{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=10215","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_stable&page=10213","results":[{"id":"mp-1247507","created_at":"2022-09-04T14:45:53.953791Z","structure_string":"Mg2 Sc2 Mo2 S8\n1.0\n6.462751 0.000066 3.731218\n2.162600 6.116768 3.716866\n-0.008378 -0.023501 7.476946\nMg Sc Mo S\n2 2 2 8\ndirect\n0.872467 0.877528 0.877526 Mg\n0.127544 0.122462 0.122458 Mg\n0.500006 0.500147 0.499819 Sc\n0.000089 0.499906 0.500085 Sc\n0.499974 0.499987 0.000032 Mo\n0.499948 0.999990 0.500081 Mo\n0.730431 0.745649 0.745696 S\n0.261113 0.252908 0.724865 S\n0.261112 0.724908 0.252863 S\n0.721796 0.254293 0.254332 S\n0.738857 0.275107 0.747143 S\n0.278233 0.745614 0.745685 S\n0.269550 0.254290 0.254361 S\n0.738883 0.747207 0.275056 S\n","nsites":14,"nelements":4,"elements":["Mg","Sc","Mo","S"],"chemical_system":"Mg-Mo-S-Sc","density":3.2910634320943597,"density_atomic":0.0472753695780344,"volume":296.1372935835246,"volume_molar":12.738431901753069,"formula_full":"Mg2 Sc2 Mo2 S8","formula_reduced":"MgScMoS4","formula_anonymous":"ABCD4","energy":-91.26052565,"energy_per_atom":-6.518608975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.23652565,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9664606,"is_theoretical":true,"updated_at":"2021-11-28T01:37:11.908000Z","spacegroup":74},{"id":"mp-861512","created_at":"2022-09-04T14:45:53.998206Z","structure_string":"Pr4 Cr4 Se12\n1.0\n3.984282 0.000000 0.000000\n0.000000 8.173562 0.000000\n0.000000 0.000000 13.796982\nPr Cr Se\n4 4 12\ndirect\n0.250000 0.903458 0.328913 Pr\n0.750000 0.596542 0.828913 Pr\n0.250000 0.403458 0.171087 Pr\n0.750000 0.096542 0.671087 Pr\n0.250000 0.661108 0.551541 Cr\n0.750000 0.838892 0.051541 Cr\n0.250000 0.161108 0.948459 Cr\n0.750000 0.338892 0.448459 Cr\n0.750000 0.986316 0.891838 Se\n0.250000 0.013684 0.108162 Se\n0.750000 0.486316 0.608162 Se\n0.250000 0.810258 0.711779 Se\n0.750000 0.689742 0.211779 Se\n0.250000 0.310258 0.788221 Se\n0.750000 0.189742 0.288221 Se\n0.250000 0.657490 0.996663 Se\n0.750000 0.842510 0.496663 Se\n0.250000 0.157490 0.503337 Se\n0.750000 0.342510 0.003337 Se\n0.250000 0.513684 0.391838 Se\n","nsites":20,"nelements":3,"elements":["Pr","Cr","Se"],"chemical_system":"Cr-Pr-Se","density":6.353507564624519,"density_atomic":0.04451275424805624,"volume":449.30942463245464,"volume_molar":13.529022999656267,"formula_full":"Pr4 Cr4 Se12","formula_reduced":"PrCrSe3","formula_anonymous":"ABC3","energy":-129.58816543999998,"energy_per_atom":-6.479408271999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-123.92416544,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0037028,"is_theoretical":true,"updated_at":"2021-11-28T01:37:12.671000Z","spacegroup":62},{"id":"mp-1030284","created_at":"2022-09-04T14:45:54.010447Z","structure_string":"Te4 Mo3 W1 Se2 S2\n1.0\n1.699003 -2.942759 0.000000\n1.699003 2.942759 0.000000\n0.000000 0.000000 38.697590\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.705981 Te\n0.333333 0.666667 0.045508 Te\n0.333333 0.666667 0.142380 Te\n0.000000 0.000000 0.609120 Te\n0.000000 0.000000 0.093911 Mo\n0.333333 0.666667 0.281783 Mo\n0.333333 0.666667 0.657580 Mo\n0.000000 0.000000 0.469638 W\n0.333333 0.666667 0.426817 Se\n0.333333 0.666667 0.512454 Se\n0.000000 0.000000 0.320595 S\n0.000000 0.000000 0.242980 S\n","nsites":12,"nelements":5,"elements":["Te","Mo","W","Se","S"],"chemical_system":"Mo-S-Se-Te-W","density":5.167167068487043,"density_atomic":0.03101119408786809,"volume":386.9570441563399,"volume_molar":19.419248233191784,"formula_full":"Te4 Mo3 W1 Se2 S2","formula_reduced":"Te4Mo3W(SeS)2","formula_anonymous":"AB2C2D3E4","energy":-82.21549835,"energy_per_atom":-6.851291529166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-78.57749835,"band_gap":1.5919999999999996,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001391,"is_theoretical":true,"updated_at":"2021-11-28T01:37:11.257000Z","spacegroup":156},{"id":"mp-651279","created_at":"2022-09-04T14:45:54.117341Z","structure_string":"Co8 Si2 C28 O28\n1.0\n6.295085 6.843061 0.000000\n-6.295085 6.843061 0.000000\n0.000000 2.323865 12.194487\nCo Si C O\n8 2 28 28\ndirect\n0.958475 0.271166 0.837562 Co\n0.728834 0.041525 0.662438 Co\n0.693326 0.314593 0.918453 Co\n0.271166 0.958475 0.337562 Co\n0.314593 0.693326 0.418453 Co\n0.041525 0.728834 0.162438 Co\n0.306674 0.685407 0.081547 Co\n0.685407 0.306674 0.581547 Co\n0.760838 0.239162 0.750000 Si\n0.239162 0.760838 0.250000 Si\n0.506024 0.340283 0.650004 C\n0.924306 0.860654 0.224582 C\n0.226833 0.530293 0.444895 C\n0.075694 0.139346 0.775418 C\n0.834678 0.149709 0.941654 C\n0.139346 0.075694 0.275418 C\n0.052785 0.310517 0.944790 C\n0.659717 0.493976 0.849996 C\n0.947215 0.689483 0.055210 C\n0.362870 0.713047 0.549570 C\n0.469707 0.773167 0.055105 C\n0.997073 0.436981 0.750422 C\n0.530293 0.226833 0.944895 C\n0.165322 0.850291 0.058346 C\n0.860654 0.924306 0.724582 C\n0.436981 0.997073 0.250422 C\n0.340283 0.506024 0.150004 C\n0.637130 0.286953 0.450430 C\n0.002927 0.563019 0.249578 C\n0.563019 0.002927 0.749578 C\n0.493976 0.659717 0.349996 C\n0.773167 0.469707 0.555105 C\n0.310517 0.052785 0.444790 C\n0.286953 0.637130 0.950430 C\n0.850291 0.165322 0.558346 C\n0.713047 0.362870 0.049570 C\n0.149709 0.834678 0.441654 C\n0.689483 0.947215 0.555210 C\n0.159878 0.058756 0.734131 O\n0.457486 0.967939 0.803861 O\n0.337205 0.112507 0.514419 O\n0.965895 0.163256 0.505306 O\n0.112507 0.337205 0.014419 O\n0.840122 0.941244 0.265869 O\n0.822440 0.581914 0.532686 O\n0.581914 0.822440 0.032686 O\n0.836744 0.034105 0.994694 O\n0.389178 0.360517 0.693827 O\n0.058756 0.159878 0.234131 O\n0.610822 0.639483 0.306173 O\n0.418086 0.177560 0.967314 O\n0.606840 0.272616 0.365625 O\n0.272616 0.606840 0.865625 O\n0.032061 0.542514 0.696139 O\n0.393160 0.727384 0.634375 O\n0.887493 0.662795 0.985581 O\n0.360517 0.389178 0.193827 O\n0.034105 0.836744 0.494694 O\n0.662795 0.887493 0.485581 O\n0.941244 0.840122 0.765869 O\n0.727384 0.393160 0.134375 O\n0.967939 0.457486 0.303861 O\n0.542514 0.032061 0.196139 O\n0.163256 0.965895 0.005306 O\n0.177560 0.418086 0.467314 O\n0.639483 0.610822 0.806173 O\n","nsites":66,"nelements":4,"elements":["Co","Si","C","O"],"chemical_system":"C-Co-O-Si","density":2.0735317886719313,"density_atomic":0.06282006694360594,"volume":1050.6197018103899,"volume_molar":9.586332923532417,"formula_full":"Co8 Si2 C28 O28","formula_reduced":"Co4Si(CO)14","formula_anonymous":"AB4C14D14","energy":-515.49917465,"energy_per_atom":-7.81059355530303,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-483.30117465,"band_gap":2.5423,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026469,"is_theoretical":false,"updated_at":"2021-11-28T01:37:11.881000Z","spacegroup":15},{"id":"mp-770743","created_at":"2022-09-04T14:45:53.717086Z","structure_string":"Li8 Hf8 O20\n1.0\n3.896357 0.000000 0.000000\n0.000000 10.264808 0.000000\n0.000000 6.999425 10.891327\nLi Hf O\n8 8 20\ndirect\n0.260126 0.049070 0.045850 Li\n0.298709 0.925199 0.328363 Li\n0.798709 0.074801 0.171637 Li\n0.760126 0.950930 0.454150 Li\n0.239874 0.049070 0.545850 Li\n0.201291 0.925199 0.828363 Li\n0.701291 0.074801 0.671637 Li\n0.739874 0.950930 0.954150 Li\n0.678319 0.331353 0.852666 Hf\n0.868135 0.666375 0.366422 Hf\n0.178319 0.668647 0.647334 Hf\n0.631865 0.666375 0.866422 Hf\n0.368135 0.333625 0.133578 Hf\n0.821681 0.331353 0.352666 Hf\n0.131865 0.333625 0.633578 Hf\n0.321681 0.668647 0.147334 Hf\n0.746150 0.118940 0.983472 O\n0.169231 0.384044 0.787047 O\n0.347463 0.698697 0.298135 O\n0.118305 0.586032 0.535092 O\n0.618305 0.413968 0.964908 O\n0.806921 0.874378 0.336589 O\n0.669231 0.615956 0.712953 O\n0.246150 0.881060 0.516528 O\n0.306921 0.125622 0.163411 O\n0.152537 0.698697 0.798135 O\n0.847463 0.301303 0.201865 O\n0.693079 0.874378 0.836589 O\n0.753850 0.118940 0.483472 O\n0.330769 0.384044 0.287047 O\n0.193079 0.125622 0.663411 O\n0.381695 0.586032 0.035092 O\n0.881695 0.413968 0.464908 O\n0.652537 0.301303 0.701865 O\n0.830769 0.615956 0.212953 O\n0.253850 0.881060 0.016528 O\n","nsites":36,"nelements":3,"elements":["Li","Hf","O"],"chemical_system":"Hf-Li-O","density":6.874790410257817,"density_atomic":0.0826441526160955,"volume":435.60250617160733,"volume_molar":7.2868322432616335,"formula_full":"Li8 Hf8 O20","formula_reduced":"Li2Hf2O5","formula_anonymous":"A2B2C5","energy":-315.01063755,"energy_per_atom":-8.7502954875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-301.27063755,"band_gap":3.7045,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.92e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:11.302000Z","spacegroup":14},{"id":"mp-771073","created_at":"2022-09-04T14:45:53.731020Z","structure_string":"Li4 Mn3 Co3 Cu2 O16\n1.0\n2.868969 4.972155 0.000000\n-2.868969 4.972155 0.000000\n0.000000 0.024767 9.549548\nLi Mn Co Cu O\n4 3 3 2 16\ndirect\n0.664916 0.664916 0.899718 Li\n0.004441 0.004441 0.998062 Li\n0.005382 0.005382 0.493826 Li\n0.331706 0.331706 0.394330 Li\n0.830803 0.830803 0.214185 Mn\n0.661718 0.169484 0.715525 Mn\n0.169484 0.661718 0.715525 Mn\n0.830609 0.338182 0.213321 Co\n0.338182 0.830609 0.213321 Co\n0.168784 0.168784 0.712232 Co\n0.666883 0.666883 0.483415 Cu\n0.332382 0.332382 0.996681 Cu\n0.843616 0.323860 0.607415 O\n0.516277 0.516277 0.324988 O\n0.667119 0.667119 0.108587 O\n0.999894 0.999894 0.308665 O\n0.001517 0.001517 0.811360 O\n0.323860 0.843616 0.607415 O\n0.961418 0.515185 0.333521 O\n0.515185 0.961418 0.333521 O\n0.159093 0.159093 0.107897 O\n0.841854 0.841854 0.605146 O\n0.475932 0.036145 0.831356 O\n0.036145 0.475932 0.831356 O\n0.334018 0.334018 0.608072 O\n0.680750 0.160034 0.102770 O\n0.482241 0.482241 0.833226 O\n0.160034 0.680750 0.102770 O\n","nsites":28,"nelements":5,"elements":["Li","Mn","Co","Cu","O"],"chemical_system":"Co-Cu-Li-Mn-O","density":4.586160600225979,"density_atomic":0.10277197566005178,"volume":272.44781293898785,"volume_molar":5.8597109974026225,"formula_full":"Li4 Mn3 Co3 Cu2 O16","formula_reduced":"Li4Mn3Co3(CuO8)2","formula_anonymous":"A2B3C3D4E16","energy":-183.74353084,"energy_per_atom":-6.562268958571429,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-162.83353084,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.542351,"is_theoretical":true,"updated_at":"2021-11-28T01:37:12.918000Z","spacegroup":8},{"id":"mp-571370","created_at":"2022-09-04T14:45:53.735904Z","structure_string":"Fe8 Ni4 P4\n1.0\n-4.477138 4.477138 2.191596\n4.477138 -4.477138 2.191596\n4.477138 4.477138 -2.191596\nFe Ni P\n8 4 4\ndirect\n0.151758 0.337498 0.028606 Fe\n0.049466 0.379135 0.392920 Fe\n0.876847 0.848242 0.185740 Fe\n0.662502 0.691108 0.814260 Fe\n0.986215 0.656546 0.607080 Fe\n0.308892 0.123153 0.971394 Fe\n0.343454 0.950534 0.329669 Fe\n0.620865 0.013785 0.670331 Fe\n0.468583 0.421270 0.390747 Ni\n0.922164 0.531417 0.952688 Ni\n0.578730 0.969476 0.047312 Ni\n0.030524 0.077836 0.609253 Ni\n0.466976 0.221032 0.661642 P\n0.778968 0.440610 0.245944 P\n0.559390 0.805334 0.338358 P\n0.194666 0.533024 0.754056 P\n","nsites":16,"nelements":3,"elements":["Fe","Ni","P"],"chemical_system":"Fe-Ni-P","density":7.611227757467382,"density_atomic":0.09105389542136598,"volume":175.72010429600542,"volume_molar":6.613820015202659,"formula_full":"Fe8 Ni4 P4","formula_reduced":"Fe2NiP","formula_anonymous":"ABC2","energy":-118.66994969,"energy_per_atom":-7.416871855625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-118.66994969,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.8947454,"is_theoretical":false,"updated_at":"2021-11-28T01:37:12.098000Z","spacegroup":82},{"id":"mp-1078540","created_at":"2022-09-04T14:45:53.743698Z","structure_string":"Ni6 Ge2 B1\n1.0\n3.101056 -5.371186 0.000000\n3.101056 5.371186 0.000000\n0.000000 0.000000 2.956286\nNi Ge B\n6 2 1\ndirect\n0.764828 0.764828 0.000000 Ni\n0.235172 0.000000 0.000000 Ni\n0.000000 0.235172 0.000000 Ni\n0.380492 0.380492 0.500000 Ni\n0.619508 0.000000 0.500000 Ni\n0.000000 0.619508 0.500000 Ni\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 B\n","nsites":9,"nelements":3,"elements":["Ni","Ge","B"],"chemical_system":"B-Ge-Ni","density":8.569814823897165,"density_atomic":0.09138738832205945,"volume":98.4818601915068,"volume_molar":6.589684715332162,"formula_full":"Ni6 Ge2 B1","formula_reduced":"Ni6Ge2B","formula_anonymous":"AB2C6","energy":-53.39742897,"energy_per_atom":-5.933047663333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.39742897,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009711,"is_theoretical":true,"updated_at":"2021-11-28T01:37:15.111000Z","spacegroup":189},{"id":"mp-1173842","created_at":"2022-09-04T14:45:53.778363Z","structure_string":"Na2 Ca2 Mg6 Fe12 P18 O72\n1.0\n6.275845 5.952528 0.000000\n-6.275845 5.952528 0.000000\n0.000000 4.256726 17.696197\nNa Ca Mg Fe P O\n2 2 6 12 18 72\ndirect\n0.256870 0.743130 0.250000 Na\n0.743130 0.256870 0.750000 Na\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.653157 0.678271 0.585646 Mg\n0.346843 0.321729 0.414354 Mg\n0.968330 0.031670 0.250000 Mg\n0.678271 0.653157 0.085646 Mg\n0.321729 0.346843 0.914354 Mg\n0.031670 0.968330 0.750000 Mg\n0.019728 0.824845 0.543645 Fe\n0.501940 0.317111 0.623602 Fe\n0.498060 0.682889 0.376398 Fe\n0.980272 0.175155 0.456355 Fe\n0.358492 0.161027 0.208761 Fe\n0.838973 0.641508 0.291239 Fe\n0.824845 0.019728 0.043645 Fe\n0.317111 0.501940 0.123602 Fe\n0.682889 0.498060 0.876398 Fe\n0.175155 0.980272 0.956355 Fe\n0.161027 0.358492 0.708761 Fe\n0.641508 0.838973 0.791239 Fe\n0.310135 0.592024 0.540642 P\n0.202505 0.127668 0.583223 P\n0.748478 0.027708 0.624513 P\n0.251522 0.972292 0.375487 P\n0.797495 0.872332 0.416777 P\n0.689865 0.407976 0.459358 P\n0.640454 0.919997 0.208899 P\n0.544396 0.455604 0.250000 P\n0.080003 0.359546 0.291101 P\n0.592024 0.310135 0.040642 P\n0.127668 0.202505 0.083223 P\n0.027708 0.748478 0.124513 P\n0.972292 0.251522 0.875487 P\n0.872332 0.797495 0.916777 P\n0.407976 0.689865 0.959358 P\n0.919997 0.640454 0.708899 P\n0.455604 0.544396 0.750000 P\n0.359546 0.080003 0.791101 P\n0.863223 0.696645 0.631422 O\n0.299258 0.444489 0.605394 O\n0.105183 0.164527 0.657087 O\n0.184414 0.951266 0.578439 O\n0.145319 0.649046 0.540195 O\n0.627472 0.913607 0.604103 O\n0.431821 0.717008 0.551908 O\n0.686208 0.191787 0.628589 O\n0.381868 0.159152 0.582883 O\n0.364986 0.534056 0.463644 O\n0.165911 0.229812 0.509927 O\n0.899556 0.041214 0.562482 O\n0.100444 0.958786 0.437518 O\n0.834089 0.770188 0.490073 O\n0.635014 0.465944 0.536356 O\n0.618132 0.840848 0.417117 O\n0.313792 0.808213 0.371411 O\n0.568179 0.282992 0.448092 O\n0.372528 0.086393 0.395897 O\n0.854681 0.350954 0.459805 O\n0.815586 0.048734 0.421561 O\n0.202607 0.030092 0.297000 O\n0.894817 0.835473 0.342913 O\n0.700742 0.555511 0.394606 O\n0.627942 0.770747 0.273238 O\n0.440278 0.500564 0.322022 O\n0.136777 0.303355 0.368578 O\n0.508652 0.279600 0.251289 O\n0.470502 0.970406 0.207916 O\n0.955938 0.243752 0.278631 O\n0.756248 0.044062 0.221369 O\n0.029594 0.529498 0.292084 O\n0.720400 0.491348 0.248711 O\n0.696645 0.863223 0.131422 O\n0.499436 0.559722 0.177978 O\n0.229253 0.372058 0.226762 O\n0.444489 0.299258 0.105394 O\n0.164527 0.105183 0.157087 O\n0.969908 0.797393 0.203000 O\n0.951266 0.184414 0.078439 O\n0.649046 0.145319 0.040195 O\n0.913607 0.627472 0.104103 O\n0.717008 0.431821 0.051908 O\n0.191787 0.686208 0.128589 O\n0.159152 0.381868 0.082883 O\n0.534056 0.364986 0.963644 O\n0.229812 0.165911 0.009927 O\n0.041214 0.899556 0.062482 O\n0.958786 0.100444 0.937518 O\n0.770188 0.834089 0.990073 O\n0.465944 0.635014 0.036356 O\n0.840848 0.618132 0.917117 O\n0.808213 0.313792 0.871411 O\n0.282992 0.568179 0.948092 O\n0.086393 0.372528 0.895897 O\n0.350954 0.854681 0.959805 O\n0.048734 0.815586 0.921561 O\n0.030092 0.202607 0.797000 O\n0.835473 0.894817 0.842913 O\n0.555511 0.700742 0.894606 O\n0.770747 0.627942 0.773238 O\n0.500564 0.440278 0.822022 O\n0.303355 0.136777 0.868578 O\n0.279600 0.508652 0.751289 O\n0.970406 0.470502 0.707916 O\n0.243752 0.955938 0.778631 O\n0.044062 0.756248 0.721369 O\n0.529498 0.029594 0.792084 O\n0.491348 0.720400 0.748711 O\n0.559722 0.499436 0.677978 O\n0.372058 0.229253 0.726762 O\n0.797393 0.969908 0.703000 O\n","nsites":112,"nelements":6,"elements":["Na","Ca","Mg","Fe","P","O"],"chemical_system":"Ca-Fe-Mg-Na-O-P","density":3.3302120122867613,"density_atomic":0.0847099502715523,"volume":1322.1587268197509,"volume_molar":7.109130321402613,"formula_full":"Na2 Ca2 Mg6 Fe12 P18 O72","formula_reduced":"NaCaMg3Fe6(PO4)9","formula_anonymous":"ABC3D6E9F36","energy":-861.09948792,"energy_per_atom":-7.688388285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-784.56348792,"band_gap":2.1426,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":60.0000002,"is_theoretical":true,"updated_at":"2021-11-28T01:37:13.165000Z","spacegroup":15},{"id":"mp-758175","created_at":"2022-09-04T14:45:53.793545Z","structure_string":"Li2 V4 C8 O24\n1.0\n5.997723 4.508922 0.000000\n-5.997723 4.508922 0.000000\n0.000000 4.253652 7.623401\nLi V C O\n2 4 8 24\ndirect\n0.250543 0.997812 0.999368 Li\n0.997812 0.250543 0.499368 Li\n0.750365 0.995539 0.999642 V\n0.504864 0.249793 0.500234 V\n0.995539 0.750365 0.499642 V\n0.249793 0.504864 0.000234 V\n0.451032 0.563853 0.245730 C\n0.048319 0.435818 0.756899 C\n0.939610 0.547440 0.259000 C\n0.435818 0.048319 0.256899 C\n0.059904 0.953274 0.738622 C\n0.563853 0.451032 0.745730 C\n0.953274 0.059904 0.238622 C\n0.547440 0.939610 0.759000 C\n0.493220 0.032135 0.106447 O\n0.601463 0.715926 0.106267 O\n0.479418 0.510183 0.386725 O\n0.032135 0.493220 0.606447 O\n0.894105 0.278867 0.887586 O\n0.019033 0.718671 0.269042 O\n0.526716 0.203864 0.275569 O\n0.285586 0.474460 0.234943 O\n0.790007 0.981091 0.222022 O\n0.191895 0.119369 0.605153 O\n0.715926 0.601463 0.606267 O\n0.002991 0.956451 0.895342 O\n0.992611 0.534592 0.110222 O\n0.812322 0.386860 0.401186 O\n0.278867 0.894105 0.387586 O\n0.718671 0.019033 0.769042 O\n0.203864 0.526716 0.775569 O\n0.981091 0.790007 0.722022 O\n0.474460 0.285586 0.734943 O\n0.119369 0.191895 0.105153 O\n0.956451 0.002991 0.395342 O\n0.534592 0.992611 0.610222 O\n0.386860 0.812322 0.901186 O\n0.510183 0.479418 0.886725 O\n","nsites":38,"nelements":4,"elements":["Li","V","C","O"],"chemical_system":"C-Li-O-V","density":2.8099065996315655,"density_atomic":0.09216068824087348,"volume":412.32330970318117,"volume_molar":6.534392130688502,"formula_full":"Li2 V4 C8 O24","formula_reduced":"LiV2(CO3)4","formula_anonymous":"AB2C4D12","energy":-309.72675163,"energy_per_atom":-8.150703990263159,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-286.43875163,"band_gap":0.8400999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.9998759,"is_theoretical":true,"updated_at":"2021-11-28T01:37:11.156000Z","spacegroup":9},{"id":"mp-707289","created_at":"2022-09-04T14:45:53.797250Z","structure_string":"H20 C32 N4 O8\n1.0\n7.728457 0.000000 0.000000\n0.000000 3.854092 0.000000\n0.000000 3.269560 23.116824\nH C N O\n20 32 4 8\ndirect\n0.932965 0.957524 0.449374 H\n0.567035 0.957524 0.949374 H\n0.067035 0.042476 0.550626 H\n0.432965 0.042476 0.050626 H\n0.750279 0.020606 0.359946 H\n0.749721 0.020606 0.859946 H\n0.249721 0.979394 0.640054 H\n0.250279 0.979394 0.140054 H\n0.865663 0.861842 0.268172 H\n0.634337 0.861842 0.768172 H\n0.134337 0.138158 0.731828 H\n0.365663 0.138158 0.231828 H\n0.161588 0.610285 0.263519 H\n0.338412 0.610285 0.763519 H\n0.838412 0.389715 0.736481 H\n0.661588 0.389715 0.236481 H\n0.539817 0.460450 0.444868 H\n0.960183 0.460450 0.944868 H\n0.460183 0.539550 0.555132 H\n0.039817 0.539550 0.055132 H\n0.983041 0.881600 0.409267 C\n0.516959 0.881600 0.909267 C\n0.016959 0.118400 0.590733 C\n0.483041 0.118400 0.090733 C\n0.881470 0.917115 0.358930 C\n0.618530 0.917115 0.858930 C\n0.118530 0.082885 0.641070 C\n0.381470 0.082885 0.141070 C\n0.946231 0.826379 0.306920 C\n0.553769 0.826379 0.806920 C\n0.053769 0.173621 0.693080 C\n0.446231 0.173621 0.193080 C\n0.113611 0.689392 0.303647 C\n0.386389 0.689392 0.803647 C\n0.886389 0.310608 0.696353 C\n0.613611 0.310608 0.196353 C\n0.213364 0.654266 0.353596 C\n0.286636 0.654266 0.853596 C\n0.786636 0.345734 0.646404 C\n0.713364 0.345734 0.146404 C\n0.149130 0.749449 0.405451 C\n0.350870 0.749449 0.905451 C\n0.850870 0.250551 0.594549 C\n0.649130 0.250551 0.094549 C\n0.392579 0.517573 0.364610 C\n0.107421 0.517573 0.864610 C\n0.607421 0.482427 0.635390 C\n0.892579 0.482427 0.135390 C\n0.286402 0.672658 0.450238 C\n0.213598 0.672658 0.950238 C\n0.713598 0.327342 0.549762 C\n0.786402 0.327342 0.049762 C\n0.426464 0.539937 0.423060 N\n0.073536 0.539937 0.923060 N\n0.573536 0.460063 0.576940 N\n0.926464 0.460063 0.076940 N\n0.493297 0.403498 0.331302 O\n0.006703 0.403498 0.831302 O\n0.506703 0.596502 0.668698 O\n0.993297 0.596502 0.168698 O\n0.281878 0.712077 0.501783 O\n0.218122 0.712077 0.001783 O\n0.718122 0.287923 0.498217 O\n0.781878 0.287923 0.998217 O\n","nsites":64,"nelements":4,"elements":["H","C","N","O"],"chemical_system":"C-H-N-O","density":1.4192851095204018,"density_atomic":0.09294733351339171,"volume":688.5619800032131,"volume_molar":6.47908932119321,"formula_full":"H20 C32 N4 O8","formula_reduced":"H5C8NO2","formula_anonymous":"AB2C5D8","energy":-458.6933466,"energy_per_atom":-7.167083540625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-451.7533466,"band_gap":2.7989,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":6.92e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:10.218000Z","spacegroup":14},{"id":"mp-7814","created_at":"2022-09-04T14:45:53.798031Z","structure_string":"Ta2 C1 S2\n1.0\n9.668368 -1.643348 0.000000\n9.668368 1.643348 0.000000\n9.389046 0.000000 2.832624\nTa C S\n2 1 2\ndirect\n0.625665 0.625665 0.625665 Ta\n0.374335 0.374335 0.374335 Ta\n0.000000 0.000000 0.000000 C\n0.764162 0.764162 0.764162 S\n0.235838 0.235838 0.235838 S\n","nsites":5,"nelements":3,"elements":["Ta","C","S"],"chemical_system":"C-S-Ta","density":8.080862535327947,"density_atomic":0.05554799213149134,"volume":90.01225441532014,"volume_molar":10.841329324279789,"formula_full":"Ta2 C1 S2","formula_reduced":"Ta2CS2","formula_anonymous":"AB2C2","energy":-46.89685609,"energy_per_atom":-9.379371218,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.89085609,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.03e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:14.415000Z","spacegroup":166}]}