{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=40","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=38","results":[{"id":"mp-669360","created_at":"2022-09-04T14:46:13.336898Z","structure_string":"Cd12 I24\n1.0\n2.171422 -3.761013 0.000000\n2.171422 3.761013 0.000000\n0.000000 0.000000 88.553346\nCd I\n12 24\ndirect\n0.000000 0.000000 0.270819 Cd\n0.666667 0.333333 0.520848 Cd\n0.666667 0.333333 0.020836 Cd\n0.000000 0.000000 0.437487 Cd\n0.000000 0.000000 0.104153 Cd\n0.666667 0.333333 0.354183 Cd\n0.666667 0.333333 0.187505 Cd\n0.666667 0.333333 0.937489 Cd\n0.666667 0.333333 0.687510 Cd\n0.666667 0.333333 0.770810 Cd\n0.333333 0.666667 0.854177 Cd\n0.666667 0.333333 0.604145 Cd\n0.000000 0.000000 0.167982 I\n0.333333 0.666667 0.790353 I\n0.666667 0.333333 0.084611 I\n0.333333 0.666667 0.457025 I\n0.333333 0.666667 0.207045 I\n0.333333 0.666667 0.957026 I\n0.000000 0.000000 0.834656 I\n0.000000 0.000000 0.667982 I\n0.666667 0.333333 0.873716 I\n0.000000 0.000000 0.917963 I\n0.000000 0.000000 0.584622 I\n0.333333 0.666667 0.540385 I\n0.333333 0.666667 0.123691 I\n0.333333 0.666667 0.040376 I\n0.000000 0.000000 0.751287 I\n0.333333 0.666667 0.290357 I\n0.000000 0.000000 0.334657 I\n0.333333 0.666667 0.373718 I\n0.666667 0.333333 0.417946 I\n0.333333 0.666667 0.707048 I\n0.000000 0.000000 0.001306 I\n0.666667 0.333333 0.251278 I\n0.333333 0.666667 0.623689 I\n0.000000 0.000000 0.501322 I\n","nsites":36,"nelements":2,"elements":["Cd","I"],"chemical_system":"Cd-I","density":5.045315056493005,"density_atomic":0.024889631181126963,"volume":1446.385434079782,"volume_molar":24.195379659005972,"formula_full":"Cd12 I24","formula_reduced":"CdI2","formula_anonymous":"AB2","energy":-77.80356738,"energy_per_atom":-2.161210205,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-68.70756738,"band_gap":2.3388,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016991,"is_theoretical":false,"updated_at":"2021-11-28T01:37:29.568000Z","spacegroup":156},{"id":"mp-1204734","created_at":"2022-09-04T14:46:13.004870Z","structure_string":"V4 Pb4 Se4 O22\n1.0\n6.994370 0.000000 0.000000\n-0.689493 7.278281 0.000000\n-0.685829 -1.195785 9.969699\nV Pb Se O\n4 4 4 22\ndirect\n0.654900 0.161060 0.449099 V\n0.345100 0.838940 0.550901 V\n0.335876 0.942508 0.247304 V\n0.664124 0.057492 0.752696 V\n0.821269 0.853833 0.106884 Pb\n0.178731 0.146167 0.893116 Pb\n0.135883 0.452326 0.249671 Pb\n0.864117 0.547674 0.750329 Pb\n0.668388 0.338551 0.045865 Se\n0.331612 0.661449 0.954135 Se\n0.658740 0.596791 0.399180 Se\n0.341260 0.403209 0.600820 Se\n0.882784 0.248510 0.077058 O\n0.117216 0.751490 0.922942 O\n0.733307 0.529160 0.961561 O\n0.266693 0.470840 0.038439 O\n0.549351 0.180217 0.910513 O\n0.450649 0.819783 0.089487 O\n0.445933 0.700450 0.369440 O\n0.554067 0.299550 0.630560 O\n0.768150 0.604557 0.253275 O\n0.231850 0.395443 0.746725 O\n0.536748 0.370111 0.373987 O\n0.463252 0.629889 0.626013 O\n0.876876 0.265917 0.469374 O\n0.123124 0.734083 0.530626 O\n0.632947 0.024526 0.291423 O\n0.367053 0.975474 0.708577 O\n0.133268 0.783492 0.226004 O\n0.866732 0.216508 0.773996 O\n0.260375 0.123259 0.176319 O\n0.739625 0.876741 0.823681 O\n0.336820 0.024215 0.432529 O\n0.663180 0.975785 0.567471 O\n","nsites":34,"nelements":4,"elements":["V","Pb","Se","O"],"chemical_system":"O-Pb-Se-V","density":5.563382074529332,"density_atomic":0.06699146096395221,"volume":507.5273700672872,"volume_molar":8.989415476758278,"formula_full":"V4 Pb4 Se4 O22","formula_reduced":"V2Pb2Se2O11","formula_anonymous":"A2B2C2D11","energy":-235.74444105,"energy_per_atom":-6.933660030882353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-213.83044105,"band_gap":2.5026,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0029186,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.998000Z","spacegroup":2},{"id":"mp-772150","created_at":"2022-09-04T14:46:13.982204Z","structure_string":"Li4 Ti26 O44\n1.0\n5.046488 -5.789175 0.000000\n5.046488 5.789175 0.000000\n0.000000 0.000000 14.056681\nLi Ti O\n4 26 44\ndirect\n0.665889 0.665889 0.912819 Li\n0.165889 0.165889 0.587181 Li\n0.834111 0.834111 0.412819 Li\n0.334111 0.334111 0.087181 Li\n0.056525 0.798892 0.177648 Ti\n0.201108 0.943475 0.822352 Ti\n0.238382 0.761618 0.500000 Ti\n0.074022 0.567394 0.651411 Ti\n0.432606 0.925978 0.348589 Ti\n0.067394 0.574022 0.848589 Ti\n0.425978 0.932606 0.151411 Ti\n0.261618 0.738382 0.000000 Ti\n0.298892 0.556525 0.322352 Ti\n0.443475 0.701108 0.677648 Ti\n0.000000 0.000000 0.000000 Ti\n0.337536 0.337536 0.838645 Ti\n0.837536 0.837536 0.661355 Ti\n0.500000 0.500000 0.500000 Ti\n0.662464 0.662464 0.161355 Ti\n0.162464 0.162464 0.338645 Ti\n0.701108 0.443475 0.677648 Ti\n0.556525 0.298892 0.322352 Ti\n0.738382 0.261618 0.000000 Ti\n0.574022 0.067394 0.848589 Ti\n0.932606 0.425978 0.151411 Ti\n0.925978 0.432606 0.348589 Ti\n0.567394 0.074022 0.651411 Ti\n0.761618 0.238382 0.500000 Ti\n0.943475 0.201108 0.822352 Ti\n0.798892 0.056525 0.177648 Ti\n0.025066 0.782104 0.578668 O\n0.217896 0.974934 0.421331 O\n0.037057 0.788717 0.919680 O\n0.211283 0.962943 0.080320 O\n0.101784 0.599075 0.090687 O\n0.400925 0.898216 0.909313 O\n0.224808 0.724808 0.750000 O\n0.275192 0.775192 0.250000 O\n0.099075 0.601784 0.409313 O\n0.398216 0.900925 0.590687 O\n0.118099 0.375835 0.754323 O\n0.124165 0.381901 0.254323 O\n0.618099 0.875835 0.745677 O\n0.624165 0.881901 0.245677 O\n0.288717 0.537057 0.580320 O\n0.462943 0.711283 0.419680 O\n0.282104 0.525066 0.921331 O\n0.474934 0.717896 0.078669 O\n0.155502 0.155502 0.904394 O\n0.496550 0.496550 0.755045 O\n0.996550 0.996550 0.744955 O\n0.655502 0.655502 0.595606 O\n0.344498 0.344498 0.404394 O\n0.503450 0.503450 0.244955 O\n0.844498 0.844498 0.095606 O\n0.003450 0.003450 0.255045 O\n0.525066 0.282104 0.921331 O\n0.717896 0.474934 0.078669 O\n0.537057 0.288717 0.580320 O\n0.711283 0.462943 0.419680 O\n0.875835 0.618099 0.745677 O\n0.881901 0.624165 0.245677 O\n0.375835 0.118099 0.754323 O\n0.381901 0.124165 0.254323 O\n0.900925 0.398216 0.590687 O\n0.601784 0.099075 0.409313 O\n0.724808 0.224808 0.750000 O\n0.775192 0.275192 0.250000 O\n0.898216 0.400925 0.909313 O\n0.599075 0.101784 0.090687 O\n0.788717 0.037057 0.919680 O\n0.962943 0.211283 0.080320 O\n0.782104 0.025066 0.578668 O\n0.974934 0.217896 0.421331 O\n","nsites":74,"nelements":3,"elements":["Li","Ti","O"],"chemical_system":"Li-O-Ti","density":3.9955703113609946,"density_atomic":0.090097556345054,"volume":821.3319317629008,"volume_molar":6.684022302376897,"formula_full":"Li4 Ti26 O44","formula_reduced":"Li2Ti13O22","formula_anonymous":"A2B13C22","energy":-670.30467345,"energy_per_atom":-9.058171262837838,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-640.07667345,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0021017,"is_theoretical":true,"updated_at":"2021-11-28T01:37:28.814000Z","spacegroup":64},{"id":"mp-1101823","created_at":"2022-09-04T14:46:14.109138Z","structure_string":"Cd1 N4 O6\n1.0\n6.019405 0.000000 0.000000\n0.000000 6.019405 0.000000\n0.000000 0.000000 6.019405\nCd N O\n1 4 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.000000 0.298660 O\n0.500000 0.000000 0.701340 O\n0.298660 0.500000 0.000000 O\n0.701340 0.500000 0.000000 O\n0.000000 0.298660 0.500000 O\n0.000000 0.701340 0.500000 O\n","nsites":11,"nelements":3,"elements":["Cd","N","O"],"chemical_system":"Cd-N-O","density":2.0132885627181167,"density_atomic":0.050434996045572535,"volume":218.10252527948083,"volume_molar":11.940400975859017,"formula_full":"Cd1 N4 O6","formula_reduced":"Cd(N2O3)2","formula_anonymous":"AB4C6","energy":-57.52762412,"energy_per_atom":-5.229784010909091,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.40562412,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.012761,"is_theoretical":false,"updated_at":"2021-11-28T01:37:32.105000Z","spacegroup":200},{"id":"mp-1176262","created_at":"2022-09-04T14:46:14.229388Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n5.034561 0.000000 0.000000\n0.303418 5.881703 0.000000\n0.721449 1.091626 9.608807\nLi Mn Co O\n9 2 5 16\ndirect\n0.621790 0.934643 0.252411 Li\n0.388525 0.567690 0.741315 Li\n0.125117 0.181861 0.254419 Li\n0.105090 0.681648 0.260282 Li\n0.873179 0.318715 0.748144 Li\n0.630349 0.438004 0.253846 Li\n0.381170 0.069664 0.744243 Li\n0.874653 0.806918 0.745827 Li\n0.748731 0.624511 0.499586 Li\n0.999183 0.003288 0.999828 Mn\n0.499545 0.746422 0.000360 Mn\n0.499959 0.251307 0.998880 Co\n0.256097 0.871022 0.501087 Co\n0.000393 0.498318 0.000831 Co\n0.750404 0.125305 0.500603 Co\n0.244464 0.379934 0.498694 Co\n0.796127 0.210020 0.117331 O\n0.543394 0.851595 0.611396 O\n0.299611 0.449039 0.114859 O\n0.304782 0.956398 0.117184 O\n0.097991 0.603440 0.606933 O\n0.801332 0.700376 0.120271 O\n0.554402 0.336698 0.608672 O\n0.084624 0.109404 0.607948 O\n0.402399 0.647485 0.391710 O\n0.201099 0.300061 0.884591 O\n0.945541 0.914731 0.391329 O\n0.958003 0.397310 0.388612 O\n0.697913 0.049374 0.880476 O\n0.416289 0.141143 0.392949 O\n0.193742 0.792285 0.883401 O\n0.704101 0.541392 0.881980 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.219433109247827,"density_atomic":0.11246459145728467,"volume":284.53399941575356,"volume_molar":5.354699360898206,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-207.62795007,"energy_per_atom":-6.4883734396875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.10995007,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.0023121,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.028000Z","spacegroup":1},{"id":"mp-675073","created_at":"2022-09-04T14:47:12.388526Z","structure_string":"Na8 Pt2 O8\n1.0\n2.270149 5.370919 0.000000\n-2.270149 5.370919 0.000000\n0.000000 0.320184 9.965269\nNa Pt O\n8 2 8\ndirect\n0.372327 0.372327 0.955881 Na\n0.627673 0.627673 0.044119 Na\n0.257836 0.257836 0.273318 Na\n0.927489 0.927489 0.177296 Na\n0.853433 0.853433 0.452634 Na\n0.146567 0.146567 0.547366 Na\n0.072511 0.072511 0.822704 Na\n0.742164 0.742164 0.726682 Na\n0.548103 0.548103 0.345069 Pt\n0.451897 0.451897 0.654931 Pt\n0.456481 0.456481 0.163737 O\n0.055795 0.055795 0.341862 O\n0.718309 0.718309 0.244723 O\n0.618224 0.618224 0.535639 O\n0.381776 0.381776 0.464361 O\n0.281691 0.281691 0.755277 O\n0.944205 0.944205 0.658138 O\n0.543519 0.543519 0.836263 O\n","nsites":18,"nelements":3,"elements":["Na","Pt","O"],"chemical_system":"Na-O-Pt","density":4.797495202234834,"density_atomic":0.07407139390587418,"volume":243.00879260991636,"volume_molar":8.130184194525354,"formula_full":"Na8 Pt2 O8","formula_reduced":"Na4PtO4","formula_anonymous":"AB4C4","energy":-86.91152057,"energy_per_atom":-4.828417809444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.41552057,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0545447,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.779000Z","spacegroup":12},{"id":"mp-1018147","created_at":"2022-09-04T14:47:12.453412Z","structure_string":"Eu2 Pd2\n1.0\n2.067773 -5.647506 0.000000\n2.067773 5.647506 0.000000\n0.000000 0.000000 4.546752\nEu Pd\n2 2\ndirect\n0.862046 0.137954 0.750000 Eu\n0.137954 0.862046 0.250000 Eu\n0.577110 0.422890 0.750000 Pd\n0.422890 0.577110 0.250000 Pd\n","nsites":4,"nelements":2,"elements":["Eu","Pd"],"chemical_system":"Eu-Pd","density":8.080791233275505,"density_atomic":0.03766770564413911,"volume":106.19176112794058,"volume_molar":15.987543326618864,"formula_full":"Eu2 Pd2","formula_reduced":"EuPd","formula_anonymous":"AB","energy":-33.80300083,"energy_per_atom":-8.4507502075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.80300083,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9980597,"is_theoretical":false,"updated_at":"2021-11-28T01:37:57.804000Z","spacegroup":63},{"id":"mp-24577","created_at":"2022-09-04T14:47:12.478119Z","structure_string":"Ni4 Sn4 H48 O24 F24\n1.0\n6.549860 -0.017418 -0.712923\n-0.823237 6.472437 12.464266\n1.590611 -13.005922 1.429070\nNi Sn H O F\n4 4 48 24 24\ndirect\n0.500128 0.250417 0.375186 Ni\n0.499844 0.749588 0.624717 Ni\n0.500113 0.249739 0.874819 Ni\n0.499974 0.750266 0.125288 Ni\n0.000004 0.999999 0.499999 Sn\n0.000041 0.500014 0.749891 Sn\n0.000006 0.999999 0.000002 Sn\n0.999964 0.499993 0.250115 Sn\n0.681731 0.275182 0.188434 H\n0.681654 0.775191 0.438591 H\n0.681822 0.275143 0.688620 H\n0.681822 0.775161 0.938493 H\n0.898285 0.340892 0.395306 H\n0.897888 0.840781 0.645211 H\n0.897984 0.340876 0.895250 H\n0.898220 0.840908 0.145298 H\n0.550376 0.449241 0.383608 H\n0.550411 0.948866 0.633742 H\n0.550365 0.448900 0.883709 H\n0.550304 0.949247 0.133600 H\n0.318358 0.224826 0.561427 H\n0.318278 0.724835 0.811584 H\n0.318185 0.224843 0.061514 H\n0.318187 0.724863 0.311388 H\n0.102060 0.159206 0.354791 H\n0.101658 0.659094 0.604696 H\n0.101791 0.159097 0.854705 H\n0.102030 0.659133 0.104753 H\n0.449599 0.051110 0.366264 H\n0.449633 0.550733 0.616398 H\n0.449706 0.050753 0.866407 H\n0.449646 0.551103 0.116295 H\n0.666746 0.157424 0.175920 H\n0.667108 0.657300 0.425470 H\n0.667370 0.157233 0.675483 H\n0.666915 0.657414 0.926012 H\n0.806054 0.333520 0.509490 H\n0.805477 0.833375 0.759280 H\n0.805625 0.333488 0.009347 H\n0.806046 0.833581 0.259477 H\n0.332928 0.342693 0.574514 H\n0.333289 0.842569 0.824063 H\n0.333099 0.342594 0.073987 H\n0.332649 0.842775 0.324516 H\n0.194442 0.166603 0.240691 H\n0.193862 0.666457 0.490481 H\n0.193963 0.166425 0.740532 H\n0.194385 0.666521 0.990663 H\n0.685209 0.097126 0.381945 H\n0.685270 0.597031 0.632085 H\n0.685378 0.096913 0.882102 H\n0.685275 0.597211 0.132012 H\n0.314723 0.403001 0.367927 H\n0.314784 0.902906 0.618068 H\n0.314744 0.402790 0.867993 H\n0.314644 0.903085 0.117906 H\n0.794277 0.302460 0.430002 O\n0.794032 0.802177 0.679783 O\n0.794234 0.302247 0.929848 O\n0.794211 0.802485 0.179998 O\n0.604731 0.221438 0.213683 O\n0.604668 0.721174 0.463407 O\n0.604745 0.221074 0.713341 O\n0.604687 0.721382 0.963671 O\n0.395309 0.278808 0.536547 O\n0.395243 0.778544 0.786271 O\n0.395321 0.278623 0.036340 O\n0.395269 0.778932 0.286671 O\n0.205867 0.197811 0.320192 O\n0.205610 0.697531 0.569973 O\n0.205818 0.197518 0.820011 O\n0.205793 0.697761 0.070163 O\n0.557344 0.103141 0.353871 O\n0.557462 0.602558 0.603589 O\n0.557642 0.102557 0.853619 O\n0.557356 0.603186 0.103969 O\n0.442519 0.397418 0.396390 O\n0.442642 0.896835 0.646106 O\n0.442667 0.396809 0.896030 O\n0.442379 0.897440 0.146389 O\n0.834413 0.374525 0.651634 F\n0.834169 0.874535 0.901752 F\n0.834211 0.374477 0.151983 F\n0.834117 0.874535 0.401929 F\n0.070875 0.417102 0.334127 F\n0.071120 0.917073 0.584003 F\n0.070976 0.417101 0.833877 F\n0.071156 0.917160 0.083953 F\n0.749076 0.035503 0.100791 F\n0.748968 0.535484 0.350792 F\n0.749112 0.035434 0.600714 F\n0.749068 0.535558 0.850517 F\n0.165844 0.125466 0.098258 F\n0.165601 0.625483 0.348377 F\n0.165879 0.125455 0.598068 F\n0.165777 0.625528 0.848026 F\n0.928898 0.082928 0.415996 F\n0.929144 0.582911 0.665873 F\n0.928858 0.082844 0.916060 F\n0.929034 0.582907 0.166134 F\n0.251043 0.464530 0.649219 F\n0.250943 0.964507 0.899216 F\n0.250943 0.464452 0.149490 F\n0.250896 0.964561 0.399281 F\n","nsites":104,"nelements":5,"elements":["Ni","Sn","H","O","F"],"chemical_system":"F-H-Ni-O-Sn","density":2.3655210490222176,"density_atomic":0.09271500963027135,"volume":1121.7169734947006,"volume_molar":6.495324526217574,"formula_full":"Ni4 Sn4 H48 O24 F24","formula_reduced":"NiSnH12(OF)6","formula_anonymous":"ABC6D6E12","energy":-545.42133928,"energy_per_atom":-5.244435954615384,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-507.68133928,"band_gap":3.2497,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0000228,"is_theoretical":false,"updated_at":"2021-11-28T01:37:52.852000Z","spacegroup":148},{"id":"mp-761842","created_at":"2022-09-04T14:47:12.502007Z","structure_string":"Hf3 Sn1 O8\n1.0\n5.778720 0.000000 0.000000\n0.000000 4.907788 0.000000\n0.000000 0.034157 5.251373\nHf Sn O\n3 1 8\ndirect\n0.180254 0.000000 0.500000 Hf\n0.678165 0.500000 0.500000 Hf\n0.324819 0.500000 0.000000 Hf\n0.828778 0.000000 0.000000 Sn\n0.891152 0.774396 0.671327 O\n0.106569 0.773251 0.174798 O\n0.391389 0.721414 0.670501 O\n0.604881 0.728003 0.171308 O\n0.604881 0.271997 0.828692 O\n0.391389 0.278586 0.329499 O\n0.891152 0.225604 0.328673 O\n0.106569 0.226749 0.825202 O\n","nsites":12,"nelements":3,"elements":["Hf","Sn","O"],"chemical_system":"Hf-O-Sn","density":8.720930515443603,"density_atomic":0.08057325950553798,"volume":148.93278581059778,"volume_molar":7.474118332752921,"formula_full":"Hf3 Sn1 O8","formula_reduced":"Hf3SnO8","formula_anonymous":"AB3C8","energy":-115.65366308,"energy_per_atom":-9.637805256666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-110.15766308,"band_gap":3.5875000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009917,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.906000Z","spacegroup":3},{"id":"mp-11736","created_at":"2022-09-04T14:47:12.510217Z","structure_string":"Zr2 Si2 O8\n1.0\n-2.393079 2.393079 5.329388\n2.393079 -2.393079 5.329388\n2.393079 2.393079 -5.329388\nZr Si O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Zr\n0.250000 0.750000 0.500000 Zr\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.829989 0.431155 0.915714 O\n0.181155 0.765442 0.101166 O\n0.664275 0.079989 0.898834 O\n0.515442 0.914275 0.084286 O\n0.234558 0.335725 0.415714 O\n0.085725 0.170011 0.601166 O\n0.568845 0.484558 0.398834 O\n0.920011 0.818845 0.584286 O\n","nsites":12,"nelements":3,"elements":["Zr","Si","O"],"chemical_system":"O-Si-Zr","density":4.98662807025212,"density_atomic":0.09829464161683828,"volume":122.08193450439674,"volume_molar":6.126621615321484,"formula_full":"Zr2 Si2 O8","formula_reduced":"ZrSiO4","formula_anonymous":"ABC4","energy":-109.27956815,"energy_per_atom":-9.106630679166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-103.78356815,"band_gap":4.000099999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:58.230000Z","spacegroup":88},{"id":"mp-1202791","created_at":"2022-09-04T14:47:12.510806Z","structure_string":"Y6 Zn30\n1.0\n4.466983 -7.737041 0.000000\n4.466983 7.737041 0.000000\n0.000000 0.000000 9.033254\nY Zn\n6 30\ndirect\n0.190835 0.809165 0.250000 Y\n0.190835 0.381670 0.250000 Y\n0.618330 0.809165 0.250000 Y\n0.809165 0.190835 0.750000 Y\n0.809165 0.618330 0.750000 Y\n0.381670 0.190835 0.750000 Y\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.485679 Zn\n0.666667 0.333333 0.514321 Zn\n0.666667 0.333333 0.985679 Zn\n0.333333 0.666667 0.014321 Zn\n0.500000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.568272 0.431728 0.250000 Zn\n0.568272 0.136543 0.250000 Zn\n0.863457 0.431728 0.250000 Zn\n0.431728 0.568272 0.750000 Zn\n0.431728 0.863457 0.750000 Zn\n0.136543 0.568272 0.750000 Zn\n0.839888 0.160112 0.408962 Zn\n0.839888 0.679776 0.408962 Zn\n0.320224 0.160112 0.408962 Zn\n0.160112 0.839888 0.591038 Zn\n0.160112 0.320224 0.591038 Zn\n0.679776 0.839888 0.591038 Zn\n0.160112 0.839888 0.908962 Zn\n0.160112 0.320224 0.908962 Zn\n0.679776 0.839888 0.908962 Zn\n0.839888 0.160112 0.091038 Zn\n0.839888 0.679776 0.091038 Zn\n0.320224 0.160112 0.091038 Zn\n","nsites":36,"nelements":2,"elements":["Y","Zn"],"chemical_system":"Y-Zn","density":6.637108973679535,"density_atomic":0.057655279934304644,"volume":624.4007494373495,"volume_molar":10.445081121558918,"formula_full":"Y6 Zn30","formula_reduced":"YZn5","formula_anonymous":"AB5","energy":-86.85086644,"energy_per_atom":-2.412524067777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.85086644,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.25e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:51.674000Z","spacegroup":194},{"id":"mp-1186481","created_at":"2022-09-04T14:46:14.293910Z","structure_string":"Pm2 Ni1 Pd1\n1.0\n0.000000 3.549647 3.549647\n3.549647 0.000000 3.549647\n3.549647 3.549647 0.000000\nPm Ni Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Pd\n","nsites":4,"nelements":3,"elements":["Pm","Ni","Pd"],"chemical_system":"Ni-Pd-Pm","density":8.448570377027327,"density_atomic":0.04471718920937713,"volume":89.45106055908374,"volume_molar":13.467171945452165,"formula_full":"Pm2 Ni1 Pd1","formula_reduced":"Pm2NiPd","formula_anonymous":"ABC2","energy":-22.46956235,"energy_per_atom":-5.6173905875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.46956235,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001855,"is_theoretical":true,"updated_at":"2021-11-28T01:37:30.136000Z","spacegroup":225}]}