{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=10203","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=10201","results":[{"id":"mp-8951","created_at":"2022-09-04T14:47:16.135180Z","structure_string":"Sm2 As2 Pd2\n1.0\n2.187624 -3.789076 0.000000\n2.187624 3.789076 0.000000\n0.000000 0.000000 7.654915\nSm As Pd\n2 2 2\ndirect\n0.000000 0.000000 0.499717 Sm\n0.000000 0.000000 0.999717 Sm\n0.666667 0.333333 0.269370 As\n0.333333 0.666667 0.769370 As\n0.333333 0.666667 0.230312 Pd\n0.666667 0.333333 0.730312 Pd\n","nsites":6,"nelements":3,"elements":["Sm","As","Pd"],"chemical_system":"As-Pd-Sm","density":8.680611015584445,"density_atomic":0.047279718973367774,"volume":126.90430760343021,"volume_molar":12.737260057303251,"formula_full":"Sm2 As2 Pd2","formula_reduced":"SmAsPd","formula_anonymous":"ABC","energy":-36.20227051,"energy_per_atom":-6.033711751666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.20227051,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.11e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:59.418000Z","spacegroup":186},{"id":"mp-1204858","created_at":"2022-09-04T14:46:39.597116Z","structure_string":"K8 P4 H16 Se12 O8\n1.0\n-6.012106 -6.442689 0.000000\n-6.012106 6.442689 0.000000\n0.000000 0.000000 -11.945692\nK P H Se O\n8 4 16 12 8\ndirect\n0.536895 0.463105 0.145929 K\n0.463105 0.536895 0.854071 K\n0.963105 0.036895 0.645929 K\n0.036895 0.963105 0.354071 K\n0.097046 0.402954 0.250000 K\n0.402954 0.097046 0.750000 K\n0.902954 0.597046 0.750000 K\n0.597046 0.902954 0.250000 K\n0.584089 0.415911 0.467596 P\n0.415911 0.584089 0.532404 P\n0.915911 0.084089 0.967596 P\n0.084089 0.915911 0.032404 P\n0.099968 0.306528 0.496964 H\n0.306528 0.099968 0.503036 H\n0.806528 0.599968 0.996964 H\n0.599968 0.806528 0.003036 H\n0.900032 0.693472 0.503036 H\n0.693472 0.900032 0.496964 H\n0.193472 0.400032 0.003036 H\n0.400032 0.193472 0.996964 H\n0.925705 0.295381 0.470784 H\n0.295381 0.925705 0.529216 H\n0.795381 0.425705 0.970784 H\n0.425705 0.795381 0.029216 H\n0.074295 0.704619 0.529216 H\n0.704619 0.074295 0.470784 H\n0.204619 0.574295 0.029216 H\n0.574295 0.204619 0.970784 H\n0.753298 0.553338 0.366825 Se\n0.553338 0.753298 0.633175 Se\n0.053338 0.253298 0.866825 Se\n0.253298 0.053338 0.133175 Se\n0.246702 0.446662 0.633175 Se\n0.446662 0.246702 0.366825 Se\n0.946662 0.746702 0.133175 Se\n0.746702 0.946662 0.866825 Se\n0.814694 0.185306 0.116821 Se\n0.185306 0.814694 0.883179 Se\n0.685306 0.314694 0.616821 Se\n0.314694 0.685306 0.383179 Se\n0.020749 0.248585 0.451579 O\n0.248585 0.020749 0.548421 O\n0.748585 0.520749 0.951579 O\n0.520749 0.748585 0.048421 O\n0.979251 0.751415 0.548421 O\n0.751415 0.979251 0.451579 O\n0.251415 0.479251 0.048421 O\n0.479251 0.251415 0.951579 O\n","nsites":48,"nelements":5,"elements":["K","P","H","Se","O"],"chemical_system":"H-K-O-P-Se","density":2.742390757016958,"density_atomic":0.05186879180547936,"volume":925.4119544563854,"volume_molar":11.610335522339712,"formula_full":"K8 P4 H16 Se12 O8","formula_reduced":"K2PH4Se3O2","formula_anonymous":"AB2C2D3E4","energy":-221.62738909,"energy_per_atom":-4.6172372727083335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-210.46738909,"band_gap":1.9087,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0032737,"is_theoretical":false,"updated_at":"2021-11-28T01:37:45.047000Z","spacegroup":64},{"id":"mp-560153","created_at":"2022-09-04T14:46:39.654798Z","structure_string":"Mn4 Bi4 P4 O20\n1.0\n5.458494 -0.012309 -0.000004\n-2.519566 7.171218 0.000003\n-0.000008 0.000002 11.442345\nMn Bi P O\n4 4 4 20\ndirect\n0.633249 0.189382 0.911667 Mn\n0.866753 0.310619 0.411667 Mn\n0.133292 0.689390 0.588325 Mn\n0.366707 0.810608 0.088326 Mn\n0.625499 0.683785 0.402221 Bi\n0.374501 0.316215 0.597780 Bi\n0.125499 0.183785 0.097780 Bi\n0.874501 0.816215 0.902221 Bi\n0.292318 0.477760 0.849758 P\n0.792318 0.977761 0.650243 P\n0.707682 0.522239 0.150242 P\n0.207682 0.022240 0.349758 P\n0.900434 0.164774 0.582212 O\n0.400432 0.664779 0.917791 O\n0.599566 0.335227 0.082213 O\n0.099568 0.835220 0.417791 O\n0.190413 0.508149 0.726659 O\n0.690407 0.008131 0.773338 O\n0.809593 0.491870 0.273338 O\n0.309588 0.991851 0.226659 O\n0.749204 0.987144 0.024345 O\n0.249215 0.487153 0.475660 O\n0.750796 0.512856 0.524345 O\n0.250786 0.012847 0.975660 O\n0.567524 0.838977 0.577931 O\n0.432465 0.161017 0.422073 O\n0.932474 0.661023 0.077932 O\n0.067535 0.338984 0.922072 O\n0.515039 0.396570 0.825848 O\n0.984960 0.103431 0.325848 O\n0.015039 0.896555 0.674148 O\n0.484962 0.603444 0.174148 O\n","nsites":32,"nelements":4,"elements":["Mn","Bi","P","O"],"chemical_system":"Bi-Mn-O-P","density":5.563850451201418,"density_atomic":0.07150121149538136,"volume":447.5448643561382,"volume_molar":8.422431779899284,"formula_full":"Mn4 Bi4 P4 O20","formula_reduced":"MnBiPO5","formula_anonymous":"ABCD5","energy":-247.98226161,"energy_per_atom":-7.7494456753125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-227.57026161,"band_gap":2.7790000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:43.728000Z","spacegroup":14},{"id":"mp-1184818","created_at":"2022-09-04T14:46:39.680515Z","structure_string":"Ho1 Mg1 Ag2\n1.0\n0.000000 3.492210 3.492210\n3.492210 0.000000 3.492210\n3.492210 3.492210 0.000000\nHo Mg Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ho\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n","nsites":4,"nelements":3,"elements":["Ho","Mg","Ag"],"chemical_system":"Ag-Ho-Mg","density":7.894829287705349,"density_atomic":0.04696009218931362,"volume":85.17870842064173,"volume_molar":12.823954296602544,"formula_full":"Ho1 Mg1 Ag2","formula_reduced":"HoMgAg2","formula_anonymous":"ABC2","energy":-13.08869316,"energy_per_atom":-3.27217329,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-13.08869316,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.003997,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.497000Z","spacegroup":225},{"id":"mp-21873","created_at":"2022-09-04T14:46:39.687435Z","structure_string":"Ni4 As8\n1.0\n5.787253 0.000000 0.000000\n0.000000 5.787253 0.000000\n0.000000 0.000000 5.787253\nNi As\n4 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.376651 0.376651 0.376651 As\n0.123349 0.623349 0.876651 As\n0.876651 0.123349 0.623349 As\n0.623349 0.876651 0.123349 As\n0.623349 0.623349 0.623349 As\n0.876651 0.376651 0.123349 As\n0.123349 0.876651 0.376651 As\n0.376651 0.123349 0.876651 As\n","nsites":12,"nelements":2,"elements":["Ni","As"],"chemical_system":"As-Ni","density":7.1461803283041485,"density_atomic":0.06191043277045278,"volume":193.82839794534743,"volume_molar":9.727182464268143,"formula_full":"Ni4 As8","formula_reduced":"NiAs2","formula_anonymous":"AB2","energy":-63.27076388,"energy_per_atom":-5.272563656666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.27076388,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0097329,"is_theoretical":false,"updated_at":"2021-11-28T01:37:45.750000Z","spacegroup":205},{"id":"mp-1104487","created_at":"2022-09-04T14:46:39.688394Z","structure_string":"Dy3 Ga8 Rh3\n1.0\n-2.112771 4.946772 6.157043\n2.112771 -4.946772 6.157043\n2.112771 4.946772 -6.157043\nDy Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Dy\n0.170583 0.170583 0.000000 Dy\n0.829417 0.829417 0.000000 Dy\n0.092080 0.376386 0.715694 Ga\n0.907920 0.623614 0.284306 Ga\n0.660692 0.376386 0.284306 Ga\n0.339308 0.623614 0.715694 Ga\n0.796470 0.167545 0.628925 Ga\n0.203530 0.832455 0.371075 Ga\n0.538620 0.167545 0.371075 Ga\n0.461380 0.832455 0.628925 Ga\n0.000000 0.500000 0.500000 Rh\n0.781563 0.000000 0.781563 Rh\n0.218437 0.000000 0.218437 Rh\n","nsites":14,"nelements":3,"elements":["Dy","Ga","Rh"],"chemical_system":"Dy-Ga-Rh","density":8.73497010970884,"density_atomic":0.054390310324503525,"volume":257.39878880030625,"volume_molar":11.07208384006397,"formula_full":"Dy3 Ga8 Rh3","formula_reduced":"Dy3Ga8Rh3","formula_anonymous":"A3B3C8","energy":-70.04374594,"energy_per_atom":-5.00312471,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.04374594,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.69e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:49.630000Z","spacegroup":71},{"id":"mp-1520674","created_at":"2022-09-04T14:46:39.594670Z","structure_string":"Sr8 Tb4 W4 O24\n1.0\n8.378938 0.000000 0.000000\n0.000000 8.378938 0.000000\n-0.000000 0.000000 8.378938\nSr Tb W O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Sr\n-0.000000 0.000000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n-0.000000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Tb\n0.750000 0.250000 0.250000 Tb\n0.250000 0.750000 0.250000 Tb\n0.250000 0.250000 0.750000 Tb\n0.250000 0.250000 0.250000 W\n0.250000 0.750000 0.750000 W\n0.750000 0.250000 0.750000 W\n0.750000 0.750000 0.250000 W\n0.215532 0.286154 0.485417 O\n0.215532 0.713846 0.514583 O\n0.784468 0.286154 0.514583 O\n0.784468 0.713846 0.485417 O\n0.286154 0.485417 0.215532 O\n0.713846 0.514583 0.215532 O\n0.286154 0.514583 0.784468 O\n0.713846 0.485417 0.784468 O\n0.485417 0.215532 0.286154 O\n0.514583 0.215532 0.713846 O\n0.514583 0.784468 0.286154 O\n0.485417 0.784468 0.713846 O\n0.284468 0.213846 0.014583 O\n0.284468 0.786154 0.985417 O\n0.715532 0.213846 0.985417 O\n0.715532 0.786154 0.014583 O\n0.213846 0.014583 0.284468 O\n0.786154 0.985417 0.284468 O\n0.213846 0.985417 0.715532 O\n0.786154 0.014583 0.715532 O\n0.014583 0.284468 0.213846 O\n0.985417 0.284468 0.786154 O\n0.985417 0.715532 0.213846 O\n0.014583 0.715532 0.786154 O\n","nsites":40,"nelements":4,"elements":["Sr","Tb","W","O"],"chemical_system":"O-Sr-Tb-W","density":6.93284941392912,"density_atomic":0.067997518008691,"volume":588.2567654144003,"volume_molar":8.856412610869548,"formula_full":"Sr8 Tb4 W4 O24","formula_reduced":"Sr2TbWO6","formula_anonymous":"ABC2D6","energy":-327.82958758,"energy_per_atom":-8.1957396895,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-293.58958758,"band_gap":2.0089,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.9999999,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.753000Z","spacegroup":201},{"id":"mp-1173621","created_at":"2022-09-04T14:46:39.598420Z","structure_string":"Nd20 Mn20 O59\n1.0\n9.441100 0.000000 0.000000\n3.050691 10.748838 0.000000\n3.136601 2.892799 12.326659\nNd Mn O\n20 20 59\ndirect\n0.857807 0.891961 0.017939 Nd\n0.828256 0.419982 0.077841 Nd\n0.259615 0.491545 0.216650 Nd\n0.228923 0.021797 0.276889 Nd\n0.571075 0.178963 0.123161 Nd\n0.658901 0.091353 0.415806 Nd\n0.541024 0.708957 0.182417 Nd\n0.629796 0.622792 0.475632 Nd\n0.972212 0.779333 0.322439 Nd\n0.059909 0.689489 0.615941 Nd\n0.943009 0.308764 0.382736 Nd\n0.025202 0.218862 0.675947 Nd\n0.367489 0.382341 0.522889 Nd\n0.449303 0.300245 0.820269 Nd\n0.340985 0.907910 0.583316 Nd\n0.432368 0.821496 0.875309 Nd\n0.785792 0.962940 0.724651 Nd\n0.742180 0.506998 0.783426 Nd\n0.169316 0.580475 0.924259 Nd\n0.141425 0.108573 0.982741 Nd\n0.201026 0.800186 0.099259 Mn\n0.499953 0.500250 0.000523 Mn\n0.600172 0.399667 0.301510 Mn\n0.900190 0.099850 0.199528 Mn\n0.199413 0.299992 0.100741 Mn\n0.500762 0.001616 0.998440 Mn\n0.999823 0.998859 0.499215 Mn\n0.600253 0.900333 0.299251 Mn\n0.300842 0.701007 0.399068 Mn\n0.398913 0.601099 0.700430 Mn\n0.901134 0.599656 0.199791 Mn\n0.701925 0.305269 0.598723 Mn\n0.000680 0.501981 0.497948 Mn\n0.798616 0.198999 0.899308 Mn\n0.300765 0.199603 0.401351 Mn\n0.100013 0.899187 0.801838 Mn\n0.393242 0.099062 0.701908 Mn\n0.700715 0.799278 0.599084 Mn\n0.799137 0.697394 0.903267 Mn\n0.098550 0.400711 0.799893 Mn\n0.394296 0.857388 0.056283 O\n0.790710 0.659734 0.079353 O\n0.549975 0.499396 0.159291 O\n0.795675 0.454701 0.259257 O\n0.076827 0.470945 0.105095 O\n0.319660 0.632693 0.024387 O\n0.016505 0.232942 0.118183 O\n0.383540 0.366423 0.080320 O\n0.949130 0.100127 0.359726 O\n0.190817 0.259990 0.278900 O\n0.322020 0.129108 0.094251 O\n0.080999 0.967788 0.175566 O\n0.194164 0.054460 0.459902 O\n0.477331 0.071095 0.305327 O\n0.719582 0.232242 0.224417 O\n0.851083 0.100766 0.040539 O\n0.609182 0.940387 0.120942 O\n0.417208 0.833963 0.318579 O\n0.783784 0.966383 0.280632 O\n0.349370 0.699212 0.559891 O\n0.590185 0.860486 0.479825 O\n0.723040 0.729203 0.295000 O\n0.481272 0.567717 0.376402 O\n0.006194 0.744603 0.140679 O\n0.595378 0.653874 0.658695 O\n0.120333 0.833620 0.422987 O\n0.877088 0.673566 0.503980 O\n0.252228 0.701119 0.239514 O\n0.011028 0.540310 0.319187 O\n0.821786 0.438933 0.515168 O\n0.182899 0.568165 0.479205 O\n0.990392 0.460189 0.679185 O\n0.742667 0.295216 0.756880 O\n0.874192 0.157197 0.583631 O\n0.122092 0.327236 0.495925 O\n0.406655 0.343752 0.342003 O\n0.994420 0.255437 0.856016 O\n0.510957 0.427821 0.630000 O\n0.285101 0.276377 0.705550 O\n0.650077 0.299486 0.445678 O\n0.410763 0.139443 0.525734 O\n0.208445 0.030700 0.718857 O\n0.150410 0.899951 0.959194 O\n0.397041 0.065193 0.871779 O\n0.535944 0.931665 0.695937 O\n0.283779 0.768379 0.775121 O\n0.806099 0.943689 0.539753 O\n0.677384 0.869464 0.906171 O\n0.917034 0.031221 0.826188 O\n0.049183 0.896722 0.640143 O\n0.811457 0.738193 0.720250 O\n0.616625 0.633239 0.917739 O\n0.981555 0.767153 0.879821 O\n0.921672 0.527719 0.896108 O\n0.680729 0.367875 0.974681 O\n0.203343 0.546255 0.743365 O\n0.448136 0.502379 0.841844 O\n0.206773 0.341363 0.922152 O\n0.602307 0.147335 0.940696 O\n","nsites":99,"nelements":3,"elements":["Nd","Mn","O"],"chemical_system":"Mn-Nd-O","density":6.541118337171066,"density_atomic":0.07914175877356767,"volume":1250.9198877327037,"volume_molar":7.609308730716909,"formula_full":"Nd20 Mn20 O59","formula_reduced":"Nd20Mn20O59","formula_anonymous":"A20B20C59","energy":-862.7119287899999,"energy_per_atom":-8.714261906969696,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-788.81892879,"band_gap":0.0202999999999997,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":82.0074487,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.037000Z","spacegroup":1},{"id":"mp-753217","created_at":"2022-09-04T14:46:39.644628Z","structure_string":"Fe4 O3 F5\n1.0\n-0.202547 4.789502 3.104071\n-0.202547 4.789502 -3.104071\n-4.789502 0.202547 -3.104071\nFe O F\n4 3 5\ndirect\n0.759937 0.729572 0.510491 Fe\n0.240063 0.249446 0.510491 Fe\n0.500000 0.524967 0.975033 Fe\n0.000000 0.991750 0.008250 Fe\n0.500000 0.822605 0.677395 O\n0.000000 0.291049 0.708951 O\n0.000000 0.695327 0.304673 O\n0.558261 0.238135 0.802850 F\n0.040985 0.755411 0.802850 F\n0.500000 0.208190 0.291810 F\n0.959015 0.238135 0.203604 F\n0.441739 0.755411 0.203604 F\n","nsites":12,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.27961101691884,"density_atomic":0.08441435081340257,"volume":142.15592354108048,"volume_molar":7.134024845268203,"formula_full":"Fe4 O3 F5","formula_reduced":"Fe4O3F5","formula_anonymous":"A3B4C5","energy":-84.11698584,"energy_per_atom":-7.0097488199999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.72198584,"band_gap":0.8981000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":19.0000274,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.597000Z","spacegroup":44},{"id":"mp-978514","created_at":"2022-09-04T14:46:39.651588Z","structure_string":"Sm1 Tm3\n1.0\n4.980089 0.000000 0.000000\n0.000000 4.980089 0.000000\n0.000000 0.000000 4.980089\nSm Tm\n1 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n","nsites":4,"nelements":2,"elements":["Sm","Tm"],"chemical_system":"Sm-Tm","density":8.83508320672008,"density_atomic":0.03238535624922397,"volume":123.51261382514048,"volume_molar":18.59525865226295,"formula_full":"Sm1 Tm3","formula_reduced":"SmTm3","formula_anonymous":"AB3","energy":-18.02856887,"energy_per_atom":-4.5071422175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.02856887,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1131209,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.627000Z","spacegroup":221},{"id":"mp-1025030","created_at":"2022-09-04T14:46:39.696118Z","structure_string":"Er1 Pt5\n1.0\n2.669020 -4.622877 0.000000\n2.669020 4.622877 0.000000\n0.000000 0.000000 4.476530\nEr Pt\n1 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.500000 Pt\n0.333333 0.666667 0.000000 Pt\n0.666667 0.333333 0.000000 Pt\n","nsites":6,"nelements":2,"elements":["Er","Pt"],"chemical_system":"Er-Pt","density":17.176618978623267,"density_atomic":0.05431447535444517,"volume":110.46778894291486,"volume_molar":11.08754290767008,"formula_full":"Er1 Pt5","formula_reduced":"ErPt5","formula_anonymous":"AB5","energy":-38.77799207,"energy_per_atom":-6.462998678333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.77799207,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0141059,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.400000Z","spacegroup":191},{"id":"mp-974267","created_at":"2022-09-04T14:46:39.750262Z","structure_string":"K2 H16 N6\n1.0\n3.455889 -4.889207 0.000000\n3.455889 4.889207 0.000000\n0.000000 0.000000 6.591601\nK H N\n2 16 6\ndirect\n0.063521 0.936479 0.750000 K\n0.936479 0.063521 0.250000 K\n0.481122 0.787962 0.523468 H\n0.505019 0.072377 0.552776 H\n0.419192 0.410827 0.621566 H\n0.592867 0.921967 0.733578 H\n0.078033 0.407133 0.766422 H\n0.589173 0.580808 0.878434 H\n0.927623 0.494981 0.947224 H\n0.212038 0.518878 0.976532 H\n0.518878 0.212038 0.023468 H\n0.494981 0.927623 0.052776 H\n0.580808 0.589173 0.121566 H\n0.407133 0.078033 0.233578 H\n0.921967 0.592867 0.266422 H\n0.410827 0.419192 0.378434 H\n0.072377 0.505019 0.447224 H\n0.787962 0.481122 0.476532 H\n0.321157 0.321157 0.500000 N\n0.588631 0.947658 0.580459 N\n0.052342 0.411369 0.919541 N\n0.678843 0.678843 0.000000 N\n0.411369 0.052342 0.080459 N\n0.947658 0.588631 0.419541 N\n","nsites":24,"nelements":3,"elements":["K","H","N"],"chemical_system":"H-K-N","density":1.3296483371931238,"density_atomic":0.10774375950610747,"volume":222.75071994902459,"volume_molar":5.589317458018193,"formula_full":"K2 H16 N6","formula_reduced":"KH8N3","formula_anonymous":"AB3C8","energy":-116.77395496999998,"energy_per_atom":-4.865581457083333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-114.60795497,"band_gap":2.5404,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001738,"is_theoretical":false,"updated_at":"2021-11-28T01:37:45.744000Z","spacegroup":20}]}