{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10222","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10220","results":[{"id":"mp-1200105","created_at":"2022-09-04T14:46:52.018145Z","structure_string":"K6 Ta4 Cu6 Se16\n1.0\n0.000000 -5.738735 0.000000\n10.612494 -2.869367 -6.292792\n10.712092 -2.869367 8.868738\nK Ta Cu Se\n6 4 6 16\ndirect\n0.730272 0.711381 0.905525 K\n0.347178 0.788619 0.594475 K\n0.269728 0.288619 0.094475 K\n0.652822 0.211381 0.405525 K\n0.000000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.157703 0.469925 0.779368 Ta\n0.406996 0.030075 0.720632 Ta\n0.842297 0.530075 0.220632 Ta\n0.593004 0.969925 0.279368 Ta\n0.277216 0.250000 0.750000 Cu\n0.722784 0.750000 0.250000 Cu\n0.904784 0.035100 0.719130 Cu\n0.659014 0.464900 0.780870 Cu\n0.095216 0.964900 0.280870 Cu\n0.340986 0.535100 0.219130 Cu\n0.953237 0.304618 0.875855 Se\n0.133710 0.195382 0.624145 Se\n0.046763 0.695382 0.124145 Se\n0.866290 0.804618 0.375855 Se\n0.486602 0.416330 0.657433 Se\n0.560365 0.083670 0.842567 Se\n0.513398 0.583670 0.342567 Se\n0.439635 0.916330 0.157433 Se\n0.872492 0.629394 0.686188 Se\n0.188074 0.870606 0.813812 Se\n0.127508 0.370606 0.313812 Se\n0.811926 0.129394 0.186188 Se\n0.741104 0.970077 0.607290 Se\n0.318472 0.529923 0.892710 Se\n0.258896 0.029923 0.392710 Se\n0.681528 0.470077 0.107290 Se\n","nsites":32,"nelements":4,"elements":["K","Ta","Cu","Se"],"chemical_system":"Cu-K-Se-Ta","density":4.662953720513703,"density_atomic":0.03452112402786889,"volume":926.9686576302212,"volume_molar":17.444799176117,"formula_full":"K6 Ta4 Cu6 Se16","formula_reduced":"K3Ta2Cu3Se8","formula_anonymous":"A2B3C3D8","energy":-169.29298833,"energy_per_atom":-5.2904058853125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.74098833,"band_gap":1.987,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0030029,"is_theoretical":false,"updated_at":"2021-11-28T01:37:37.782000Z","spacegroup":15},{"id":"mp-558558","created_at":"2022-09-04T14:46:52.014741Z","structure_string":"Ca12 W4 Cl8 O20\n1.0\n5.683230 0.000000 0.000000\n0.000000 11.293487 0.000000\n0.000000 0.000000 11.940389\nCa W Cl O\n12 4 8 20\ndirect\n0.750000 0.834782 0.860405 Ca\n0.250000 0.165218 0.139595 Ca\n0.750000 0.665218 0.360405 Ca\n0.750000 0.329945 0.832816 Ca\n0.250000 0.919778 0.340893 Ca\n0.250000 0.829945 0.667184 Ca\n0.750000 0.419778 0.159107 Ca\n0.250000 0.580222 0.840893 Ca\n0.250000 0.334782 0.639595 Ca\n0.750000 0.080222 0.659107 Ca\n0.750000 0.170055 0.332816 Ca\n0.250000 0.670055 0.167184 Ca\n0.250000 0.415014 0.307634 W\n0.250000 0.084986 0.807634 W\n0.750000 0.915014 0.192366 W\n0.750000 0.584986 0.692366 W\n0.250000 0.715510 0.466826 Cl\n0.750000 0.284490 0.533174 Cl\n0.250000 0.083936 0.522869 Cl\n0.250000 0.416064 0.022869 Cl\n0.750000 0.215510 0.033174 Cl\n0.750000 0.916064 0.477131 Cl\n0.250000 0.784490 0.966826 Cl\n0.750000 0.583936 0.977131 Cl\n0.750000 0.590854 0.543762 O\n0.250000 0.090854 0.956238 O\n0.983003 0.032711 0.236113 O\n0.516997 0.032711 0.236113 O\n0.478383 0.299862 0.258249 O\n0.250000 0.409146 0.456238 O\n0.516997 0.467289 0.736113 O\n0.483003 0.967289 0.763887 O\n0.750000 0.909146 0.043762 O\n0.478383 0.200138 0.758249 O\n0.016997 0.967289 0.763887 O\n0.521617 0.700138 0.741751 O\n0.021617 0.299862 0.258249 O\n0.521617 0.799862 0.241751 O\n0.021617 0.200138 0.758249 O\n0.978383 0.700138 0.741751 O\n0.983003 0.467289 0.736113 O\n0.978383 0.799862 0.241751 O\n0.016997 0.532711 0.263887 O\n0.483003 0.532711 0.263887 O\n","nsites":44,"nelements":4,"elements":["Ca","W","Cl","O"],"chemical_system":"Ca-Cl-O-W","density":3.9432722935343447,"density_atomic":0.05741308878551251,"volume":766.3757678040632,"volume_molar":10.489142610838966,"formula_full":"Ca12 W4 Cl8 O20","formula_reduced":"Ca3WCl2O5","formula_anonymous":"AB2C3D5","energy":-318.36266649,"energy_per_atom":-7.235515147499999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-281.95866649,"band_gap":3.9325,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003026,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.763000Z","spacegroup":62},{"id":"mp-559949","created_at":"2022-09-04T14:46:52.048816Z","structure_string":"Zn12 B8 O24\n1.0\n2.542098 12.273346 0.000000\n-2.542098 12.273346 0.000000\n0.000000 1.976933 8.251751\nZn B O\n12 8 24\ndirect\n0.555160 0.189295 0.629398 Zn\n0.442845 0.809276 0.869663 Zn\n0.098821 0.480651 0.461967 Zn\n0.127675 0.772184 0.424208 Zn\n0.480651 0.098821 0.961967 Zn\n0.900220 0.516785 0.037737 Zn\n0.809276 0.442845 0.369663 Zn\n0.772184 0.127675 0.924208 Zn\n0.516785 0.900220 0.537737 Zn\n0.189295 0.555160 0.129398 Zn\n0.219957 0.875180 0.574653 Zn\n0.875180 0.219957 0.074653 Zn\n0.392108 0.736102 0.211763 B\n0.626931 0.996735 0.269846 B\n0.000411 0.372698 0.729699 B\n0.612981 0.254015 0.286826 B\n0.254015 0.612981 0.786826 B\n0.996735 0.626931 0.769846 B\n0.372698 0.000411 0.229699 B\n0.736102 0.392108 0.711763 B\n0.490536 0.670342 0.708184 O\n0.893643 0.263093 0.569113 O\n0.836459 0.489251 0.869905 O\n0.334471 0.501710 0.289031 O\n0.096861 0.469804 0.909293 O\n0.828765 0.241002 0.850689 O\n0.241002 0.828765 0.350689 O\n0.096948 0.268443 0.229386 O\n0.160667 0.510439 0.629418 O\n0.529263 0.900763 0.090085 O\n0.510439 0.160667 0.129418 O\n0.670342 0.490536 0.208184 O\n0.263093 0.893643 0.069113 O\n0.501710 0.334471 0.789031 O\n0.902539 0.728816 0.270366 O\n0.489251 0.836459 0.369905 O\n0.096955 0.739880 0.929604 O\n0.766985 0.158276 0.148915 O\n0.728816 0.902539 0.770366 O\n0.268443 0.096948 0.729386 O\n0.158276 0.766985 0.648915 O\n0.469804 0.096861 0.409293 O\n0.900763 0.529263 0.590085 O\n0.739880 0.096955 0.429604 O\n","nsites":44,"nelements":3,"elements":["Zn","B","O"],"chemical_system":"B-O-Zn","density":4.048493810564522,"density_atomic":0.08545181660077576,"volume":514.9100598476984,"volume_molar":7.04741104350651,"formula_full":"Zn12 B8 O24","formula_reduced":"Zn3(BO3)2","formula_anonymous":"A2B3C6","energy":-287.36627757,"energy_per_atom":-6.531051762954546,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.87827757,"band_gap":2.7718000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015401,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.811000Z","spacegroup":9},{"id":"mp-5940","created_at":"2022-09-04T14:46:52.129980Z","structure_string":"Ce1 B2 Ru3\n1.0\n2.774477 -4.805535 0.000000\n2.774477 4.805535 0.000000\n0.000000 0.000000 3.011900\nCe B Ru\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.000000 B\n0.500000 0.000000 0.500000 Ru\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n","nsites":6,"nelements":3,"elements":["Ce","B","Ru"],"chemical_system":"B-Ce-Ru","density":9.613024819862675,"density_atomic":0.07470640408982411,"volume":80.31439972382864,"volume_molar":8.061077003196688,"formula_full":"Ce1 B2 Ru3","formula_reduced":"CeB2Ru3","formula_anonymous":"AB2C3","energy":-50.17902305,"energy_per_atom":-8.363170508333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-50.17902305,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.087026,"is_theoretical":false,"updated_at":"2021-11-28T01:37:42.586000Z","spacegroup":191},{"id":"mp-567177","created_at":"2022-09-04T14:46:53.964685Z","structure_string":"K2 Nb2 Ag4 Se8\n1.0\n3.069300 -9.981880 0.000000\n3.069300 9.981880 0.000000\n0.000000 0.000000 8.324363\nK Nb Ag Se\n2 2 4 8\ndirect\n0.467165 0.831238 0.250000 K\n0.831238 0.467165 0.750000 K\n0.770380 0.995710 0.750000 Nb\n0.995710 0.770380 0.250000 Nb\n0.918750 0.918750 0.500000 Ag\n0.918750 0.918750 0.000000 Ag\n0.268310 0.497494 0.750000 Ag\n0.497494 0.268310 0.250000 Ag\n0.659451 0.639726 0.250000 Se\n0.988911 0.226149 0.996126 Se\n0.988911 0.226149 0.503874 Se\n0.451923 0.880643 0.750000 Se\n0.880643 0.451923 0.250000 Se\n0.226149 0.988911 0.003874 Se\n0.639726 0.659451 0.750000 Se\n0.226149 0.988911 0.496126 Se\n","nsites":16,"nelements":4,"elements":["K","Nb","Ag","Se"],"chemical_system":"Ag-K-Nb-Se","density":4.32056355803623,"density_atomic":0.03136803348041476,"volume":510.07341630102223,"volume_molar":19.198336943117717,"formula_full":"K2 Nb2 Ag4 Se8","formula_reduced":"KNb(AgSe2)2","formula_anonymous":"ABC2D4","energy":-76.11220996,"energy_per_atom":-4.7570131225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-72.33620996,"band_gap":1.459,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0047189,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.269000Z","spacegroup":40},{"id":"mp-1103382","created_at":"2022-09-04T14:46:54.021595Z","structure_string":"Dy4 Al4 Pd4\n1.0\n4.462195 0.000000 0.000000\n0.000000 6.895132 0.000000\n0.000000 0.000000 7.818829\nDy Al Pd\n4 4 4\ndirect\n0.250000 0.033868 0.321408 Dy\n0.250000 0.533868 0.178592 Dy\n0.750000 0.966132 0.678592 Dy\n0.750000 0.466132 0.821408 Dy\n0.250000 0.142959 0.939540 Al\n0.250000 0.642959 0.560460 Al\n0.750000 0.857041 0.060460 Al\n0.750000 0.357041 0.439540 Al\n0.250000 0.271876 0.620635 Pd\n0.250000 0.771876 0.879365 Pd\n0.750000 0.728124 0.379365 Pd\n0.750000 0.228124 0.120635 Pd\n","nsites":12,"nelements":3,"elements":["Dy","Al","Pd"],"chemical_system":"Al-Dy-Pd","density":8.170026536519117,"density_atomic":0.049882521799962255,"volume":240.56522338870766,"volume_molar":12.07264697673035,"formula_full":"Dy4 Al4 Pd4","formula_reduced":"DyAlPd","formula_anonymous":"ABC","energy":-64.71178686,"energy_per_atom":-5.392648905000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-64.71178686,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.78e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:44.900000Z","spacegroup":62},{"id":"mp-554071","created_at":"2022-09-04T14:46:52.035197Z","structure_string":"Na16 Nb4 Cu8 S42\n1.0\n6.824540 0.000000 0.000000\n0.000000 7.861235 0.000000\n0.000000 0.000000 30.121535\nNa Nb Cu S\n16 4 8 42\ndirect\n0.442498 0.239314 0.759064 Na\n0.857384 0.248348 0.852769 Na\n0.836506 0.235017 0.142391 Na\n0.240283 0.000000 0.500000 Na\n0.142616 0.748348 0.647231 Na\n0.163494 0.264983 0.642391 Na\n0.557502 0.260686 0.259064 Na\n0.163494 0.735017 0.357609 Na\n0.142616 0.251652 0.352769 Na\n0.759717 0.500000 0.000000 Na\n0.540027 0.500000 0.500000 Na\n0.836506 0.764983 0.857609 Na\n0.557502 0.739314 0.740936 Na\n0.459973 0.000000 0.000000 Na\n0.442498 0.760686 0.240936 Na\n0.857384 0.751652 0.147231 Na\n0.460011 0.500574 0.107261 Nb\n0.460011 0.499426 0.892739 Nb\n0.539989 0.999426 0.607261 Nb\n0.539989 0.000574 0.392739 Nb\n0.225678 0.751342 0.068937 Cu\n0.223761 0.251745 0.067311 Cu\n0.774322 0.748658 0.568937 Cu\n0.225678 0.248658 0.931063 Cu\n0.774322 0.251342 0.431063 Cu\n0.223761 0.748255 0.932689 Cu\n0.776239 0.751745 0.432689 Cu\n0.776239 0.248255 0.567311 Cu\n0.413943 0.996220 0.321792 S\n0.195698 0.848549 0.791571 S\n0.004730 0.012298 0.247611 S\n0.078560 0.219120 0.999250 S\n0.686349 0.491522 0.339175 S\n0.881417 0.999802 0.395954 S\n0.921440 0.280880 0.499250 S\n0.437708 0.233741 0.567381 S\n0.876179 0.499452 0.606208 S\n0.195698 0.151451 0.208429 S\n0.565427 0.259857 0.929874 S\n0.253928 0.499580 0.710935 S\n0.921440 0.719120 0.500750 S\n0.434573 0.759857 0.570126 S\n0.586057 0.496220 0.178208 S\n0.094026 0.500000 0.500000 S\n0.313651 0.008478 0.839175 S\n0.413943 0.003780 0.678208 S\n0.905974 0.000000 0.000000 S\n0.078560 0.780880 0.000750 S\n0.118583 0.499802 0.104046 S\n0.434573 0.240143 0.429874 S\n0.746072 0.999580 0.789065 S\n0.123821 0.000548 0.106208 S\n0.118583 0.500198 0.895954 S\n0.995270 0.487702 0.747611 S\n0.876179 0.500548 0.393792 S\n0.804302 0.348549 0.708429 S\n0.995270 0.512298 0.252389 S\n0.565427 0.740143 0.070126 S\n0.804302 0.651451 0.291571 S\n0.686349 0.508478 0.660825 S\n0.437708 0.766259 0.432619 S\n0.253928 0.500420 0.289065 S\n0.004730 0.987702 0.752389 S\n0.881417 0.000198 0.604046 S\n0.562292 0.266259 0.067381 S\n0.123821 0.999452 0.893792 S\n0.586057 0.503780 0.821792 S\n0.562292 0.733741 0.932619 S\n0.313651 0.991522 0.160825 S\n0.746072 0.000420 0.210935 S\n","nsites":70,"nelements":4,"elements":["Na","Nb","Cu","S"],"chemical_system":"Cu-Na-Nb-S","density":2.666069856317152,"density_atomic":0.04331684105346863,"volume":1615.999650426833,"volume_molar":13.902539089973118,"formula_full":"Na16 Nb4 Cu8 S42","formula_reduced":"Na8Nb2Cu4S21","formula_anonymous":"A2B4C8D21","energy":-334.50192817000004,"energy_per_atom":-4.778598973857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-313.37592817,"band_gap":1.1534,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0953549,"is_theoretical":false,"updated_at":"2021-11-28T01:37:42.548000Z","spacegroup":18},{"id":"mp-557900","created_at":"2022-09-04T14:46:52.062160Z","structure_string":"Sb4 C4 S4 Cl8 F36\n1.0\n9.807782 0.000000 0.000000\n0.000000 8.027716 0.000000\n0.000000 2.297722 12.541116\nSb C S Cl F\n4 4 4 8 36\ndirect\n0.250706 0.196978 0.933460 Sb\n0.249294 0.196978 0.433460 Sb\n0.749294 0.803022 0.066540 Sb\n0.750706 0.803022 0.566540 Sb\n0.174074 0.619814 0.626995 C\n0.325926 0.619814 0.126995 C\n0.674074 0.380186 0.873005 C\n0.825926 0.380186 0.373005 C\n0.822787 0.175253 0.299943 S\n0.177213 0.824747 0.700057 S\n0.677213 0.175253 0.799943 S\n0.322787 0.824747 0.200057 S\n0.070170 0.737614 0.830226 Cl\n0.130708 0.814945 0.247700 Cl\n0.929830 0.262386 0.169774 Cl\n0.869292 0.185055 0.752300 Cl\n0.570170 0.262386 0.669774 Cl\n0.630708 0.185055 0.252300 Cl\n0.429830 0.737614 0.330226 Cl\n0.369292 0.814945 0.747700 Cl\n0.294901 0.972518 0.508622 F\n0.671296 0.860065 0.693451 F\n0.698882 0.432887 0.381139 F\n0.828704 0.860065 0.193451 F\n0.578361 0.716613 0.529213 F\n0.169685 0.244002 0.561903 F\n0.205099 0.972518 0.008622 F\n0.669685 0.755998 0.938097 F\n0.903037 0.498188 0.315995 F\n0.699503 0.582417 0.141323 F\n0.830315 0.755998 0.438097 F\n0.801118 0.432887 0.881139 F\n0.096963 0.501812 0.684005 F\n0.330315 0.244002 0.061903 F\n0.379657 0.675332 0.031397 F\n0.078361 0.283387 0.970787 F\n0.171296 0.139935 0.806549 F\n0.596963 0.498188 0.815995 F\n0.800497 0.582417 0.641323 F\n0.705099 0.027482 0.491378 F\n0.301118 0.567113 0.618861 F\n0.923471 0.888662 0.607149 F\n0.620343 0.324668 0.968603 F\n0.120343 0.675332 0.531397 F\n0.921639 0.716613 0.029213 F\n0.423471 0.111338 0.892851 F\n0.576529 0.888662 0.107149 F\n0.879657 0.324668 0.468603 F\n0.403037 0.501812 0.184005 F\n0.328704 0.139935 0.306549 F\n0.076529 0.111338 0.392851 F\n0.300497 0.417583 0.858677 F\n0.794901 0.027482 0.991378 F\n0.199503 0.417583 0.358677 F\n0.421639 0.283387 0.470787 F\n0.198882 0.567113 0.118861 F\n","nsites":56,"nelements":5,"elements":["Sb","C","S","Cl","F"],"chemical_system":"C-Cl-F-S-Sb","density":2.7427102013775673,"density_atomic":0.056713837974179476,"volume":987.4133368560867,"volume_molar":10.61846804080116,"formula_full":"Sb4 C4 S4 Cl8 F36","formula_reduced":"SbCSCl2F9","formula_anonymous":"ABCD2E9","energy":-265.19502643,"energy_per_atom":-4.735625471964285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-243.65102643,"band_gap":3.8,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.4e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:40.108000Z","spacegroup":14},{"id":"mp-4076","created_at":"2022-09-04T14:46:52.066382Z","structure_string":"V1 Co1 Sb1\n1.0\n0.000000 2.913602 2.913602\n2.913602 0.000000 2.913602\n2.913602 2.913602 0.000000\nV Co Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Sb\n","nsites":3,"nelements":3,"elements":["V","Co","Sb"],"chemical_system":"Co-Sb-V","density":7.775566358159195,"density_atomic":0.06064577905361348,"volume":49.46758120376145,"volume_molar":9.930024568859391,"formula_full":"V1 Co1 Sb1","formula_reduced":"VCoSb","formula_anonymous":"ABC","energy":-21.07135147,"energy_per_atom":-7.023783823333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-20.87935147,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0023259,"is_theoretical":false,"updated_at":"2021-11-28T01:37:41.338000Z","spacegroup":216},{"id":"mp-562345","created_at":"2022-09-04T14:46:52.088084Z","structure_string":"Cs16 Si16 O40\n1.0\n8.786921 0.000000 0.000000\n0.000000 10.218395 0.000000\n0.000000 10.138614 15.773086\nCs Si O\n16 16 40\ndirect\n0.132865 0.180403 0.409700 Cs\n0.098509 0.735346 0.418059 Cs\n0.874498 0.242355 0.916032 Cs\n0.598509 0.264654 0.081941 Cs\n0.901491 0.264654 0.581941 Cs\n0.879489 0.681617 0.908458 Cs\n0.401491 0.735346 0.918059 Cs\n0.120511 0.318383 0.091542 Cs\n0.374498 0.757645 0.583968 Cs\n0.367135 0.180403 0.909700 Cs\n0.867135 0.819597 0.590300 Cs\n0.632865 0.819597 0.090300 Cs\n0.620511 0.681617 0.408458 Cs\n0.379489 0.318383 0.591542 Cs\n0.625502 0.242355 0.416032 Cs\n0.125502 0.757645 0.083968 Cs\n0.440457 0.438790 0.198353 Si\n0.940457 0.561210 0.301647 Si\n0.577033 0.926149 0.696907 Si\n0.685668 0.424681 0.692893 Si\n0.077033 0.073851 0.803093 Si\n0.701460 0.062148 0.804454 Si\n0.422967 0.073851 0.303093 Si\n0.798540 0.062148 0.304454 Si\n0.059543 0.438790 0.698353 Si\n0.559543 0.561210 0.801647 Si\n0.298540 0.937852 0.195546 Si\n0.314332 0.575319 0.307107 Si\n0.201460 0.937852 0.695546 Si\n0.185668 0.575319 0.807107 Si\n0.814332 0.424681 0.192893 Si\n0.922967 0.926149 0.196907 Si\n0.123898 0.506971 0.605342 O\n0.856048 0.944605 0.273961 O\n0.643952 0.944605 0.773961 O\n0.143952 0.055395 0.726039 O\n0.874189 0.538400 0.098642 O\n0.376102 0.506971 0.105342 O\n0.128569 0.566100 0.296273 O\n0.646326 0.239763 0.727751 O\n0.889855 0.062060 0.798231 O\n0.628569 0.433900 0.203727 O\n0.853674 0.239763 0.227751 O\n0.853858 0.043520 0.105368 O\n0.353674 0.760237 0.272249 O\n0.616305 0.741817 0.729392 O\n0.623898 0.493029 0.894658 O\n0.146142 0.956480 0.894632 O\n0.871431 0.433900 0.703727 O\n0.610145 0.062060 0.298231 O\n0.371431 0.566100 0.796273 O\n0.125811 0.461600 0.901358 O\n0.389855 0.937940 0.701769 O\n0.609376 0.452842 0.764428 O\n0.353858 0.956480 0.394632 O\n0.383695 0.258183 0.270608 O\n0.374189 0.461600 0.401358 O\n0.356048 0.055395 0.226039 O\n0.390624 0.547158 0.235572 O\n0.360055 0.995301 0.103247 O\n0.890624 0.452842 0.264428 O\n0.110145 0.937940 0.201769 O\n0.876102 0.493029 0.394658 O\n0.146326 0.760237 0.772249 O\n0.639945 0.004699 0.896753 O\n0.109376 0.547158 0.735572 O\n0.625811 0.538400 0.598642 O\n0.646142 0.043520 0.605368 O\n0.883695 0.741817 0.229392 O\n0.116305 0.258183 0.770608 O\n0.139945 0.995301 0.603247 O\n0.860055 0.004699 0.396753 O\n","nsites":72,"nelements":3,"elements":["Cs","Si","O"],"chemical_system":"Cs-O-Si","density":3.7705635618221423,"density_atomic":0.05083893178550485,"volume":1416.237467454589,"volume_molar":11.845529692496463,"formula_full":"Cs16 Si16 O40","formula_reduced":"Cs2Si2O5","formula_anonymous":"A2B2C5","energy":-507.2379851,"energy_per_atom":-7.044972015277778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-479.7579851,"band_gap":4.1909,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0087499,"is_theoretical":false,"updated_at":"2021-11-28T01:37:41.737000Z","spacegroup":14},{"id":"mp-556136","created_at":"2022-09-04T14:46:52.091222Z","structure_string":"K4 Mo4 I4 O24\n1.0\n7.565466 0.000000 0.000000\n0.000000 7.720469 0.000000\n0.000000 4.057240 10.162745\nK Mo I O\n4 4 4 24\ndirect\n0.271165 0.081128 0.077405 K\n0.771165 0.918872 0.422595 K\n0.728835 0.918872 0.922595 K\n0.228835 0.081128 0.577405 K\n0.001374 0.509572 0.721829 Mo\n0.501374 0.490428 0.778171 Mo\n0.998626 0.490428 0.278171 Mo\n0.498626 0.509572 0.221829 Mo\n0.325408 0.687677 0.455826 I\n0.174592 0.687677 0.955826 I\n0.674592 0.312323 0.544174 I\n0.825408 0.312323 0.044174 I\n0.952523 0.271306 0.911094 O\n0.047477 0.728694 0.088906 O\n0.028824 0.351883 0.130817 O\n0.256123 0.475950 0.801890 O\n0.948901 0.645661 0.355670 O\n0.971176 0.648117 0.869183 O\n0.712968 0.072758 0.646825 O\n0.471176 0.351883 0.630817 O\n0.287032 0.927242 0.353175 O\n0.528824 0.648117 0.369183 O\n0.452523 0.728694 0.588906 O\n0.787032 0.072758 0.146825 O\n0.551099 0.645661 0.855670 O\n0.743877 0.524050 0.198110 O\n0.243877 0.475950 0.301890 O\n0.756123 0.524050 0.698110 O\n0.212968 0.927242 0.853175 O\n0.448901 0.354339 0.144330 O\n0.434058 0.728396 0.100147 O\n0.934058 0.271604 0.399853 O\n0.565942 0.271604 0.899853 O\n0.065942 0.728396 0.600147 O\n0.051099 0.354339 0.644330 O\n0.547477 0.271306 0.411094 O\n","nsites":36,"nelements":4,"elements":["K","Mo","I","O"],"chemical_system":"I-K-Mo-O","density":4.005234234484638,"density_atomic":0.06064738852318243,"volume":593.5952211073197,"volume_molar":9.929761044365563,"formula_full":"K4 Mo4 I4 O24","formula_reduced":"KMoIO6","formula_anonymous":"ABCD6","energy":-231.56191516,"energy_per_atom":-6.432275421111111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-202.26591516,"band_gap":2.7834,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001428,"is_theoretical":false,"updated_at":"2021-11-28T01:37:42.790000Z","spacegroup":14},{"id":"mp-10816","created_at":"2022-09-04T14:46:52.125130Z","structure_string":"Nd2 Ag2 As4\n1.0\n4.065916 0.000000 0.000000\n0.000000 4.065916 0.000000\n0.000000 0.000000 10.659906\nNd Ag As\n2 2 4\ndirect\n0.000000 0.500000 0.270612 Nd\n0.500000 0.000000 0.729388 Nd\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.821191 As\n0.500000 0.000000 0.178809 As\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.500000 As\n","nsites":8,"nelements":3,"elements":["Nd","Ag","As"],"chemical_system":"Ag-As-Nd","density":7.575034593664034,"density_atomic":0.045396232101212526,"volume":176.22607933988252,"volume_molar":13.265728192096256,"formula_full":"Nd2 Ag2 As4","formula_reduced":"NdAgAs2","formula_anonymous":"ABC2","energy":-39.98844401,"energy_per_atom":-4.99855550125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.98844401,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.39e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:39.776000Z","spacegroup":129}]}