0.205174 O\n0.265674 0.508626 0.294826 O\n0.508626 0.265674 0.794826 O\n0.734326 0.491374 0.705174 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"K",
"Mg",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-Mg-O",
"density": 2.0487127741900837,
"density_atomic": 0.11019234229534496,
"volume": 1161.6052198702316,
"volume_molar": 5.465117298132252,
"formula_full": "K2 Mg4 B24 H38 O60",
"formula_reduced": "KMg2B12H19O30",
"formula_anonymous": "AB2C12D19E30",
"energy": -873.5760194200001,
"energy_per_atom": -6.824812651718751,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.35601942,
"band_gap": 5.3784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006842,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.542000Z",
"spacegroup": 15
},
{
"id": "mp-648384",
"created_at": "2022-09-04T14:39:39.313900Z",
"structure_string": "K8 B40 O64\n1.0\n8.181695 0.000000 0.000000\n0.000000 12.478736 0.000000\n0.000000 0.000000 17.198597\nK B O\n8 40 64\ndirect\n0.598249 0.141370 0.824275 K\n0.401751 0.858630 0.175725 K\n0.098249 0.141370 0.675725 K\n0.901751 0.858630 0.324275 K\n0.901751 0.641370 0.824275 K\n0.401751 0.641370 0.675725 K\n0.098249 0.358630 0.175725 K\n0.598249 0.358630 0.324275 K\n0.534571 0.068996 0.554542 B\n0.439249 0.776824 0.981291 B\n0.767959 0.446801 0.491259 B\n0.708634 0.860279 0.989133 B\n0.291366 0.360279 0.510867 B\n0.721905 0.228899 0.189311 B\n0.939249 0.776824 0.518709 B\n0.721905 0.271101 0.689311 B\n0.232041 0.946801 0.008741 B\n0.732041 0.553199 0.991259 B\n0.708634 0.639721 0.489133 B\n0.465429 0.931004 0.445458 B\n0.291366 0.139721 0.010867 B\n0.534571 0.431004 0.054542 B\n0.060751 0.223176 0.481291 B\n0.439249 0.723176 0.481291 B\n0.791366 0.139721 0.489133 B\n0.965429 0.931004 0.054542 B\n0.791366 0.360279 0.989133 B\n0.267959 0.053199 0.508741 B\n0.221905 0.271101 0.810689 B\n0.034571 0.431004 0.445458 B\n0.267959 0.446801 0.008741 B\n0.965429 0.568996 0.554542 B\n0.732041 0.946801 0.491259 B\n0.208634 0.639721 0.010867 B\n0.208634 0.860279 0.510867 B\n0.034571 0.068996 0.945458 B\n0.221905 0.228899 0.310689 B\n0.767959 0.053199 0.991259 B\n0.278095 0.771101 0.810689 B\n0.278095 0.728899 0.310689 B\n0.778095 0.771101 0.689311 B\n0.939249 0.723176 0.018709 B\n0.060751 0.276824 0.981291 B\n0.560751 0.276824 0.518709 B\n0.560751 0.223176 0.018709 B\n0.232041 0.553199 0.508741 B\n0.778095 0.728899 0.189311 B\n0.465429 0.568996 0.945458 B\n0.843758 0.860001 0.509668 O\n0.605742 0.776195 0.978190 O\n0.879069 0.477194 0.556422 O\n0.688994 0.709622 0.648486 O\n0.188994 0.709622 0.851514 O\n0.376253 0.678570 0.267137 O\n0.877740 0.083211 0.923810 O\n0.894258 0.223805 0.478190 O\n0.894258 0.276195 0.978190 O\n0.120931 0.522806 0.443578 O\n0.311006 0.209622 0.851514 O\n0.373962 0.664740 0.981406 O\n0.670651 0.540147 0.470052 O\n0.843758 0.639999 0.009668 O\n0.105742 0.776195 0.521810 O\n0.170651 0.540147 0.029948 O\n0.873962 0.664740 0.518594 O\n0.156242 0.139999 0.490332 O\n0.623747 0.321430 0.732863 O\n0.623747 0.178570 0.232863 O\n0.122260 0.583211 0.576190 O\n0.670651 0.959853 0.970052 O\n0.379069 0.477194 0.943578 O\n0.329349 0.040147 0.029948 O\n0.620931 0.977194 0.556422 O\n0.876253 0.678570 0.232863 O\n0.373962 0.835260 0.481406 O\n0.879069 0.022806 0.056422 O\n0.126038 0.164740 0.981406 O\n0.656242 0.139999 0.009668 O\n0.376253 0.821430 0.767137 O\n0.622260 0.916789 0.423810 O\n0.156242 0.360001 0.990332 O\n0.876253 0.821430 0.732863 O\n0.123747 0.321430 0.767137 O\n0.329349 0.459853 0.529948 O\n0.123747 0.178570 0.267137 O\n0.811006 0.209622 0.648486 O\n0.311006 0.290378 0.351514 O\n0.170651 0.959853 0.529948 O\n0.873962 0.835260 0.018594 O\n0.379069 0.022806 0.443578 O\n0.394258 0.223805 0.021810 O\n0.377740 0.083211 0.576190 O\n0.120931 0.977194 0.943578 O\n0.626038 0.335260 0.018594 O\n0.105742 0.723805 0.021810 O\n0.811006 0.290378 0.148486 O\n0.829349 0.040147 0.470052 O\n0.343758 0.639999 0.490332 O\n0.622260 0.583211 0.923810 O\n0.394258 0.276195 0.521810 O\n0.656242 0.360001 0.509668 O\n0.688994 0.790378 0.148486 O\n0.188994 0.790378 0.351514 O\n0.126038 0.335260 0.481406 O\n0.620931 0.522806 0.056422 O\n0.343758 0.860001 0.990332 O\n0.377740 0.416789 0.076190 O\n0.829349 0.459853 0.970052 O\n0.122260 0.916789 0.076190 O\n0.877740 0.416789 0.423810 O\n0.605742 0.723805 0.478190 O\n0.626038 0.164740 0.518594 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"K",
"B",
"O"
],
"chemical_system": "B-K-O",
"density": 1.6730779660576776,
"density_atomic": 0.06378390730459399,
"volume": 1755.9288029369955,
"volume_molar": 9.441473585557937,
"formula_full": "K8 B40 O64",
"formula_reduced": "KB5O8",
"formula_anonymous": "AB5C8",
"energy": -876.17970356,
"energy_per_atom": -7.8230330675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.21170356,
"band_gap": 4.1369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.548000Z",
"spacegroup": 61
},
{
"id": "mp-694189",
"created_at": "2022-09-04T14:39:40.767986Z",
"structure_string": "Co12 Sn4 C48 Cl4 O48\n1.0\n16.452117 0.000000 0.000000\n0.000000 8.590532 0.000000\n0.000000 4.495834 15.879468\nCo Sn C Cl O\n12 4 48 4 48\ndirect\n0.622079 0.068292 0.750872 Co\n0.122079 0.931708 0.749128 Co\n0.377921 0.931708 0.249128 Co\n0.877921 0.068292 0.250872 Co\n0.846188 0.169230 0.883763 Co\n0.346188 0.830770 0.616237 Co\n0.153812 0.830770 0.116237 Co\n0.653812 0.169230 0.383763 Co\n0.677747 0.758364 0.008036 Co\n0.177747 0.241636 0.491964 Co\n0.322253 0.241636 0.991964 Co\n0.822253 0.758364 0.508036 Co\n0.737667 0.947251 0.864448 Sn\n0.237667 0.052749 0.635552 Sn\n0.262333 0.052749 0.135552 Sn\n0.762333 0.947251 0.364448 Sn\n0.619750 0.867725 0.739957 C\n0.119750 0.132275 0.760043 C\n0.380250 0.132275 0.260043 C\n0.880250 0.867725 0.239957 C\n0.548872 0.153601 0.672633 C\n0.048872 0.846399 0.827367 C\n0.451128 0.846399 0.327367 C\n0.951128 0.153601 0.172633 C\n0.698359 0.205461 0.699903 C\n0.198359 0.794539 0.800097 C\n0.301641 0.794539 0.300097 C\n0.801641 0.205461 0.199903 C\n0.567703 0.103660 0.836741 C\n0.067703 0.896340 0.663259 C\n0.432297 0.896340 0.163259 C\n0.932297 0.103660 0.336741 C\n0.881933 0.145361 0.786229 C\n0.381933 0.854639 0.713771 C\n0.118067 0.854639 0.213771 C\n0.618067 0.145361 0.286229 C\n0.760148 0.292999 0.887171 C\n0.260148 0.707001 0.612829 C\n0.239852 0.707001 0.112829 C\n0.739852 0.292999 0.387171 C\n0.917750 0.319785 0.888921 C\n0.417750 0.680215 0.611079 C\n0.082250 0.680215 0.111079 C\n0.582250 0.319785 0.388921 C\n0.876932 0.030289 0.979054 C\n0.376932 0.969711 0.520946 C\n0.123068 0.969711 0.020946 C\n0.623068 0.030289 0.479054 C\n0.601598 0.695273 0.947372 C\n0.101598 0.304727 0.552628 C\n0.398402 0.304727 0.052628 C\n0.898402 0.695273 0.447372 C\n0.665469 0.946850 0.030837 C\n0.165469 0.053150 0.469163 C\n0.334531 0.053150 0.969163 C\n0.834531 0.946850 0.530837 C\n0.638403 0.642096 0.105825 C\n0.138403 0.357904 0.394175 C\n0.361597 0.357904 0.894175 C\n0.861597 0.642096 0.605825 C\n0.771837 0.651781 0.016653 C\n0.271837 0.348219 0.483347 C\n0.228163 0.348219 0.983347 C\n0.728163 0.651781 0.516653 C\n0.812699 0.767637 0.801567 Cl\n0.312699 0.232363 0.698433 Cl\n0.187301 0.232363 0.198433 Cl\n0.687301 0.767637 0.301567 Cl\n0.614480 0.739234 0.730699 O\n0.114480 0.260766 0.769301 O\n0.385520 0.260766 0.269301 O\n0.885520 0.739234 0.230699 O\n0.504107 0.212601 0.619129 O\n0.004107 0.787399 0.880871 O\n0.495893 0.787399 0.380871 O\n0.995893 0.212601 0.119129 O\n0.744366 0.302129 0.663935 O\n0.244366 0.697871 0.836065 O\n0.255634 0.697871 0.336065 O\n0.755634 0.302129 0.163935 O\n0.527644 0.129137 0.889576 O\n0.027644 0.870863 0.610424 O\n0.472356 0.870863 0.110424 O\n0.972356 0.129137 0.389576 O\n0.908145 0.138394 0.722140 O\n0.408145 0.861606 0.777860 O\n0.091855 0.861606 0.277860 O\n0.591855 0.138394 0.222140 O\n0.707161 0.379200 0.891578 O\n0.207161 0.620800 0.608422 O\n0.292839 0.620800 0.108422 O\n0.792839 0.379200 0.391578 O\n0.963404 0.419671 0.892653 O\n0.463404 0.580329 0.607347 O\n0.036596 0.580329 0.107347 O\n0.536596 0.419671 0.392653 O\n0.903557 0.949605 0.041561 O\n0.403557 0.050395 0.458439 O\n0.096443 0.050395 0.958439 O\n0.596443 0.949605 0.541561 O\n0.549193 0.647617 0.913840 O\n0.049193 0.352383 0.586160 O\n0.450807 0.352383 0.086160 O\n0.950807 0.647617 0.413840 O\n0.654438 0.067431 0.047856 O\n0.154438 0.932569 0.452144 O\n0.345562 0.932569 0.952144 O\n0.845562 0.067431 0.547856 O\n0.610828 0.566146 0.168435 O\n0.110828 0.433854 0.331565 O\n0.389172 0.433854 0.831565 O\n0.889172 0.566146 0.668435 O\n0.829682 0.572019 0.026854 O\n0.329682 0.427981 0.473146 O\n0.170318 0.427981 0.973146 O\n0.670318 0.572019 0.526854 O\n",
"nsites": 116,
"nelements": 5,
"elements": [
"Co",
"Sn",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-O-Sn",
"density": 1.9742933165367558,
"density_atomic": 0.05168686501303424,
"volume": 2244.283919536375,
"volume_molar": 11.651201438666003,
"formula_full": "Co12 Sn4 C48 Cl4 O48",
"formula_reduced": "Co3SnC12ClO12",
"formula_anonymous": "ABC3D12E12",
"energy": -887.26913913,
"energy_per_atom": -7.648871889051724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.18113913,
"band_gap": 3.2736,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2114179,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.644000Z",
"spacegroup": 14
},
{
"id": "mp-557690",
"created_at": "2022-09-04T14:48:14.903257Z",
"structure_string": "Si6 Mo12 P18 O75\n1.0\n7.436057 -12.879629 0.000000\n7.436057 12.879629 0.000000\n0.000000 0.000000 8.005320\nSi Mo P O\n6 12 18 75\ndirect\n0.000000 0.000000 0.300337 Si\n0.333333 0.666667 0.197689 Si\n0.333333 0.666667 0.798618 Si\n0.666667 0.333333 0.201382 Si\n0.666667 0.333333 0.802311 Si\n0.000000 0.000000 0.699663 Si\n0.000563 0.661856 0.050457 Mo\n0.672517 0.002492 0.444489 Mo\n0.661856 0.661293 0.949543 Mo\n0.002492 0.329975 0.555511 Mo\n0.661293 0.999437 0.050457 Mo\n0.670025 0.672517 0.555511 Mo\n0.999437 0.338144 0.949543 Mo\n0.329975 0.327483 0.444489 Mo\n0.327483 0.997508 0.555511 Mo\n0.338707 0.000563 0.949543 Mo\n0.338144 0.338707 0.050457 Mo\n0.997508 0.670025 0.444489 Mo\n0.427349 0.897955 0.253688 P\n0.102045 0.529394 0.253688 P\n0.767890 0.862109 0.250066 P\n0.470606 0.572651 0.253688 P\n0.862109 0.094219 0.749934 P\n0.232110 0.137891 0.749934 P\n0.759684 0.565155 0.251663 P\n0.905781 0.767890 0.749934 P\n0.240316 0.434845 0.748337 P\n0.572651 0.102045 0.746312 P\n0.137891 0.905781 0.250066 P\n0.805471 0.240316 0.251663 P\n0.565155 0.805471 0.748337 P\n0.094219 0.232110 0.250066 P\n0.897955 0.470606 0.746312 P\n0.529394 0.427349 0.746312 P\n0.434845 0.194529 0.251663 P\n0.194529 0.759684 0.748337 P\n0.477263 0.385829 0.914473 O\n0.278696 0.409740 0.590348 O\n0.407939 0.783091 0.269893 O\n0.915524 0.537148 0.593826 O\n0.783091 0.375152 0.730107 O\n0.084476 0.462852 0.406174 O\n0.624848 0.407939 0.730107 O\n0.614171 0.091434 0.914473 O\n0.917348 0.215808 0.755909 O\n0.955324 0.071971 0.773069 O\n0.721304 0.590260 0.409652 O\n0.240715 0.186629 0.579296 O\n0.750238 0.118793 0.242472 O\n0.290505 0.429427 0.910648 O\n0.450026 0.711661 0.725628 O\n0.883353 0.955324 0.226931 O\n0.368555 0.249762 0.242472 O\n0.738365 0.450026 0.274372 O\n0.082652 0.784192 0.244091 O\n0.928029 0.883353 0.773069 O\n0.666667 0.333333 0.001860 O\n0.138922 0.709495 0.910648 O\n0.333333 0.666667 0.998140 O\n0.570573 0.861078 0.910648 O\n0.249762 0.881207 0.757528 O\n0.186629 0.945914 0.420704 O\n0.945914 0.759285 0.579296 O\n0.908566 0.522737 0.914473 O\n0.621624 0.084476 0.593826 O\n0.791553 0.045638 0.898416 O\n0.582530 0.548835 0.743818 O\n0.429427 0.138922 0.089352 O\n0.000000 0.000000 0.500000 O\n0.118793 0.368555 0.757528 O\n0.215808 0.298460 0.244091 O\n0.116647 0.044676 0.773069 O\n0.590260 0.868956 0.590348 O\n0.254085 0.208447 0.898416 O\n0.385829 0.908566 0.085527 O\n0.044676 0.928029 0.226931 O\n0.131044 0.721304 0.590348 O\n0.701540 0.917348 0.244091 O\n0.881207 0.631445 0.242472 O\n0.216909 0.624848 0.269893 O\n0.417470 0.451165 0.256182 O\n0.045638 0.254085 0.101584 O\n0.631445 0.750238 0.757528 O\n0.868956 0.278696 0.409652 O\n0.378376 0.915524 0.406174 O\n0.208447 0.954362 0.101584 O\n0.592061 0.216909 0.730107 O\n0.033695 0.582530 0.256182 O\n0.298460 0.082652 0.755909 O\n0.549974 0.288339 0.274372 O\n0.813371 0.054086 0.579296 O\n0.054086 0.240715 0.420704 O\n0.409740 0.131044 0.409652 O\n0.375152 0.592061 0.269893 O\n0.288339 0.738365 0.725628 O\n0.462852 0.378376 0.593826 O\n0.261635 0.549974 0.725628 O\n0.091434 0.477263 0.085527 O\n0.522737 0.614171 0.085527 O\n0.954362 0.745915 0.898416 O\n0.711661 0.261635 0.274372 O\n0.548835 0.966305 0.256182 O\n0.537148 0.621624 0.406174 O\n0.451165 0.033695 0.743818 O\n0.784192 0.701540 0.755909 O\n0.966305 0.417470 0.743818 O\n0.709495 0.570573 0.089352 O\n0.071971 0.116647 0.226931 O\n0.745915 0.791553 0.101584 O\n0.861078 0.290505 0.089352 O\n0.759285 0.813371 0.420704 O\n",
"nsites": 111,
"nelements": 4,
"elements": [
"Si",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Si",
"density": 3.3324278184470866,
"density_atomic": 0.0723882742146893,
"volume": 1533.3975178189214,
"volume_molar": 8.319221345351488,
"formula_full": "Si6 Mo12 P18 O75",
"formula_reduced": "Si2Mo4P6O25",
"formula_anonymous": "A2B4C6D25",
"energy": -921.94576143,
"energy_per_atom": -8.30581767054054,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.99676143,
"band_gap": 0.0612999999999992,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.4130904,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.530000Z",
"spacegroup": 147
},
{
"id": "mp-778880",
"created_at": "2022-09-04T14:47:44.268619Z",
"structure_string": "Co16 P24 O84\n1.0\n21.621002 0.000000 0.000000\n0.000000 7.386705 0.000000\n0.000000 7.283051 9.626045\nCo P O\n16 24 84\ndirect\n0.758878 0.324222 0.709654 Co\n0.499414 0.771722 0.265536 Co\n0.253646 0.280074 0.777199 Co\n0.994000 0.807539 0.246447 Co\n0.494000 0.192461 0.253553 Co\n0.753646 0.719926 0.722801 Co\n0.999414 0.228278 0.234464 Co\n0.258878 0.675778 0.790346 Co\n0.741122 0.324222 0.209654 Co\n0.000586 0.771722 0.765536 Co\n0.246354 0.280074 0.277199 Co\n0.506000 0.807539 0.746447 Co\n0.006000 0.192461 0.753553 Co\n0.746354 0.719926 0.222801 Co\n0.500586 0.228278 0.734464 Co\n0.241122 0.675778 0.290346 Co\n0.686997 0.238853 0.993580 P\n0.890084 0.404577 0.831879 P\n0.858436 0.082578 0.157004 P\n0.699939 0.794306 0.445624 P\n0.547004 0.285226 0.968309 P\n0.560411 0.726657 0.525797 P\n0.060411 0.273343 0.974203 P\n0.047004 0.714774 0.531691 P\n0.199939 0.205694 0.054376 P\n0.358436 0.917422 0.342996 P\n0.390084 0.595423 0.668121 P\n0.186997 0.761147 0.506420 P\n0.813003 0.238853 0.493580 P\n0.609916 0.404577 0.331879 P\n0.641564 0.082578 0.657004 P\n0.800061 0.794306 0.945624 P\n0.952996 0.285226 0.468309 P\n0.939589 0.726657 0.025797 P\n0.439589 0.273343 0.474203 P\n0.452996 0.714774 0.031691 P\n0.300061 0.205694 0.554376 P\n0.141564 0.917422 0.842996 P\n0.109916 0.595423 0.168121 P\n0.313003 0.761147 0.006420 P\n0.041920 0.463526 0.596522 O\n0.708255 0.684596 0.374037 O\n0.928830 0.281470 0.789260 O\n0.554281 0.471496 0.608305 O\n0.823698 0.866171 0.200423 O\n0.705104 0.990941 0.077083 O\n0.049440 0.178586 0.895042 O\n0.320254 0.762336 0.325580 O\n0.422976 0.399342 0.682381 O\n0.190418 0.658225 0.428365 O\n0.218648 0.959707 0.134925 O\n0.510463 0.218690 0.889814 O\n0.616396 0.235636 0.954569 O\n0.873492 0.219483 0.994129 O\n0.829184 0.484974 0.749405 O\n0.129385 0.208932 0.025359 O\n0.419759 0.985660 0.261372 O\n0.718596 0.388879 0.851064 O\n0.733586 0.652133 0.586526 O\n0.030120 0.870097 0.376431 O\n0.021226 0.147757 0.107695 O\n0.521226 0.852243 0.392305 O\n0.530120 0.129903 0.123569 O\n0.233586 0.347867 0.913474 O\n0.218596 0.611121 0.648936 O\n0.919759 0.014340 0.238628 O\n0.629385 0.791068 0.474641 O\n0.329184 0.515026 0.750595 O\n0.373492 0.780517 0.505871 O\n0.116396 0.764364 0.545431 O\n0.010463 0.781310 0.610186 O\n0.718648 0.040293 0.365075 O\n0.690418 0.341775 0.071635 O\n0.922976 0.600658 0.817619 O\n0.820254 0.237664 0.174420 O\n0.549440 0.821414 0.604958 O\n0.205104 0.009059 0.422917 O\n0.323698 0.133829 0.299577 O\n0.054281 0.528504 0.891695 O\n0.428830 0.718530 0.710740 O\n0.208255 0.315404 0.125963 O\n0.541920 0.536474 0.903478 O\n0.458080 0.463526 0.096522 O\n0.791745 0.684596 0.874037 O\n0.571170 0.281470 0.289260 O\n0.945719 0.471496 0.108305 O\n0.676302 0.866171 0.700423 O\n0.794896 0.990941 0.577083 O\n0.450560 0.178586 0.395042 O\n0.179746 0.762336 0.825580 O\n0.077024 0.399342 0.182381 O\n0.309582 0.658225 0.928365 O\n0.281352 0.959707 0.634925 O\n0.989537 0.218690 0.389814 O\n0.883604 0.235636 0.454569 O\n0.626508 0.219483 0.494129 O\n0.670816 0.484974 0.249405 O\n0.370615 0.208932 0.525359 O\n0.080241 0.985660 0.761372 O\n0.781404 0.388879 0.351064 O\n0.766414 0.652133 0.086526 O\n0.469880 0.870097 0.876431 O\n0.478774 0.147757 0.607695 O\n0.978774 0.852243 0.892305 O\n0.969880 0.129903 0.623569 O\n0.266414 0.347867 0.413474 O\n0.281404 0.611121 0.148936 O\n0.580241 0.014340 0.738628 O\n0.870615 0.791068 0.974641 O\n0.170816 0.515026 0.250595 O\n0.126508 0.780517 0.005871 O\n0.383604 0.764364 0.045431 O\n0.489537 0.781310 0.110186 O\n0.781352 0.040293 0.865075 O\n0.809582 0.341775 0.571635 O\n0.577024 0.600658 0.317619 O\n0.679746 0.237664 0.674420 O\n0.950560 0.821414 0.104958 O\n0.294896 0.009059 0.922917 O\n0.176302 0.133829 0.799577 O\n0.445719 0.528504 0.391695 O\n0.071170 0.718530 0.210740 O\n0.291745 0.315404 0.625963 O\n0.958080 0.536474 0.403478 O\n",
"nsites": 124,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.273054540073411,
"density_atomic": 0.08065795848830405,
"volume": 1537.3560442641358,
"volume_molar": 7.466269755480174,
"formula_full": "Co16 P24 O84",
"formula_reduced": "Co4(P2O7)3",
"formula_anonymous": "A4B6C21",
"energy": -915.67925307,
"energy_per_atom": -7.384510105403225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.76325307,
"band_gap": 0.8935000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.296000Z",
"spacegroup": 14
},
{
"id": "mp-1200380",
"created_at": "2022-09-04T14:42:40.044908Z",
"structure_string": "Mn8 H8 C32 N24 O40\n1.0\n-6.041528 6.041528 8.849340\n6.041528 -6.041528 8.849340\n6.041528 6.041528 -8.849340\nMn H C N O\n8 8 32 24 40\ndirect\n0.502020 0.814208 0.504725 Mn\n0.309483 0.997295 0.495275 Mn\n0.440517 0.252705 0.004725 Mn\n0.247980 0.435792 0.995275 Mn\n0.002705 0.497980 0.312188 Mn\n0.185792 0.690517 0.687812 Mn\n0.564208 0.559483 0.812188 Mn\n0.747295 0.752020 0.187812 Mn\n0.980063 0.803452 0.914668 H\n0.888785 0.065395 0.085332 H\n0.861216 0.184605 0.414668 H\n0.769937 0.446548 0.585332 H\n0.934605 0.019937 0.823389 H\n0.196548 0.111216 0.176611 H\n0.553452 0.138785 0.323389 H\n0.815395 0.230063 0.676611 H\n0.618723 0.695297 0.698032 C\n0.997265 0.920690 0.301968 C\n0.752735 0.329310 0.198032 C\n0.131277 0.554703 0.801968 C\n0.079310 0.381277 0.076574 C\n0.304703 0.002735 0.923426 C\n0.445297 0.247265 0.576574 C\n0.670690 0.868723 0.423426 C\n0.468949 0.648035 0.608575 C\n0.039461 0.860374 0.391425 C\n0.710539 0.389626 0.108575 C\n0.281051 0.601965 0.891425 C\n0.139626 0.531051 0.179086 C\n0.351965 0.960539 0.820914 C\n0.398035 0.289461 0.679086 C\n0.610374 0.718949 0.320914 C\n0.823200 0.697028 0.878814 C\n0.818214 0.944386 0.121186 C\n0.931786 0.305614 0.378814 C\n0.926800 0.552972 0.621186 C\n0.055614 0.176800 0.873828 C\n0.302972 0.181786 0.126172 C\n0.447028 0.068214 0.373828 C\n0.694386 0.073200 0.626172 C\n0.804488 0.803597 0.748627 C\n0.054970 0.055861 0.251373 C\n0.695030 0.194139 0.248627 C\n0.945512 0.446403 0.751373 C\n0.944139 0.195512 0.999109 C\n0.196403 0.945030 0.000891 C\n0.553597 0.304970 0.499109 C\n0.805861 0.054488 0.500891 C\n0.684014 0.656256 0.790901 N\n0.865355 0.893113 0.209099 N\n0.884645 0.356887 0.290901 N\n0.065986 0.593744 0.709099 N\n0.106887 0.315986 0.972241 N\n0.343744 0.134645 0.027759 N\n0.406256 0.115355 0.472241 N\n0.643113 0.934014 0.527759 N\n0.875889 0.769681 0.851258 N\n0.918423 0.024631 0.148742 N\n0.831577 0.225369 0.351258 N\n0.874111 0.480319 0.648742 N\n0.975369 0.124111 0.893792 N\n0.230319 0.081577 0.106208 N\n0.519681 0.168423 0.393792 N\n0.774631 0.125889 0.606208 N\n0.666928 0.767617 0.672922 N\n0.094695 0.994005 0.327078 N\n0.655305 0.255995 0.172922 N\n0.083072 0.482383 0.827078 N\n0.005995 0.333072 0.100689 N\n0.232383 0.905305 0.899311 N\n0.517617 0.344695 0.600689 N\n0.744005 0.916928 0.399311 N\n0.419279 0.409933 0.131321 O\n0.278611 0.287958 0.868679 O\n0.471389 0.962042 0.631321 O\n0.330721 0.840067 0.368679 O\n0.712042 0.580721 0.990654 O\n0.590067 0.721389 0.009346 O\n0.159933 0.528611 0.490654 O\n0.037958 0.669279 0.509346 O\n0.425350 0.585216 0.642050 O\n0.943166 0.783299 0.357950 O\n0.806834 0.466701 0.142050 O\n0.324650 0.664784 0.857950 O\n0.216701 0.574650 0.159866 O\n0.414784 0.056834 0.840134 O\n0.335216 0.193166 0.659866 O\n0.533299 0.675350 0.340134 O\n0.401603 0.672972 0.509881 O\n0.163091 0.891721 0.490119 O\n0.586909 0.358278 0.009881 O\n0.348397 0.577028 0.990119 O\n0.108278 0.598397 0.271370 O\n0.327028 0.836909 0.728630 O\n0.422972 0.413091 0.771370 O\n0.641722 0.651603 0.228630 O\n0.896240 0.673264 0.974286 O\n0.698978 0.921954 0.025714 O\n0.051022 0.328046 0.474286 O\n0.853760 0.576736 0.525714 O\n0.078046 0.103760 0.777025 O\n0.326736 0.301022 0.222975 O\n0.423264 0.948978 0.277025 O\n0.671954 0.146240 0.722975 O\n0.863488 0.862034 0.727502 O\n0.134532 0.135986 0.272498 O\n0.615468 0.114014 0.227502 O\n0.886512 0.387966 0.772498 O\n0.864014 0.136512 0.998547 O\n0.137966 0.865468 0.001453 O\n0.612034 0.384532 0.498547 O\n0.885986 0.113488 0.501453 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 2.323776601728043,
"density_atomic": 0.08668691841069323,
"volume": 1292.0057841874361,
"volume_molar": 6.947000620634752,
"formula_full": "Mn8 H8 C32 N24 O40",
"formula_reduced": "MnHC4N3O5",
"formula_anonymous": "ABC3D4E5",
"energy": -881.13398985,
"energy_per_atom": -7.867267766517857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.64598985,
"band_gap": 0.24,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.61e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.313000Z",
"spacegroup": 88
},
{
"id": "mp-555948",
"created_at": "2022-09-04T14:46:12.726055Z",
"structure_string": "C74 F42\n1.0\n11.297455 0.000000 0.000000\n2.642895 11.037367 0.000000\n4.336704 3.449235 11.220508\nC F\n74 42\ndirect\n0.481604 0.609949 0.466119 C\n0.258989 0.637828 0.745022 C\n0.411421 0.493727 0.247423 C\n0.691950 0.012338 0.375975 C\n0.281843 0.539906 0.490557 C\n0.992960 0.101473 0.331287 C\n0.511852 0.171143 0.829255 C\n0.456542 0.572142 0.587991 C\n0.306673 0.420793 0.346778 C\n0.167489 0.398087 0.666335 C\n0.649126 0.135455 0.286315 C\n0.322238 0.294122 0.347923 C\n0.691590 0.786761 0.701789 C\n0.824669 0.314803 0.491552 C\n0.382956 0.621348 0.403808 C\n0.464931 0.051141 0.414077 C\n0.636202 0.927159 0.649871 C\n0.251362 0.506981 0.611485 C\n0.691232 0.471929 0.220982 C\n0.509467 0.381174 0.217040 C\n0.633528 0.371580 0.205239 C\n0.537348 0.938526 0.587696 C\n0.759000 0.566983 0.099806 C\n0.555893 0.499281 0.639025 C\n0.936598 0.497895 0.325151 C\n0.384748 0.181399 0.840790 C\n0.556200 0.986306 0.751748 C\n0.815819 0.428202 0.381596 C\n0.441729 0.264437 0.251158 C\n0.369549 0.413025 0.763124 C\n0.080503 0.050952 0.720922 C\n0.405572 0.243362 0.150236 C\n0.698968 0.256258 0.702388 C\n0.678137 0.471688 0.565571 C\n0.751534 0.348933 0.597762 C\n0.604732 0.575162 0.392415 C\n0.026422 0.448048 0.721950 C\n0.610019 0.057283 0.803261 C\n0.241868 0.451069 0.453039 C\n0.850164 0.152204 0.383246 C\n0.414340 0.973822 0.660414 C\n0.181698 0.359183 0.556896 C\n0.521901 0.147061 0.305746 C\n0.253313 0.995275 0.954179 C\n0.326975 0.761183 0.354597 C\n0.462961 0.562446 0.302348 C\n0.270568 0.201971 0.452217 C\n0.326204 0.536961 0.676691 C\n0.314557 0.302832 0.802389 C\n0.757468 0.902377 0.317599 C\n0.325717 0.079775 0.829508 C\n0.315405 0.034884 0.611514 C\n0.201195 0.120192 0.668303 C\n0.657288 0.977127 0.914122 C\n0.572724 0.283503 0.778519 C\n0.195259 0.234912 0.557643 C\n0.342593 0.077156 0.485845 C\n0.562455 0.977816 0.465347 C\n0.368821 0.586169 0.135452 C\n0.502221 0.402785 0.746692 C\n0.779955 0.385619 0.295281 C\n0.796001 0.263646 0.295132 C\n0.736741 0.009742 0.561749 C\n0.703738 0.513936 0.439722 C\n0.812046 0.236732 0.089589 C\n0.836852 0.191457 0.492361 C\n0.778835 0.098166 0.598055 C\n0.223459 0.285950 0.751086 C\n0.765666 0.043711 0.440573 C\n0.430721 0.001680 0.759642 C\n0.717255 0.127538 0.703881 C\n0.724499 0.246420 0.217118 C\n0.587545 0.547295 0.294022 C\n0.234584 0.162291 0.755539 C\n0.603088 0.725475 0.798719 F\n0.017043 0.084218 0.223823 F\n0.199352 0.740422 0.679409 F\n0.975023 0.123209 0.768091 F\n0.727353 0.720397 0.621850 F\n0.418820 0.830222 0.270896 F\n0.769806 0.904281 0.883499 F\n0.880889 0.911772 0.255097 F\n0.917857 0.609980 0.242667 F\n0.313883 0.975396 0.036665 F\n0.503382 0.257516 0.048353 F\n0.039671 0.428255 0.271562 F\n0.754291 0.788265 0.402713 F\n0.235448 0.767606 0.304500 F\n0.411205 0.536655 0.042252 F\n0.273167 0.817859 0.442579 F\n0.701001 0.584633 0.015664 F\n0.094919 0.941698 0.807834 F\n0.883429 0.525234 0.057020 F\n0.946975 0.362117 0.748546 F\n0.071469 0.183440 0.317288 F\n0.133505 0.051791 0.994223 F\n0.752411 0.304151 0.004923 F\n0.676191 0.054671 0.967147 F\n0.240318 0.612270 0.161328 F\n0.417230 0.697557 0.096281 F\n0.171841 0.589894 0.849444 F\n0.839548 0.115646 0.084965 F\n0.010882 0.474864 0.823586 F\n0.026435 0.988988 0.406872 F\n0.244630 0.879983 0.949427 F\n0.752334 0.682324 0.113158 F\n0.965343 0.523664 0.411349 F\n0.923682 0.282857 0.057609 F\n0.303130 0.324441 0.124728 F\n0.346563 0.678925 0.772010 F\n0.987389 0.555599 0.644089 F\n0.795561 0.780904 0.734977 F\n0.057882 0.020773 0.633911 F\n0.694527 0.899220 0.243817 F\n0.571865 0.900064 0.996295 F\n0.374774 0.123698 0.184351 F\n",
"nsites": 116,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.001864544663951,
"density_atomic": 0.0829085588259544,
"volume": 1399.1317861828081,
"volume_molar": 7.2635935846405975,
"formula_full": "C74 F42",
"formula_reduced": "C37F21",
"formula_anonymous": "A21B37",
"energy": -850.60917185,
"energy_per_atom": -7.332837688362069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.20517185,
"band_gap": 2.0155,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.246000Z",
"spacegroup": 1
},
{
"id": "mp-561062",
"created_at": "2022-09-04T14:43:55.400029Z",
"structure_string": "Na8 Sb24 P16 O80\n1.0\n6.777850 0.000000 0.000000\n0.000000 14.248317 0.000000\n0.000000 0.000000 21.377602\nNa Sb P O\n8 24 16 80\ndirect\n0.183950 0.886573 0.561886 Na\n0.698288 0.369755 0.365906 Na\n0.301712 0.630245 0.865906 Na\n0.698288 0.130245 0.865906 Na\n0.816050 0.113427 0.061886 Na\n0.301712 0.869755 0.365906 Na\n0.183950 0.613427 0.061886 Na\n0.816050 0.386573 0.561886 Na\n0.465022 0.640494 0.208287 Sb\n0.294814 0.267887 0.503013 Sb\n0.989354 0.108025 0.718433 Sb\n0.641093 0.489851 0.084846 Sb\n0.294814 0.232113 0.003013 Sb\n0.705186 0.732113 0.003013 Sb\n0.989354 0.391975 0.218433 Sb\n0.534978 0.359506 0.708287 Sb\n0.465022 0.859506 0.708287 Sb\n0.010646 0.608025 0.718433 Sb\n0.787448 0.989617 0.425823 Sb\n0.212552 0.010383 0.925823 Sb\n0.010646 0.891975 0.218433 Sb\n0.787448 0.510383 0.925823 Sb\n0.358907 0.989851 0.084846 Sb\n0.840346 0.743942 0.344106 Sb\n0.534978 0.140494 0.208287 Sb\n0.212552 0.489617 0.425823 Sb\n0.159654 0.256058 0.844106 Sb\n0.840346 0.756058 0.844106 Sb\n0.705186 0.767887 0.503013 Sb\n0.641093 0.010149 0.584846 Sb\n0.358907 0.510149 0.584846 Sb\n0.159654 0.243942 0.344106 Sb\n0.304884 0.036532 0.462370 P\n0.965446 0.605245 0.191175 P\n0.515899 0.643760 0.735956 P\n0.189485 0.780503 0.965928 P\n0.484101 0.143760 0.735956 P\n0.810515 0.280503 0.965928 P\n0.034554 0.105245 0.191175 P\n0.484101 0.356240 0.235956 P\n0.695116 0.963468 0.962370 P\n0.515899 0.856240 0.235956 P\n0.965446 0.894755 0.691175 P\n0.304884 0.463468 0.962370 P\n0.695116 0.536532 0.462370 P\n0.189485 0.719497 0.465928 P\n0.034554 0.394755 0.691175 P\n0.810515 0.219497 0.465928 P\n0.558915 0.807095 0.299504 O\n0.077166 0.447866 0.629066 O\n0.124772 0.726068 0.396332 O\n0.875228 0.226068 0.396332 O\n0.467320 0.721055 0.685161 O\n0.247107 0.174214 0.917212 O\n0.666120 0.420992 0.243095 O\n0.027717 0.757281 0.511441 O\n0.504915 0.100644 0.119875 O\n0.972283 0.257281 0.511441 O\n0.875228 0.273932 0.896332 O\n0.441085 0.307095 0.299504 O\n0.000704 0.969974 0.744287 O\n0.845118 0.335366 0.682455 O\n0.466019 0.997943 0.417162 O\n0.691177 0.915905 0.212515 O\n0.008369 0.148602 0.807006 O\n0.260707 0.068204 0.011864 O\n0.247107 0.325786 0.417212 O\n0.991631 0.648602 0.807006 O\n0.633986 0.527570 0.532298 O\n0.333880 0.920992 0.243095 O\n0.154882 0.835366 0.682455 O\n0.795695 0.828917 0.710617 O\n0.999296 0.469974 0.744287 O\n0.624633 0.219277 0.975875 O\n0.308823 0.415905 0.212515 O\n0.922834 0.552134 0.129066 O\n0.268947 0.142396 0.446847 O\n0.233809 0.614373 0.482718 O\n0.691177 0.584095 0.712515 O\n0.795695 0.671083 0.210617 O\n0.000704 0.530026 0.244287 O\n0.375367 0.780723 0.475875 O\n0.495085 0.600644 0.119875 O\n0.845118 0.164634 0.182455 O\n0.268947 0.357604 0.946847 O\n0.204305 0.328917 0.710617 O\n0.117280 0.522806 0.951640 O\n0.233809 0.885627 0.982718 O\n0.624633 0.280723 0.475875 O\n0.027717 0.742719 0.011441 O\n0.739293 0.568204 0.011864 O\n0.375367 0.719277 0.975875 O\n0.752893 0.825786 0.417212 O\n0.504915 0.399356 0.619875 O\n0.495085 0.899356 0.619875 O\n0.117280 0.977194 0.451640 O\n0.532680 0.278945 0.185161 O\n0.260707 0.431796 0.511864 O\n0.441085 0.192905 0.799504 O\n0.467320 0.778945 0.185161 O\n0.008369 0.351398 0.307006 O\n0.731053 0.642396 0.446847 O\n0.308823 0.084095 0.712515 O\n0.991631 0.851398 0.307006 O\n0.666120 0.079008 0.743095 O\n0.999296 0.030026 0.244287 O\n0.366014 0.027570 0.532298 O\n0.633986 0.972430 0.032298 O\n0.204305 0.171083 0.210617 O\n0.882720 0.022806 0.951640 O\n0.882720 0.477194 0.451640 O\n0.533981 0.497943 0.417162 O\n0.466019 0.502057 0.917162 O\n0.366014 0.472430 0.032298 O\n0.972283 0.242719 0.011441 O\n0.533981 0.002057 0.917162 O\n0.532680 0.221055 0.685161 O\n0.739293 0.931796 0.511864 O\n0.558915 0.692905 0.799504 O\n0.766191 0.385627 0.982718 O\n0.922834 0.947866 0.629066 O\n0.333880 0.579008 0.743095 O\n0.124772 0.773932 0.896332 O\n0.154882 0.664634 0.182455 O\n0.766191 0.114373 0.482718 O\n0.752893 0.674214 0.917212 O\n0.077166 0.052134 0.129066 O\n0.731053 0.857604 0.946847 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"Na",
"Sb",
"P",
"O"
],
"chemical_system": "Na-O-P-Sb",
"density": 3.926492895511281,
"density_atomic": 0.062000538314469576,
"volume": 2064.4982040442637,
"volume_molar": 9.713045924626371,
"formula_full": "Na8 Sb24 P16 O80",
"formula_reduced": "NaSb3(PO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -886.10853434,
"energy_per_atom": -6.92272292453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.14853434,
"band_gap": 3.8478,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071755,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.472000Z",
"spacegroup": 29
},
{
"id": "mp-1101427",
"created_at": "2022-09-04T14:40:30.385437Z",
"structure_string": "Sr7 Nb34 O52\n1.0\n4.190758 12.148035 0.000000\n-4.190758 12.148035 0.000000\n0.000000 12.115551 12.176498\nSr Nb O\n7 34 52\ndirect\n0.351338 0.351338 0.742444 Sr\n0.089855 0.089855 0.557033 Sr\n0.589386 0.589386 0.556949 Sr\n0.906299 0.906299 0.449771 Sr\n0.407369 0.407369 0.447406 Sr\n0.644591 0.644591 0.264053 Sr\n0.144999 0.144999 0.263625 Sr\n0.457300 0.951094 0.970891 Nb\n0.951094 0.457300 0.970891 Nb\n0.909508 0.909508 0.937350 Nb\n0.410178 0.410178 0.936204 Nb\n0.370858 0.870879 0.908895 Nb\n0.870879 0.370858 0.908895 Nb\n0.778705 0.278314 0.849115 Nb\n0.278314 0.778705 0.849115 Nb\n0.186521 0.692404 0.793208 Nb\n0.692404 0.186521 0.793208 Nb\n0.153864 0.153864 0.756392 Nb\n0.653055 0.653055 0.756885 Nb\n0.013893 0.518258 0.676091 Nb\n0.518258 0.013893 0.676091 Nb\n0.926229 0.426048 0.622249 Nb\n0.426048 0.926229 0.622249 Nb\n0.247089 0.750272 0.502114 Nb\n0.750272 0.247089 0.502114 Nb\n0.073759 0.573781 0.378615 Nb\n0.573781 0.073759 0.378615 Nb\n0.984248 0.484296 0.325235 Nb\n0.484296 0.984248 0.325235 Nb\n0.846503 0.846503 0.243793 Nb\n0.346377 0.346377 0.243721 Nb\n0.809994 0.309743 0.205557 Nb\n0.309743 0.809994 0.205557 Nb\n0.220294 0.721086 0.151147 Nb\n0.721086 0.220294 0.151147 Nb\n0.628099 0.128509 0.091761 Nb\n0.128509 0.628099 0.091761 Nb\n0.589005 0.589005 0.063733 Nb\n0.090833 0.090833 0.062203 Nb\n0.047431 0.546969 0.026488 Nb\n0.546969 0.047431 0.026488 Nb\n0.208820 0.208820 0.964932 O\n0.706751 0.706751 0.969596 O\n0.615881 0.615881 0.913670 O\n0.115778 0.115778 0.913763 O\n0.087553 0.562935 0.878476 O\n0.562935 0.087553 0.878476 O\n0.529521 0.529521 0.853411 O\n0.029734 0.029734 0.853861 O\n0.480553 0.000930 0.819186 O\n0.000930 0.480553 0.819186 O\n0.948528 0.948528 0.781188 O\n0.444415 0.444415 0.783871 O\n0.311113 0.809838 0.696794 O\n0.809838 0.311113 0.696794 O\n0.772080 0.772080 0.667585 O\n0.272516 0.272516 0.671182 O\n0.706824 0.233060 0.641785 O\n0.233060 0.706824 0.641785 O\n0.672572 0.672572 0.617691 O\n0.172727 0.172727 0.617695 O\n0.148034 0.633730 0.568476 O\n0.633730 0.148034 0.568476 O\n0.546267 0.047847 0.528430 O\n0.047847 0.546267 0.528430 O\n0.004680 0.004680 0.492473 O\n0.501697 0.501697 0.495996 O\n0.452031 0.952476 0.472742 O\n0.952476 0.452031 0.472742 O\n0.362341 0.862035 0.423350 O\n0.862035 0.362341 0.423350 O\n0.827266 0.827266 0.382888 O\n0.327318 0.327318 0.382543 O\n0.288557 0.787563 0.350295 O\n0.787563 0.288557 0.350295 O\n0.727403 0.727403 0.328154 O\n0.227136 0.227136 0.328489 O\n0.189018 0.689919 0.303664 O\n0.689919 0.189018 0.303664 O\n0.555774 0.555774 0.216828 O\n0.056534 0.056534 0.216040 O\n0.007355 0.506358 0.182928 O\n0.506358 0.007355 0.182928 O\n0.970036 0.970036 0.146607 O\n0.469283 0.469283 0.147167 O\n0.924720 0.424799 0.122471 O\n0.424799 0.924720 0.122471 O\n0.883287 0.883287 0.087262 O\n0.383291 0.383291 0.087092 O\n0.790046 0.790046 0.037781 O\n0.290405 0.290405 0.038016 O\n0.248971 0.749635 0.000578 O\n0.749635 0.248971 0.000578 O\n",
"nsites": 93,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 6.166592590216443,
"density_atomic": 0.07501220535446536,
"volume": 1239.7982376405876,
"volume_molar": 8.028214517281235,
"formula_full": "Sr7 Nb34 O52",
"formula_reduced": "Sr7Nb34O52",
"formula_anonymous": "A7B34C52",
"energy": -866.77709183,
"energy_per_atom": -9.32018378311828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -831.05309183,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.048000Z",
"spacegroup": 8
},
{
"id": "mp-559608",
"created_at": "2022-09-04T14:39:36.724433Z",
"structure_string": "K12 Nd4 Si28 O68\n1.0\n8.183876 -14.174890 0.000000\n8.183876 14.174890 0.000000\n0.000000 0.000000 7.279780\nK Nd Si O\n12 4 28 68\ndirect\n0.366113 0.904727 0.467751 K\n0.242974 0.003964 0.122201 K\n0.757026 0.996036 0.877799 K\n0.904727 0.538614 0.532249 K\n0.239010 0.242974 0.877799 K\n0.760990 0.757026 0.122201 K\n0.996036 0.239010 0.122201 K\n0.095273 0.461386 0.467751 K\n0.633887 0.095273 0.532249 K\n0.538614 0.633887 0.467751 K\n0.461386 0.366113 0.532249 K\n0.003964 0.760990 0.877799 K\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.619610 0.906400 0.301694 Si\n0.748261 0.208727 0.978929 Si\n0.208727 0.460466 0.021071 Si\n0.093600 0.713210 0.301694 Si\n0.713210 0.619610 0.698306 Si\n0.539534 0.748261 0.021071 Si\n0.692925 0.525681 0.325765 Si\n0.307075 0.474319 0.674235 Si\n0.991910 0.156054 0.621821 Si\n0.791273 0.539534 0.978929 Si\n0.333333 0.666667 0.133430 Si\n0.525681 0.832756 0.674235 Si\n0.286790 0.380390 0.301694 Si\n0.666667 0.333333 0.423836 Si\n0.843946 0.835856 0.621821 Si\n0.835856 0.991910 0.378179 Si\n0.167244 0.692925 0.674235 Si\n0.156054 0.164144 0.378179 Si\n0.460466 0.251739 0.978929 Si\n0.333333 0.666667 0.576164 Si\n0.832756 0.307075 0.325765 Si\n0.474319 0.167244 0.325765 Si\n0.251739 0.791273 0.021071 Si\n0.906400 0.286790 0.698306 Si\n0.666667 0.333333 0.866570 Si\n0.380390 0.093600 0.698306 Si\n0.164144 0.008090 0.621821 Si\n0.008090 0.843946 0.378179 Si\n0.590763 0.228036 0.352873 O\n0.374940 0.156253 0.873381 O\n0.362727 0.590763 0.647127 O\n0.070399 0.181421 0.456256 O\n0.251318 0.270157 0.362053 O\n0.744683 0.306164 0.935663 O\n0.343752 0.885126 0.081846 O\n0.571055 0.830645 0.472713 O\n0.018839 0.748682 0.362053 O\n0.818579 0.888978 0.456256 O\n0.114874 0.458626 0.081846 O\n0.255317 0.693836 0.064337 O\n0.843747 0.218687 0.873381 O\n0.110734 0.980482 0.816386 O\n0.933147 0.378693 0.240753 O\n0.561481 0.255317 0.935663 O\n0.559249 0.770630 0.799674 O\n0.440751 0.229370 0.200326 O\n0.929601 0.818579 0.543744 O\n0.869748 0.889266 0.816386 O\n0.211381 0.440751 0.799674 O\n0.039392 0.603170 0.255503 O\n0.270157 0.018839 0.637947 O\n0.111022 0.929601 0.456256 O\n0.445546 0.066853 0.240753 O\n0.788619 0.559249 0.200326 O\n0.656248 0.114874 0.918154 O\n0.771964 0.362727 0.352873 O\n0.889266 0.019518 0.183614 O\n0.740410 0.571055 0.527287 O\n0.436222 0.039392 0.744497 O\n0.306164 0.561481 0.064337 O\n0.458626 0.343752 0.918154 O\n0.428945 0.169355 0.527287 O\n0.228036 0.637273 0.647127 O\n0.830645 0.259590 0.527287 O\n0.066853 0.621307 0.759247 O\n0.960608 0.396830 0.744497 O\n0.229370 0.788619 0.799674 O\n0.554454 0.933147 0.759247 O\n0.218687 0.374940 0.126619 O\n0.181421 0.111022 0.543744 O\n0.169355 0.740410 0.472713 O\n0.637273 0.409237 0.352873 O\n0.980482 0.869748 0.183614 O\n0.541374 0.656248 0.081846 O\n0.259590 0.428945 0.472713 O\n0.396830 0.436222 0.255503 O\n0.019518 0.130252 0.816386 O\n0.885126 0.541374 0.918154 O\n0.729843 0.981161 0.362053 O\n0.770630 0.211381 0.200326 O\n0.378693 0.445546 0.759247 O\n0.438519 0.744683 0.064337 O\n0.333333 0.666667 0.355231 O\n0.409237 0.771964 0.647127 O\n0.156253 0.781313 0.126619 O\n0.781313 0.625060 0.873381 O\n0.130252 0.110734 0.183614 O\n0.563778 0.960608 0.255503 O\n0.666667 0.333333 0.644769 O\n0.621307 0.554454 0.240753 O\n0.625060 0.843747 0.126619 O\n0.693836 0.438519 0.935663 O\n0.981161 0.251318 0.637947 O\n0.888978 0.070399 0.543744 O\n0.603170 0.563778 0.744497 O\n0.748682 0.729843 0.637947 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"K",
"Nd",
"Si",
"O"
],
"chemical_system": "K-Nd-O-Si",
"density": 2.871305737128273,
"density_atomic": 0.06631183322515258,
"volume": 1688.9896501536857,
"volume_molar": 9.081547692329153,
"formula_full": "K12 Nd4 Si28 O68",
"formula_reduced": "K3NdSi7O17",
"formula_anonymous": "AB3C7D17",
"energy": -877.51106863,
"energy_per_atom": -7.834920255625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -830.79506863,
"band_gap": 4.713500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.359986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.638000Z",
"spacegroup": 147
}
]
}