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=-density&page=10189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10187",
"results": [
{
"id": "mp-2146",
"created_at": "2022-09-04T14:45:21.036895Z",
"structure_string": "K32 Ge32\n1.0\n12.924909 0.000000 0.000000\n0.000000 12.924909 0.000000\n0.000000 0.000000 12.924909\nK Ge\n32 32\ndirect\n0.837633 0.567107 0.639197 K\n0.837633 0.432893 0.360803 K\n0.567107 0.639197 0.837633 K\n0.432893 0.639197 0.162367 K\n0.639197 0.837633 0.567107 K\n0.360803 0.162367 0.567107 K\n0.662367 0.860803 0.067107 K\n0.662367 0.139197 0.932893 K\n0.337633 0.860803 0.932893 K\n0.139197 0.932893 0.662367 K\n0.932893 0.337633 0.860803 K\n0.932893 0.662367 0.139197 K\n0.860803 0.067107 0.662367 K\n0.067107 0.662367 0.860803 K\n0.860803 0.932893 0.337633 K\n0.334861 0.334861 0.334861 K\n0.067107 0.337633 0.139197 K\n0.360803 0.837633 0.432893 K\n0.639197 0.162367 0.432893 K\n0.567107 0.360803 0.162367 K\n0.432893 0.360803 0.837633 K\n0.162367 0.432893 0.639197 K\n0.162367 0.567107 0.360803 K\n0.337633 0.139197 0.067107 K\n0.834861 0.834861 0.834861 K\n0.665139 0.334861 0.665139 K\n0.334861 0.665139 0.665139 K\n0.665139 0.665139 0.334861 K\n0.834861 0.165139 0.165139 K\n0.165139 0.165139 0.834861 K\n0.165139 0.834861 0.165139 K\n0.139197 0.067107 0.337633 K\n0.422300 0.065206 0.320308 Ge\n0.565206 0.077700 0.179692 Ge\n0.922300 0.820308 0.565206 Ge\n0.077700 0.820308 0.434794 Ge\n0.820308 0.565206 0.922300 Ge\n0.179692 0.434794 0.922300 Ge\n0.934794 0.679692 0.422300 Ge\n0.934794 0.320308 0.577700 Ge\n0.065206 0.679692 0.577700 Ge\n0.320308 0.577700 0.934794 Ge\n0.577700 0.065206 0.679692 Ge\n0.577700 0.934794 0.320308 Ge\n0.679692 0.422300 0.934794 Ge\n0.422300 0.934794 0.679692 Ge\n0.679692 0.577700 0.065206 Ge\n0.320308 0.422300 0.065206 Ge\n0.565206 0.922300 0.820308 Ge\n0.179692 0.565206 0.077700 Ge\n0.820308 0.434794 0.077700 Ge\n0.922300 0.179692 0.434794 Ge\n0.077700 0.179692 0.565206 Ge\n0.434794 0.077700 0.820308 Ge\n0.434794 0.922300 0.179692 Ge\n0.065206 0.320308 0.422300 Ge\n0.571228 0.571228 0.571228 Ge\n0.928772 0.071228 0.928772 Ge\n0.071228 0.928772 0.928772 Ge\n0.928772 0.928772 0.071228 Ge\n0.571228 0.428772 0.428772 Ge\n0.428772 0.428772 0.571228 Ge\n0.428772 0.571228 0.428772 Ge\n0.071228 0.071228 0.071228 Ge\n",
"nsites": 64,
"nelements": 2,
"elements": [
"K",
"Ge"
],
"chemical_system": "Ge-K",
"density": 2.7499110952096135,
"density_atomic": 0.029641316716937625,
"volume": 2159.1483472604696,
"volume_molar": 20.31671135769361,
"formula_full": "K32 Ge32",
"formula_reduced": "KGe",
"formula_anonymous": "AB",
"energy": -193.78193626,
"energy_per_atom": -3.0278427540625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.78193626,
"band_gap": 0.9106,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.359000Z",
"spacegroup": 218
},
{
"id": "mp-863290",
"created_at": "2022-09-04T14:47:22.776920Z",
"structure_string": "Rb20 Fe12 S24 O120\n1.0\n14.640128 0.000000 -0.727763\n0.000000 16.323667 0.000000\n-0.188938 0.000000 12.818059\nRb Fe S O\n20 12 24 120\ndirect\n0.475779 0.747653 0.742517 Rb\n0.975779 0.752347 0.242517 Rb\n0.524221 0.252347 0.257483 Rb\n0.024221 0.247653 0.757483 Rb\n0.691849 0.903791 0.923781 Rb\n0.191849 0.596209 0.423781 Rb\n0.308151 0.096209 0.076219 Rb\n0.808151 0.403791 0.576219 Rb\n0.687509 0.606643 0.936961 Rb\n0.187509 0.893357 0.436961 Rb\n0.312491 0.393357 0.063039 Rb\n0.812491 0.106643 0.563039 Rb\n0.628059 0.569175 0.338876 Rb\n0.128059 0.930825 0.838876 Rb\n0.371941 0.430825 0.661124 Rb\n0.871941 0.069175 0.161124 Rb\n0.628416 0.935426 0.341554 Rb\n0.128416 0.564574 0.841554 Rb\n0.371584 0.064574 0.658446 Rb\n0.871584 0.435426 0.158446 Rb\n0.273245 0.750124 0.984649 Fe\n0.773245 0.749876 0.484649 Fe\n0.726755 0.249876 0.015351 Fe\n0.226755 0.250124 0.515351 Fe\n0.403053 0.857595 0.166496 Fe\n0.903053 0.642405 0.666496 Fe\n0.596947 0.142405 0.833504 Fe\n0.096947 0.357595 0.333504 Fe\n0.407398 0.647378 0.168662 Fe\n0.907398 0.852622 0.668662 Fe\n0.592602 0.352622 0.831338 Fe\n0.092602 0.147378 0.331338 Fe\n0.181601 0.893408 0.127613 S\n0.681601 0.606592 0.627613 S\n0.818399 0.106592 0.872387 S\n0.318399 0.393408 0.372387 S\n0.392382 0.913952 0.918416 S\n0.892382 0.586048 0.418416 S\n0.607618 0.086048 0.081584 S\n0.107618 0.413952 0.581584 S\n0.412668 0.757980 0.385145 S\n0.912668 0.742020 0.885145 S\n0.587332 0.242020 0.614855 S\n0.087332 0.257980 0.114855 S\n0.584557 0.751491 0.117931 S\n0.084557 0.748509 0.617931 S\n0.415443 0.248509 0.882069 S\n0.915443 0.251491 0.382069 S\n0.190556 0.606612 0.138061 S\n0.690556 0.893388 0.638061 S\n0.809444 0.393388 0.861939 S\n0.309444 0.106612 0.361939 S\n0.389859 0.588159 0.921226 S\n0.889859 0.911841 0.421226 S\n0.610141 0.411841 0.078774 S\n0.110141 0.088159 0.578774 S\n0.184193 0.832709 0.038341 O\n0.684193 0.667291 0.538341 O\n0.815807 0.167291 0.961659 O\n0.315807 0.332709 0.461659 O\n0.279447 0.918816 0.155914 O\n0.779447 0.581184 0.655914 O\n0.720553 0.081184 0.844086 O\n0.220553 0.418816 0.344086 O\n0.131982 0.966366 0.087460 O\n0.631982 0.533634 0.587460 O\n0.868018 0.033634 0.912540 O\n0.368018 0.466366 0.412540 O\n0.141843 0.854234 0.216859 O\n0.641843 0.645766 0.716859 O\n0.858157 0.145766 0.783141 O\n0.358157 0.354234 0.283141 O\n0.337780 0.835844 0.900596 O\n0.837780 0.664156 0.400596 O\n0.662220 0.164156 0.099404 O\n0.162220 0.335844 0.599404 O\n0.430062 0.915321 0.031053 O\n0.930062 0.584679 0.531053 O\n0.569938 0.084679 0.968947 O\n0.069938 0.415321 0.468947 O\n0.330775 0.984131 0.896651 O\n0.830775 0.515869 0.396651 O\n0.669225 0.015869 0.103349 O\n0.169225 0.484131 0.603349 O\n0.469070 0.911360 0.850712 O\n0.969070 0.588640 0.350712 O\n0.530930 0.088640 0.149288 O\n0.030930 0.411360 0.649288 O\n0.367422 0.820336 0.309492 O\n0.867422 0.679664 0.809492 O\n0.632578 0.179664 0.690508 O\n0.132578 0.320336 0.190508 O\n0.438626 0.685161 0.320968 O\n0.938626 0.814839 0.820968 O\n0.561374 0.314839 0.679032 O\n0.061374 0.185161 0.179032 O\n0.492627 0.792683 0.441414 O\n0.992627 0.707317 0.941414 O\n0.507373 0.207317 0.558586 O\n0.007373 0.292683 0.058586 O\n0.338808 0.733792 0.454331 O\n0.838808 0.766208 0.954331 O\n0.661192 0.266208 0.545669 O\n0.161192 0.233792 0.045669 O\n0.536319 0.815763 0.179616 O\n0.036319 0.684237 0.679616 O\n0.463681 0.184237 0.820384 O\n0.963681 0.315763 0.320384 O\n0.541101 0.669304 0.138456 O\n0.041101 0.830696 0.638456 O\n0.458899 0.330696 0.861544 O\n0.958899 0.169304 0.361544 O\n0.681456 0.749181 0.158120 O\n0.181456 0.750819 0.658120 O\n0.318544 0.250819 0.841880 O\n0.818544 0.249181 0.341880 O\n0.575441 0.768801 0.005374 O\n0.075441 0.731199 0.505374 O\n0.424559 0.231199 0.994626 O\n0.924559 0.268801 0.494626 O\n0.278681 0.615994 0.207575 O\n0.778681 0.884006 0.707575 O\n0.721319 0.384006 0.792425 O\n0.221319 0.115994 0.292425 O\n0.200798 0.656150 0.039628 O\n0.700798 0.843850 0.539628 O\n0.799202 0.343850 0.960372 O\n0.299202 0.156150 0.460372 O\n0.177833 0.521276 0.105397 O\n0.677833 0.978724 0.605397 O\n0.822167 0.478724 0.894603 O\n0.322167 0.021276 0.394603 O\n0.117559 0.639177 0.197697 O\n0.617559 0.860823 0.697697 O\n0.882441 0.360823 0.802303 O\n0.382441 0.139177 0.302303 O\n0.387914 0.575478 0.038341 O\n0.887914 0.924522 0.538341 O\n0.612086 0.424522 0.961659 O\n0.112086 0.075478 0.461659 O\n0.344746 0.670431 0.896210 O\n0.844746 0.829569 0.396210 O\n0.655254 0.329569 0.103790 O\n0.155254 0.170431 0.603790 O\n0.333926 0.523208 0.869397 O\n0.833926 0.976792 0.369397 O\n0.666074 0.476792 0.130603 O\n0.166074 0.023208 0.630603 O\n0.482880 0.592722 0.888394 O\n0.982880 0.907278 0.388394 O\n0.517120 0.407278 0.111606 O\n0.017120 0.092722 0.611606 O\n0.363206 0.754459 0.106100 O\n0.863206 0.745541 0.606100 O\n0.636794 0.245541 0.893900 O\n0.136794 0.254459 0.393900 O\n0.179072 0.745448 0.864076 O\n0.679072 0.754552 0.364076 O\n0.820928 0.254552 0.135924 O\n0.320928 0.245448 0.635924 O\n0.447264 0.950086 0.237617 O\n0.947264 0.549914 0.737617 O\n0.552736 0.049914 0.762383 O\n0.052736 0.450086 0.262383 O\n0.449711 0.537977 0.230345 O\n0.949711 0.962023 0.730345 O\n0.550289 0.462023 0.769655 O\n0.050289 0.037977 0.269655 O\n0.834115 0.646208 0.118737 O\n0.334115 0.853792 0.618737 O\n0.165885 0.353792 0.881263 O\n0.665885 0.146208 0.381263 O\n0.340862 0.637166 0.613227 O\n0.840862 0.862834 0.113227 O\n0.659138 0.362834 0.386773 O\n0.159138 0.137166 0.886773 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-Rb-S",
"density": 2.7498150655465046,
"density_atomic": 0.05749712600033022,
"volume": 3061.0225630927916,
"volume_molar": 10.4738117866368,
"formula_full": "Rb20 Fe12 S24 O120",
"formula_reduced": "Rb5Fe3(SO5)6",
"formula_anonymous": "A3B5C6D30",
"energy": -1091.62109464,
"energy_per_atom": -6.202392583181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -982.10909464,
"band_gap": 0.0101999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0983971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.206000Z",
"spacegroup": 14
},
{
"id": "mp-772559",
"created_at": "2022-09-04T14:48:24.600913Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n5.011755 0.000000 0.000000\n-0.333407 8.648422 0.000000\n-0.018838 -0.155988 13.306189\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.751889 0.912050 0.376575 Na\n0.252791 0.752977 0.999319 Na\n0.746191 0.916353 0.864043 Li\n0.229140 0.729734 0.761758 Li\n0.224238 0.733234 0.488983 Li\n0.223137 0.727648 0.267722 Li\n0.770878 0.267782 0.734949 Li\n0.774571 0.264197 0.512151 Li\n0.772773 0.264364 0.240080 Li\n0.770549 0.265566 0.013199 Li\n0.257675 0.089902 0.131848 Li\n0.258441 0.085070 0.626623 Li\n0.773857 0.646229 0.626654 Mn\n0.772510 0.643350 0.126238 Mn\n0.223154 0.353070 0.874514 Mn\n0.229000 0.351326 0.375486 Mn\n0.712253 0.583495 0.375524 P\n0.707445 0.591155 0.872656 P\n0.287241 0.409009 0.626047 P\n0.286512 0.406600 0.126310 P\n0.726959 0.960439 0.622603 C\n0.731172 0.960945 0.127749 C\n0.265978 0.046739 0.375674 C\n0.279476 0.042902 0.868387 C\n0.347283 0.900123 0.858688 O\n0.278312 0.896278 0.376427 O\n0.977925 0.921317 0.126057 O\n0.974547 0.921322 0.622462 O\n0.539485 0.855542 0.132772 O\n0.536092 0.853795 0.620296 O\n0.782621 0.686332 0.968991 O\n0.828067 0.689082 0.784878 O\n0.824880 0.673595 0.468682 O\n0.819420 0.675666 0.283689 O\n0.396958 0.579324 0.861708 O\n0.399055 0.584194 0.376466 O\n0.195751 0.578974 0.627203 O\n0.192436 0.575395 0.132914 O\n0.808291 0.423518 0.874561 O\n0.796325 0.412822 0.373095 O\n0.600519 0.415796 0.627155 O\n0.599297 0.414262 0.123835 O\n0.178227 0.311966 0.715772 O\n0.183151 0.315981 0.532594 O\n0.188372 0.306945 0.216543 O\n0.174462 0.316921 0.032816 O\n0.468088 0.150809 0.874810 O\n0.482190 0.134335 0.375598 O\n0.030592 0.078976 0.872004 O\n0.037050 0.111487 0.374879 O\n0.668614 0.105919 0.125220 O\n0.664161 0.105190 0.624790 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.7497969043416863,
"density_atomic": 0.09016187830311483,
"volume": 576.7404248742625,
"volume_molar": 6.679253885721182,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.29353201,
"energy_per_atom": -7.313337154038461,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.38553201,
"band_gap": 3.2964,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.668000Z",
"spacegroup": 1
},
{
"id": "mp-754554",
"created_at": "2022-09-04T14:43:21.558220Z",
"structure_string": "Li5 Fe2 P2 C2 O14\n1.0\n6.496388 0.000000 0.000000\n0.000000 5.046979 0.000000\n0.000000 0.702774 8.405320\nLi Fe P C O\n5 2 2 2 14\ndirect\n0.266989 0.249398 0.259570 Li\n0.733011 0.249398 0.259570 Li\n0.764618 0.746248 0.741066 Li\n0.235382 0.746248 0.741066 Li\n0.000000 0.235638 0.910065 Li\n0.000000 0.787941 0.337122 Fe\n0.500000 0.210895 0.663563 Fe\n0.500000 0.736812 0.417692 P\n0.000000 0.286093 0.585152 P\n0.000000 0.698193 0.036909 C\n0.500000 0.284988 0.953726 C\n0.000000 0.941498 0.073508 O\n0.500000 0.328161 0.098972 O\n0.000000 0.507686 0.150991 O\n0.309767 0.837025 0.325192 O\n0.690233 0.837025 0.325192 O\n0.000000 0.186604 0.418190 O\n0.500000 0.422149 0.447431 O\n0.000000 0.594671 0.574291 O\n0.500000 0.838602 0.589898 O\n0.812282 0.177239 0.687823 O\n0.187718 0.177239 0.687823 O\n0.500000 0.481501 0.837072 O\n0.000000 0.638359 0.890434 O\n0.500000 0.049645 0.900752 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7497594548483377,
"density_atomic": 0.09071566809258204,
"volume": 275.58635157143584,
"volume_molar": 6.638479202792135,
"formula_full": "Li5 Fe2 P2 C2 O14",
"formula_reduced": "Li5Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -182.54979332,
"energy_per_atom": -7.3019917327999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.41979332,
"band_gap": 1.0893000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0006612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.922000Z",
"spacegroup": 6
},
{
"id": "mp-677638",
"created_at": "2022-09-04T14:47:11.869550Z",
"structure_string": "Na27 Ca3 Al5 P24 O84\n1.0\n9.382166 0.000000 0.000000\n-3.124300 14.838401 0.000000\n-3.125823 -7.418489 12.853780\nNa Ca Al P O\n27 3 5 24 84\ndirect\n0.352284 0.426670 0.184737 Na\n0.172447 0.289325 0.713195 Na\n0.535740 0.711181 0.421866 Na\n0.106739 0.454397 0.952143 Na\n0.069575 0.241346 0.424141 Na\n0.844781 0.950327 0.497045 Na\n0.349417 0.505606 0.452700 Na\n0.435734 0.805914 0.070667 Na\n0.050740 0.727579 0.955254 Na\n0.903949 0.954893 0.227433 Na\n0.832111 0.182385 0.758758 Na\n0.370567 0.736226 0.805662 Na\n0.675858 0.772978 0.725821 Na\n0.121803 0.578293 0.290832 Na\n0.634711 0.069387 0.263451 Na\n0.365925 0.928942 0.735224 Na\n0.321475 0.228119 0.272041 Na\n0.629939 0.264365 0.193455 Na\n0.172329 0.815044 0.241288 Na\n0.094308 0.046049 0.772367 Na\n0.951571 0.273743 0.046287 Na\n0.564084 0.193736 0.930278 Na\n0.649438 0.497743 0.544146 Na\n0.152467 0.049157 0.504745 Na\n0.927517 0.758874 0.574584 Na\n0.897953 0.545660 0.051038 Na\n0.645074 0.576619 0.817392 Na\n0.886317 0.422721 0.710956 Ca\n0.452934 0.286524 0.577504 Ca\n0.829609 0.709201 0.289369 Ca\n0.000824 0.501572 0.498440 Al\n0.500464 0.998143 0.500038 Al\n0.999724 0.000647 0.999837 Al\n0.500678 0.000654 0.999954 Al\n0.496843 0.499256 0.000832 Al\n0.224454 0.287911 0.922254 P\n0.322405 0.625804 0.157004 P\n0.698224 0.922385 0.634468 P\n0.293430 0.553116 0.847026 P\n0.303347 0.469298 0.626001 P\n0.553484 0.846242 0.293250 P\n0.063760 0.365441 0.288091 P\n0.695069 0.834656 0.975361 P\n0.833756 0.156398 0.530163 P\n0.260258 0.705390 0.552502 P\n0.280240 0.975354 0.140587 P\n0.139710 0.859417 0.834806 P\n0.860709 0.141582 0.165896 P\n0.719127 0.024324 0.858441 P\n0.740741 0.293288 0.446853 P\n0.166405 0.843166 0.469532 P\n0.305118 0.165767 0.024268 P\n0.937555 0.635032 0.711935 P\n0.446607 0.152851 0.705556 P\n0.696479 0.529829 0.373503 P\n0.706698 0.447257 0.153434 P\n0.302408 0.076528 0.364809 P\n0.676658 0.373405 0.843689 P\n0.774526 0.711708 0.076572 P\n0.102106 0.213916 0.815816 O\n0.161368 0.339420 0.009080 O\n0.344188 0.366651 0.912741 O\n0.369765 0.608674 0.248289 O\n0.714662 0.816088 0.602430 O\n0.355890 0.554306 0.060178 O\n0.244442 0.358903 0.608292 O\n0.438958 0.533793 0.892150 O\n0.142819 0.463053 0.807998 O\n0.153670 0.619867 0.123527 O\n0.666007 0.808448 0.345181 O\n0.177870 0.329920 0.339806 O\n0.466916 0.491505 0.619154 O\n0.569311 0.913194 0.546468 O\n0.424663 0.743603 0.188045 O\n0.847718 0.009428 0.669812 O\n0.318510 0.554647 0.742861 O\n0.283732 0.659584 0.911640 O\n0.197981 0.492696 0.554050 O\n0.679419 0.780059 0.047803 O\n0.454217 0.892981 0.358482 O\n0.628122 0.912149 0.252456 O\n0.111556 0.397238 0.213619 O\n0.646648 0.749386 0.863265 O\n0.022451 0.453217 0.366820 O\n0.704830 0.061400 0.507655 O\n0.971409 0.125448 0.505476 O\n0.216591 0.863350 0.113819 O\n0.862372 0.908929 0.026598 O\n0.100475 0.732042 0.780339 O\n0.574182 0.889498 0.993740 O\n0.094696 0.642375 0.535674 O\n0.316498 0.652824 0.462406 O\n0.374533 0.748020 0.660177 O\n0.878123 0.250438 0.638827 O\n0.368447 0.048028 0.267810 O\n0.896782 0.113529 0.250407 O\n0.419551 0.993776 0.104231 O\n0.762358 0.187758 0.444320 O\n0.315259 0.895643 0.889881 O\n0.046890 0.882327 0.909275 O\n0.835359 0.973439 0.882678 O\n0.164206 0.026638 0.117622 O\n0.952922 0.117260 0.091027 O\n0.684638 0.103928 0.110560 O\n0.235666 0.811979 0.554865 O\n0.580587 0.006166 0.895933 O\n0.103188 0.886339 0.749661 O\n0.631273 0.952556 0.732611 O\n0.114145 0.751365 0.358857 O\n0.623282 0.253161 0.341576 O\n0.683493 0.345915 0.539753 O\n0.905281 0.358969 0.467911 O\n0.425542 0.110146 0.006146 O\n0.898515 0.267305 0.220135 O\n0.138117 0.090699 0.973469 O\n0.782905 0.136881 0.886583 O\n0.026146 0.873897 0.492111 O\n0.294689 0.939467 0.492826 O\n0.975433 0.543476 0.633981 O\n0.353802 0.250114 0.136792 O\n0.887774 0.599206 0.784780 O\n0.371375 0.088420 0.747140 O\n0.547961 0.108518 0.641659 O\n0.321219 0.219801 0.952373 O\n0.802738 0.507498 0.446895 O\n0.716826 0.341147 0.088017 O\n0.681491 0.444246 0.256558 O\n0.152118 0.991178 0.330163 O\n0.575487 0.257168 0.812185 O\n0.431812 0.090040 0.456171 O\n0.535045 0.504815 0.380951 O\n0.821893 0.669595 0.661158 O\n0.340102 0.192813 0.652274 O\n0.847247 0.381697 0.872025 O\n0.852617 0.540294 0.192319 O\n0.560700 0.466203 0.107833 O\n0.760557 0.638884 0.389321 O\n0.644330 0.447083 0.938499 O\n0.288589 0.185199 0.400432 O\n0.634039 0.389634 0.749106 O\n0.658147 0.633598 0.089370 O\n0.838679 0.660792 0.990725 O\n0.896982 0.784940 0.184871 O\n",
"nsites": 143,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Al",
"P",
"O"
],
"chemical_system": "Al-Ca-Na-O-P",
"density": 2.749709644356319,
"density_atomic": 0.07991254441765078,
"volume": 1789.4562242022007,
"volume_molar": 7.535914172030609,
"formula_full": "Na27 Ca3 Al5 P24 O84",
"formula_reduced": "Na27Ca3Al5(P2O7)12",
"formula_anonymous": "A3B5C24D27E84",
"energy": -1005.77760153,
"energy_per_atom": -7.033409800909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -948.06960153,
"band_gap": 4.7813,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.707000Z",
"spacegroup": 1
},
{
"id": "mp-1101531",
"created_at": "2022-09-04T14:42:16.240452Z",
"structure_string": "Li18 Co6 P16 O58\n1.0\n4.901702 8.525030 0.000000\n-4.901702 8.525030 0.000000\n0.000000 0.037736 13.744336\nLi Co P O\n18 6 16 58\ndirect\n0.100575 0.238430 0.937060 Li\n0.238430 0.100575 0.437060 Li\n0.094209 0.675728 0.435042 Li\n0.334754 0.332753 0.619704 Li\n0.332753 0.334754 0.119704 Li\n0.001416 0.025877 0.500877 Li\n0.236920 0.663605 0.936294 Li\n0.675728 0.094209 0.935042 Li\n0.327672 0.769420 0.564279 Li\n0.663605 0.236920 0.436294 Li\n0.339216 0.900537 0.064021 Li\n0.769420 0.327672 0.064279 Li\n0.667977 0.665394 0.380275 Li\n0.665394 0.667977 0.880275 Li\n0.900537 0.339216 0.564021 Li\n0.764455 0.902319 0.562795 Li\n0.902319 0.764455 0.062795 Li\n0.025877 0.001416 0.000877 Li\n0.000581 0.436607 0.749828 Co\n0.438058 0.561271 0.748753 Co\n0.561271 0.438059 0.248753 Co\n0.436607 0.000581 0.249828 Co\n0.563672 0.998717 0.750864 Co\n0.998717 0.563672 0.250864 Co\n0.092705 0.225187 0.156721 P\n0.225187 0.092705 0.656721 P\n0.091419 0.679276 0.654419 P\n0.331453 0.333996 0.373171 P\n0.333996 0.331453 0.873171 P\n0.224083 0.686289 0.156101 P\n0.316746 0.776206 0.344469 P\n0.679276 0.091419 0.154419 P\n0.316183 0.908759 0.844322 P\n0.686289 0.224083 0.656101 P\n0.776206 0.316746 0.844469 P\n0.666410 0.665967 0.626690 P\n0.665967 0.666410 0.126690 P\n0.908759 0.316183 0.344322 P\n0.769433 0.910522 0.344295 P\n0.910522 0.769433 0.844295 P\n0.003393 0.212087 0.251393 O\n0.002803 0.225609 0.434216 O\n0.075210 0.254132 0.654625 O\n0.225609 0.002803 0.934216 O\n0.254132 0.075210 0.154625 O\n0.110363 0.371385 0.167143 O\n0.188906 0.324635 0.832631 O\n0.113081 0.513103 0.665404 O\n0.006977 0.761062 0.932833 O\n0.000708 0.781258 0.749392 O\n0.074865 0.674858 0.156788 O\n0.324635 0.188906 0.332631 O\n0.371385 0.110363 0.667143 O\n0.183160 0.488762 0.337191 O\n0.326325 0.335143 0.983180 O\n0.335142 0.326325 0.483180 O\n0.331175 0.483029 0.834616 O\n0.513103 0.113081 0.165404 O\n0.488762 0.183160 0.837191 O\n0.252395 0.667645 0.652686 O\n0.215127 0.788814 0.249504 O\n0.224038 0.774240 0.432985 O\n0.226985 0.777625 0.066473 O\n0.370148 0.520632 0.165207 O\n0.483029 0.331175 0.334616 O\n0.520632 0.370148 0.665207 O\n0.326885 0.748517 0.843733 O\n0.674858 0.074865 0.656788 O\n0.212087 0.003393 0.751393 O\n0.227680 0.998348 0.567944 O\n0.761062 0.006977 0.432833 O\n0.328630 0.925430 0.345920 O\n0.667645 0.252395 0.152686 O\n0.481216 0.628755 0.334228 O\n0.511867 0.673179 0.663387 O\n0.628755 0.481216 0.834228 O\n0.774240 0.224038 0.932985 O\n0.777625 0.226985 0.566473 O\n0.788814 0.215127 0.749504 O\n0.748517 0.326885 0.343733 O\n0.513098 0.812316 0.166924 O\n0.480772 0.889719 0.834411 O\n0.673179 0.511867 0.163387 O\n0.671825 0.662954 0.516688 O\n0.662954 0.671825 0.016688 O\n0.812316 0.513098 0.666924 O\n0.625003 0.888971 0.334069 O\n0.670062 0.814060 0.664969 O\n0.925430 0.328630 0.845920 O\n0.998348 0.227680 0.067944 O\n0.889719 0.480772 0.334411 O\n0.814060 0.670062 0.164969 O\n0.888971 0.625003 0.834069 O\n0.749256 0.919078 0.846033 O\n0.768924 0.994970 0.066021 O\n0.781258 0.000708 0.249392 O\n0.919078 0.749256 0.346033 O\n0.994970 0.768924 0.566021 O\n",
"nsites": 98,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 2.7496782703075398,
"density_atomic": 0.0853158055625095,
"volume": 1148.6734416191732,
"volume_molar": 7.058646074188065,
"formula_full": "Li18 Co6 P16 O58",
"formula_reduced": "Li9Co3P8O29",
"formula_anonymous": "A3B8C9D29",
"energy": -693.59190861,
"energy_per_atom": -7.077468455204082,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.91790861,
"band_gap": 1.5756,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.343000Z",
"spacegroup": 9
},
{
"id": "mp-989504",
"created_at": "2022-09-04T14:46:33.815464Z",
"structure_string": "Na2 Li1 N1 F6\n1.0\n0.000000 3.794373 3.794373\n3.794373 0.000000 3.794373\n3.794373 3.794373 0.000000\nNa Li N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 N\n0.238884 0.761116 0.761116 F\n0.238884 0.761116 0.238884 F\n0.761116 0.238884 0.761116 F\n0.761116 0.761116 0.238884 F\n0.238884 0.238884 0.761116 F\n0.761116 0.238884 0.238884 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Li",
"N",
"F"
],
"chemical_system": "F-Li-N-Na",
"density": 2.7496663219395487,
"density_atomic": 0.09152715022123684,
"volume": 109.25719828300437,
"volume_molar": 6.579622271034826,
"formula_full": "Na2 Li1 N1 F6",
"formula_reduced": "Na2LiNF6",
"formula_anonymous": "ABC2D6",
"energy": -42.52466041,
"energy_per_atom": -4.252466041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.75266041,
"band_gap": 2.4767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.301000Z",
"spacegroup": 225
},
{
"id": "mp-818685",
"created_at": "2022-09-04T14:43:00.034982Z",
"structure_string": "Cr8 Fe4 N4 O32\n1.0\n5.587025 0.000000 0.000000\n0.000000 8.827124 0.000000\n0.000000 0.000000 14.784753\nCr Fe N O\n8 4 4 32\ndirect\n0.750000 0.257885 0.840251 Cr\n0.750000 0.242115 0.340251 Cr\n0.250000 0.742115 0.159749 Cr\n0.250000 0.757885 0.659749 Cr\n0.750000 0.816536 0.934398 Cr\n0.750000 0.683464 0.434398 Cr\n0.250000 0.183464 0.065602 Cr\n0.250000 0.316536 0.565602 Cr\n0.250000 0.004564 0.842874 Fe\n0.250000 0.495436 0.342874 Fe\n0.750000 0.995436 0.157126 Fe\n0.750000 0.504564 0.657126 Fe\n0.250000 0.531892 0.873727 N\n0.250000 0.968108 0.373727 N\n0.750000 0.468108 0.126273 N\n0.750000 0.031892 0.626273 N\n0.750000 0.639943 0.962018 O\n0.750000 0.860057 0.462018 O\n0.250000 0.360057 0.037982 O\n0.250000 0.139943 0.537982 O\n0.250000 0.786232 0.552837 O\n0.250000 0.713768 0.052837 O\n0.750000 0.213768 0.447163 O\n0.750000 0.286232 0.947163 O\n0.250000 0.072380 0.973907 O\n0.250000 0.427620 0.473907 O\n0.750000 0.927620 0.026093 O\n0.750000 0.572380 0.526093 O\n0.250000 0.925628 0.714527 O\n0.250000 0.574372 0.214527 O\n0.750000 0.074372 0.285473 O\n0.750000 0.425628 0.785473 O\n0.995391 0.155057 0.812031 O\n0.504609 0.344943 0.312031 O\n0.495391 0.844943 0.187969 O\n0.004609 0.655057 0.687969 O\n0.004609 0.844943 0.187969 O\n0.495391 0.655057 0.687969 O\n0.504609 0.155057 0.812031 O\n0.995391 0.344943 0.312031 O\n0.005452 0.353074 0.629763 O\n0.494548 0.146926 0.129763 O\n0.505452 0.646926 0.370237 O\n0.994548 0.853074 0.870237 O\n0.994548 0.646926 0.370237 O\n0.505452 0.853074 0.870237 O\n0.494548 0.353074 0.629763 O\n0.005452 0.146926 0.129763 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"N",
"O"
],
"chemical_system": "Cr-Fe-N-O",
"density": 2.7496072895903443,
"density_atomic": 0.06583052548867556,
"volume": 729.1450226727593,
"volume_molar": 9.147945752059892,
"formula_full": "Cr8 Fe4 N4 O32",
"formula_reduced": "Cr2FeNO8",
"formula_anonymous": "ABC2D8",
"energy": -345.96659835,
"energy_per_atom": -7.207637465625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.96659835,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.2691526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.530000Z",
"spacegroup": 62
},
{
"id": "mp-724325",
"created_at": "2022-09-04T14:40:23.332742Z",
"structure_string": "Fe4 P12 O36\n1.0\n9.450701 0.000000 0.000000\n-3.002208 8.967417 0.000000\n-3.230710 -3.634896 8.345084\nFe P O\n4 12 36\ndirect\n0.694606 0.892919 0.793682 Fe\n0.224128 0.740999 0.272574 Fe\n0.305394 0.107081 0.206318 Fe\n0.775872 0.259001 0.727426 Fe\n0.799711 0.067193 0.169702 P\n0.432355 0.296189 0.591476 P\n0.567645 0.703811 0.408524 P\n0.093097 0.184033 0.921190 P\n0.841090 0.491778 0.098443 P\n0.158910 0.508222 0.901557 P\n0.666305 0.431923 0.306346 P\n0.906903 0.815967 0.078810 P\n0.200289 0.932807 0.830298 P\n0.333695 0.568077 0.693654 P\n0.608804 0.002351 0.351010 P\n0.391196 0.997649 0.648990 P\n0.139823 0.172010 0.082116 O\n0.813174 0.481830 0.454314 O\n0.365928 0.983581 0.798284 O\n0.860177 0.827990 0.917884 O\n0.425006 0.965461 0.309541 O\n0.724236 0.037635 0.993487 O\n0.674739 0.762815 0.585845 O\n0.838680 0.909944 0.179536 O\n0.186826 0.518170 0.545686 O\n0.984668 0.426999 0.765339 O\n0.275764 0.962365 0.006513 O\n0.382714 0.653267 0.352757 O\n0.736387 0.142605 0.506329 O\n0.574994 0.034539 0.690459 O\n0.094127 0.873697 0.181644 O\n0.634072 0.016419 0.201716 O\n0.509966 0.272736 0.238765 O\n0.015332 0.573001 0.234661 O\n0.325261 0.237185 0.414155 O\n0.806294 0.360932 0.949057 O\n0.802195 0.632975 0.050079 O\n0.617286 0.346733 0.647243 O\n0.161320 0.090056 0.820464 O\n0.363676 0.155411 0.649544 O\n0.193706 0.639068 0.050943 O\n0.937407 0.221396 0.292576 O\n0.299814 0.579631 0.852157 O\n0.062593 0.778604 0.707424 O\n0.593039 0.568317 0.302443 O\n0.490034 0.727264 0.761235 O\n0.700186 0.420369 0.147843 O\n0.197805 0.367025 0.949921 O\n0.905873 0.126303 0.818356 O\n0.263613 0.857395 0.493671 O\n0.406961 0.431683 0.697557 O\n0.636324 0.844589 0.350456 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.7495399875466595,
"density_atomic": 0.07352605117737548,
"volume": 707.2323233374022,
"volume_molar": 8.190485771460903,
"formula_full": "Fe4 P12 O36",
"formula_reduced": "Fe(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -402.4984990100001,
"energy_per_atom": -7.740355750192309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.74249901,
"band_gap": 0.5290000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9991374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.644000Z",
"spacegroup": 2
},
{
"id": "mp-18096",
"created_at": "2022-09-04T14:48:11.845170Z",
"structure_string": "Na4 Co2 Si8 O20\n1.0\n7.015885 0.000000 0.000000\n-3.307786 7.146528 0.000000\n-2.097165 -3.268109 9.088166\nNa Co Si O\n4 2 8 20\ndirect\n0.656285 0.768005 0.984054 Na\n0.738185 0.275253 0.421463 Na\n0.261815 0.724747 0.578537 Na\n0.343715 0.231995 0.015946 Na\n0.754996 0.692374 0.581209 Co\n0.245004 0.307626 0.418791 Co\n0.090252 0.712550 0.862077 Si\n0.909748 0.287450 0.137923 Si\n0.234619 0.927722 0.197866 Si\n0.765381 0.072278 0.802134 Si\n0.387693 0.628169 0.258624 Si\n0.189610 0.380910 0.751974 Si\n0.810390 0.619090 0.248026 Si\n0.612307 0.371831 0.741376 Si\n0.981295 0.791889 0.197558 O\n0.018705 0.208111 0.802442 O\n0.848382 0.553128 0.867457 O\n0.151618 0.446872 0.132543 O\n0.574018 0.621827 0.182341 O\n0.425982 0.378173 0.817659 O\n0.246669 0.602075 0.859692 O\n0.753331 0.397925 0.140308 O\n0.886001 0.645182 0.418354 O\n0.113999 0.354818 0.581646 O\n0.426612 0.597954 0.416013 O\n0.573388 0.402046 0.583987 O\n0.063733 0.790938 0.727205 O\n0.936267 0.209062 0.272795 O\n0.785383 0.103863 0.977816 O\n0.214617 0.896137 0.022184 O\n0.604860 0.157750 0.730460 O\n0.395140 0.842250 0.269540 O\n0.344661 0.160847 0.280544 O\n0.655339 0.839153 0.719456 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Na",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Na-O-Si",
"density": 2.7494958672997902,
"density_atomic": 0.07461482154852757,
"volume": 455.67354172236776,
"volume_molar": 8.070971202528915,
"formula_full": "Na4 Co2 Si8 O20",
"formula_reduced": "Na2Co(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -258.58815367,
"energy_per_atom": -7.605533931470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.57215367,
"band_gap": 3.0632000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0004928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.111000Z",
"spacegroup": 2
},
{
"id": "mp-850803",
"created_at": "2022-09-04T14:42:04.133431Z",
"structure_string": "Na12 Cr4 B8 S2 O32\n1.0\n0.000000 7.021795 7.021795\n7.021795 0.000000 7.021795\n7.021795 7.021795 0.000000\nNa Cr B S O\n12 4 8 2 32\ndirect\n0.968667 0.968667 0.531333 Na\n0.718667 0.281333 0.281333 Na\n0.968667 0.531333 0.968667 Na\n0.531333 0.968667 0.531333 Na\n0.281333 0.718667 0.718667 Na\n0.718667 0.718667 0.281333 Na\n0.968667 0.531333 0.531333 Na\n0.531333 0.531333 0.968667 Na\n0.281333 0.718667 0.281333 Na\n0.718667 0.281333 0.718667 Na\n0.531333 0.968667 0.968667 Na\n0.281333 0.281333 0.718667 Na\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.336887 0.989338 0.336887 B\n0.336887 0.336887 0.989338 B\n0.989338 0.336887 0.336887 B\n0.336887 0.336887 0.336887 B\n0.913113 0.913113 0.913113 B\n0.260662 0.913113 0.913113 B\n0.913113 0.913113 0.260662 B\n0.913113 0.260662 0.913113 B\n0.750000 0.750000 0.750000 S\n0.500000 0.500000 0.500000 S\n0.945877 0.028991 0.266865 O\n0.758267 0.266865 0.028991 O\n0.221009 0.983135 0.304123 O\n0.304123 0.983135 0.491733 O\n0.688418 0.688418 0.688418 O\n0.983135 0.304123 0.221009 O\n0.983135 0.221009 0.491733 O\n0.934746 0.688418 0.688418 O\n0.688418 0.688418 0.934746 O\n0.491733 0.304123 0.983135 O\n0.221009 0.491733 0.983135 O\n0.688418 0.934746 0.688418 O\n0.491733 0.221009 0.304123 O\n0.983135 0.491733 0.304123 O\n0.221009 0.304123 0.491733 O\n0.945877 0.758267 0.028991 O\n0.304123 0.491733 0.221009 O\n0.028991 0.945877 0.758267 O\n0.266865 0.758267 0.945877 O\n0.758267 0.028991 0.945877 O\n0.561582 0.315254 0.561582 O\n0.028991 0.758267 0.266865 O\n0.758267 0.945877 0.266865 O\n0.315254 0.561582 0.561582 O\n0.561582 0.561582 0.315254 O\n0.266865 0.028991 0.758267 O\n0.266865 0.945877 0.028991 O\n0.561582 0.561582 0.561582 O\n0.945877 0.266865 0.758267 O\n0.028991 0.266865 0.945877 O\n0.491733 0.983135 0.221009 O\n0.304123 0.221009 0.983135 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"Cr",
"B",
"S",
"O"
],
"chemical_system": "B-Cr-Na-O-S",
"density": 2.749373443753657,
"density_atomic": 0.08376325768504111,
"volume": 692.4277016312601,
"volume_molar": 7.189477733356431,
"formula_full": "Na12 Cr4 B8 S2 O32",
"formula_reduced": "Na6Cr2B4SO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -412.46656603,
"energy_per_atom": -7.111492517758621,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -382.48656603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0004636,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.751000Z",
"spacegroup": 203
},
{
"id": "mp-1233717",
"created_at": "2022-09-04T14:41:28.979033Z",
"structure_string": "K4 Mg1 V6 O16\n1.0\n5.493586 -0.273352 -0.068713\n-0.425182 8.982898 0.321505\n-0.074850 0.307453 9.118520\nK Mg V O\n4 1 6 16\ndirect\n0.221619 0.614737 0.179948 K\n0.188736 0.775356 0.619758 K\n0.124824 0.248477 0.422397 K\n0.177266 0.311047 0.847768 K\n0.168519 0.017169 0.171827 Mg\n0.640133 0.888477 0.359300 V\n0.639153 0.342614 0.144765 V\n0.608300 0.131281 0.645936 V\n0.698797 0.626280 0.870865 V\n0.619540 0.989334 0.001695 V\n0.657254 0.510250 0.502038 V\n0.962181 0.512021 0.498450 O\n0.926233 0.037715 0.011032 O\n0.554862 0.479001 0.001020 O\n0.508193 0.011591 0.503864 O\n0.001732 0.623006 0.882653 O\n0.911496 0.139756 0.660810 O\n0.966361 0.946359 0.336651 O\n0.941655 0.331120 0.145616 O\n0.594447 0.592196 0.694413 O\n0.555991 0.405213 0.309163 O\n0.469015 0.170933 0.105342 O\n0.448499 0.892437 0.166462 O\n0.480305 0.070625 0.820809 O\n0.610383 0.796135 0.917784 O\n0.518778 0.312348 0.598107 O\n0.539613 0.681666 0.410097 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"K",
"Mg",
"V",
"O"
],
"chemical_system": "K-Mg-O-V",
"density": 2.749369959689526,
"density_atomic": 0.06022078208294527,
"volume": 448.35020513037296,
"volume_molar": 10.000103870629554,
"formula_full": "K4 Mg1 V6 O16",
"formula_reduced": "K4MgV6O16",
"formula_anonymous": "AB4C6D16",
"energy": -205.00929423,
"energy_per_atom": -7.592936823333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.81729423,
"band_gap": 0.7166000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.540000Z",
"spacegroup": 1
}
]
}