{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=64","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=62","results":[{"id":"mp-707227","created_at":"2022-09-04T14:46:52.852069Z","structure_string":"K10 H6 S10 O28\n1.0\n2.992108 10.357671 0.000000\n-2.992108 10.357671 0.000000\n0.000000 3.756447 14.533062\nK H S O\n10 6 10 28\ndirect\n0.500000 0.500000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.722211 0.722211 0.885961 K\n0.277789 0.277789 0.114039 K\n0.923939 0.923939 0.697485 K\n0.076061 0.076061 0.302515 K\n0.084805 0.084805 0.784479 K\n0.915195 0.915195 0.215521 K\n0.292942 0.292942 0.628840 K\n0.707058 0.707058 0.371160 K\n0.613784 0.613784 0.643240 H\n0.386216 0.386216 0.356760 H\n0.094214 0.094214 0.074145 H\n0.905786 0.905786 0.925855 H\n0.168522 0.168522 0.534536 H\n0.831478 0.831478 0.465464 H\n0.340801 0.340801 0.843102 S\n0.659199 0.659199 0.156898 S\n0.454741 0.454741 0.788014 S\n0.545259 0.545259 0.211986 S\n0.678263 0.678263 0.651259 S\n0.321737 0.321737 0.348741 S\n0.129771 0.129771 0.984669 S\n0.870229 0.870229 0.015331 S\n0.107083 0.107083 0.517426 S\n0.892917 0.892917 0.482574 S\n0.117950 0.532994 0.795277 O\n0.532994 0.117950 0.795277 O\n0.882050 0.467006 0.204723 O\n0.467006 0.882050 0.204723 O\n0.273189 0.686478 0.823443 O\n0.686478 0.273189 0.823443 O\n0.726811 0.313522 0.176557 O\n0.313522 0.726811 0.176557 O\n0.466408 0.466408 0.686353 O\n0.533592 0.533592 0.313647 O\n0.889116 0.478381 0.703178 O\n0.478381 0.889116 0.703178 O\n0.110884 0.521619 0.296822 O\n0.521619 0.110884 0.296822 O\n0.721111 0.721111 0.557780 O\n0.278889 0.278889 0.442220 O\n0.903844 0.313933 0.944748 O\n0.313933 0.903844 0.944748 O\n0.096156 0.686067 0.055252 O\n0.686067 0.096156 0.055252 O\n0.200646 0.200646 0.984021 O\n0.799354 0.799354 0.015979 O\n0.900849 0.308668 0.463159 O\n0.308668 0.900849 0.463159 O\n0.099151 0.691332 0.536841 O\n0.691332 0.099151 0.536841 O\n0.058695 0.058695 0.607334 O\n0.941305 0.941305 0.392666 O\n","nsites":54,"nelements":4,"elements":["K","H","S","O"],"chemical_system":"H-K-O-S","density":2.1487996402130873,"density_atomic":0.05994697328477771,"volume":900.7961043082751,"volume_molar":10.045779511489027,"formula_full":"K10 H6 S10 O28","formula_reduced":"K5H3S5O14","formula_anonymous":"A3B5C5D14","energy":-310.50075804,"energy_per_atom":-5.7500140377777775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-291.26475804,"band_gap":3.6559,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003939,"is_theoretical":false,"updated_at":"2021-11-28T01:37:39.787000Z","spacegroup":12},{"id":"mp-1197720","created_at":"2022-09-04T14:46:31.100229Z","structure_string":"Tm4 Ga6 Fe28\n1.0\n4.256892 -7.373154 0.000000\n4.256892 7.373154 0.000000\n0.000000 0.000000 8.252753\nTm Ga Fe\n4 6 28\ndirect\n0.000000 0.000000 0.250000 Tm\n0.000000 0.000000 0.750000 Tm\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.333333 0.666667 0.388719 Fe\n0.666667 0.333333 0.611281 Fe\n0.666667 0.333333 0.888719 Fe\n0.333333 0.666667 0.111281 Fe\n0.321221 0.347571 0.250000 Fe\n0.652429 0.973650 0.250000 Fe\n0.026350 0.678779 0.250000 Fe\n0.652429 0.678779 0.250000 Fe\n0.026350 0.347571 0.250000 Fe\n0.321221 0.973650 0.250000 Fe\n0.678779 0.652429 0.750000 Fe\n0.347571 0.026350 0.750000 Fe\n0.973650 0.321221 0.750000 Fe\n0.347571 0.321221 0.750000 Fe\n0.973650 0.652429 0.750000 Fe\n0.678779 0.026350 0.750000 Fe\n0.164813 0.835187 0.513021 Fe\n0.164813 0.329626 0.513021 Fe\n0.670374 0.835187 0.513021 Fe\n0.835187 0.164813 0.486979 Fe\n0.835187 0.670374 0.486979 Fe\n0.329626 0.164813 0.486979 Fe\n0.835187 0.164813 0.013021 Fe\n0.835187 0.670374 0.013021 Fe\n0.329626 0.164813 0.013021 Fe\n0.164813 0.835187 0.986979 Fe\n0.164813 0.329626 0.986979 Fe\n0.670374 0.835187 0.986979 Fe\n","nsites":38,"nelements":3,"elements":["Tm","Ga","Fe"],"chemical_system":"Fe-Ga-Tm","density":8.518948000352124,"density_atomic":0.07335146918241324,"volume":518.0536998584192,"volume_molar":8.209979741542613,"formula_full":"Tm4 Ga6 Fe28","formula_reduced":"Tm2Ga3Fe14","formula_anonymous":"A2B3C14","energy":-277.6784911,"energy_per_atom":-7.307328713157894,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-277.6784911,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":57.0206556,"is_theoretical":false,"updated_at":"2021-11-28T01:37:34.819000Z","spacegroup":194},{"id":"mp-2136","created_at":"2022-09-04T14:46:31.113622Z","structure_string":"Sb8 O12\n1.0\n5.192915 0.000000 0.000000\n0.000000 5.515491 0.000000\n0.000000 0.000000 12.622662\nSb O\n8 12\ndirect\n0.946754 0.176837 0.872937 Sb\n0.446754 0.323163 0.127063 Sb\n0.553246 0.176837 0.627063 Sb\n0.053246 0.323163 0.372937 Sb\n0.053246 0.823163 0.127063 Sb\n0.553246 0.676837 0.872937 Sb\n0.446754 0.823163 0.372937 Sb\n0.946754 0.676837 0.627063 Sb\n0.750000 0.015546 0.750000 O\n0.250000 0.484454 0.250000 O\n0.250000 0.984454 0.250000 O\n0.750000 0.515546 0.750000 O\n0.849997 0.853735 0.941990 O\n0.349997 0.646265 0.058010 O\n0.650003 0.853735 0.558010 O\n0.150003 0.646265 0.441990 O\n0.150003 0.146265 0.058010 O\n0.650003 0.353735 0.941990 O\n0.349997 0.146265 0.441990 O\n0.849997 0.353735 0.558010 O\n","nsites":20,"nelements":2,"elements":["Sb","O"],"chemical_system":"O-Sb","density":5.355850121311344,"density_atomic":0.055320188124011085,"volume":361.53167005083327,"volume_molar":10.88597303121997,"formula_full":"Sb8 O12","formula_reduced":"Sb2O3","formula_anonymous":"A2B3","energy":-127.44229202,"energy_per_atom":-6.372114601,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.19829202,"band_gap":2.2239000000000004,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0006494,"is_theoretical":false,"updated_at":"2021-11-28T01:37:32.248000Z","spacegroup":56},{"id":"mp-1104570","created_at":"2022-09-04T14:46:52.861973Z","structure_string":"Yb2 In8 Au4\n1.0\n4.615728 0.000000 0.000000\n0.000000 7.765576 0.000000\n0.000000 2.956327 9.273350\nYb In Au\n2 8 4\ndirect\n0.750000 0.832758 0.788370 Yb\n0.250000 0.167242 0.211630 Yb\n0.250000 0.096480 0.877169 In\n0.750000 0.903520 0.122831 In\n0.250000 0.104745 0.571794 In\n0.750000 0.895255 0.428206 In\n0.250000 0.537600 0.367752 In\n0.750000 0.462400 0.632248 In\n0.250000 0.504680 0.870912 In\n0.750000 0.495320 0.129088 In\n0.250000 0.726876 0.058120 Au\n0.750000 0.273124 0.941880 Au\n0.250000 0.724442 0.580316 Au\n0.750000 0.275558 0.419684 Au\n","nsites":14,"nelements":3,"elements":["Yb","In","Au"],"chemical_system":"Au-In-Yb","density":10.253677916049579,"density_atomic":0.04211894665039108,"volume":332.3919782754113,"volume_molar":14.297937719067065,"formula_full":"Yb2 In8 Au4","formula_reduced":"Yb(In2Au)2","formula_anonymous":"AB2C4","energy":-43.92246517,"energy_per_atom":-3.137318940714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.92246517,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.38e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:39.526000Z","spacegroup":11},{"id":"mp-554574","created_at":"2022-09-04T14:46:29.237669Z","structure_string":"Sb8 Au2 Xe8 F44\n1.0\n8.159569 0.000000 0.000000\n-0.759639 9.396798 0.000000\n-0.837388 -3.118158 17.588396\nSb Au Xe F\n8 2 8 44\ndirect\n0.786788 0.299108 0.416908 Sb\n0.704351 0.834082 0.915331 Sb\n0.896249 0.392467 0.126369 Sb\n0.643639 0.946366 0.634695 Sb\n0.103751 0.607533 0.873631 Sb\n0.356361 0.053634 0.365305 Sb\n0.295649 0.165918 0.084669 Sb\n0.213212 0.700892 0.583092 Sb\n0.600280 0.721034 0.256612 Au\n0.399720 0.278966 0.743388 Au\n0.632436 0.304788 0.867023 Xe\n0.842604 0.742090 0.375499 Xe\n0.367564 0.695212 0.132977 Xe\n0.816459 0.890600 0.181700 Xe\n0.157396 0.257910 0.624501 Xe\n0.380111 0.555753 0.331859 Xe\n0.183541 0.109400 0.818300 Xe\n0.619889 0.444247 0.668141 Xe\n0.841757 0.117555 0.365044 F\n0.692858 0.462657 0.470358 F\n0.511391 0.979080 0.720630 F\n0.307142 0.537343 0.529642 F\n0.612205 0.713994 0.981161 F\n0.998833 0.397206 0.416300 F\n0.247380 0.096947 0.456723 F\n0.182114 0.046553 0.998534 F\n0.023406 0.443622 0.915011 F\n0.813880 0.086032 0.683691 F\n0.031722 0.468349 0.216375 F\n0.781029 0.312123 0.031915 F\n0.904323 0.704736 0.917622 F\n0.186120 0.913968 0.316309 F\n0.727810 0.786697 0.670118 F\n0.168073 0.761579 0.488295 F\n0.838681 0.221859 0.165396 F\n0.829274 0.936848 0.850806 F\n0.170726 0.063152 0.149194 F\n0.548224 0.198393 0.418905 F\n0.476030 0.052035 0.087866 F\n0.218971 0.687877 0.968085 F\n0.968278 0.531651 0.783625 F\n0.376907 0.307695 0.169698 F\n0.817886 0.953447 0.001466 F\n0.752620 0.903053 0.543277 F\n0.288949 0.649556 0.676224 F\n0.158243 0.882445 0.634956 F\n0.976594 0.556378 0.084989 F\n0.529244 0.088351 0.594368 F\n0.488609 0.020920 0.279370 F\n0.161319 0.778141 0.834604 F\n0.288577 0.511281 0.834747 F\n0.623093 0.692305 0.830302 F\n0.470756 0.911649 0.405632 F\n0.711051 0.350444 0.323776 F\n0.711423 0.488719 0.165253 F\n0.387795 0.286006 0.018839 F\n0.523970 0.947965 0.912134 F\n0.001167 0.602794 0.583700 F\n0.272190 0.213303 0.329882 F\n0.451776 0.801607 0.581095 F\n0.095677 0.295264 0.082378 F\n0.831927 0.238421 0.511705 F\n","nsites":62,"nelements":4,"elements":["Sb","Au","Xe","F"],"chemical_system":"Au-F-Sb-Xe","density":4.007112976481627,"density_atomic":0.045974640716850916,"volume":1348.569538190548,"volume_molar":13.098831586502703,"formula_full":"Sb8 Au2 Xe8 F44","formula_reduced":"Sb4Au(Xe2F11)2","formula_anonymous":"AB4C4D22","energy":-257.10677182,"energy_per_atom":-4.146883416451613,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-236.77877182,"band_gap":0.3779999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.8527324,"is_theoretical":false,"updated_at":"2021-11-28T01:37:34.215000Z","spacegroup":2},{"id":"mp-22426","created_at":"2022-09-04T14:46:52.877036Z","structure_string":"Sc4 Si4 Ni4\n1.0\n4.010192 0.000000 0.000000\n0.000000 6.439042 0.000000\n0.000000 0.000000 6.952921\nSc Si Ni\n4 4 4\ndirect\n0.750000 0.007569 0.201524 Sc\n0.250000 0.992431 0.798476 Sc\n0.750000 0.507569 0.298476 Sc\n0.250000 0.492431 0.701524 Sc\n0.250000 0.299842 0.095800 Si\n0.750000 0.700158 0.904200 Si\n0.250000 0.799842 0.404200 Si\n0.750000 0.200158 0.595800 Si\n0.250000 0.681396 0.077238 Ni\n0.750000 0.318604 0.922762 Ni\n0.250000 0.181396 0.422762 Ni\n0.750000 0.818604 0.577238 Ni\n","nsites":12,"nelements":3,"elements":["Sc","Si","Ni"],"chemical_system":"Ni-Sc-Si","density":4.87366782636032,"density_atomic":0.06683862807190508,"volume":179.5368987390104,"volume_molar":9.009970631834893,"formula_full":"Sc4 Si4 Ni4","formula_reduced":"ScSiNi","formula_anonymous":"ABC","energy":-80.53192791,"energy_per_atom":-6.7109939925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.81592791,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002881,"is_theoretical":false,"updated_at":"2021-11-28T01:37:39.097000Z","spacegroup":62},{"id":"mp-22280","created_at":"2022-09-04T14:46:31.214006Z","structure_string":"Pr4 Ni4 O12\n1.0\n5.466772 0.000000 0.000000\n0.000000 5.485404 0.000000\n0.000000 0.000000 7.745292\nPr Ni O\n4 4 12\ndirect\n0.037453 0.991570 0.750000 Pr\n0.537453 0.508430 0.750000 Pr\n0.462547 0.491570 0.250000 Pr\n0.962547 0.008430 0.250000 Pr\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.719000 0.279720 0.458839 O\n0.219000 0.220280 0.041161 O\n0.781000 0.779720 0.541161 O\n0.281000 0.720280 0.958839 O\n0.281000 0.720280 0.541161 O\n0.781000 0.779720 0.958839 O\n0.219000 0.220280 0.458839 O\n0.719000 0.279720 0.041161 O\n0.510300 0.925375 0.250000 O\n0.010300 0.574625 0.250000 O\n0.989700 0.425375 0.750000 O\n0.489700 0.074625 0.750000 O\n","nsites":20,"nelements":3,"elements":["Pr","Ni","O"],"chemical_system":"Ni-O-Pr","density":7.0807789709966595,"density_atomic":0.08610980782156209,"volume":232.26157978942734,"volume_molar":6.993559633159514,"formula_full":"Pr4 Ni4 O12","formula_reduced":"PrNiO3","formula_anonymous":"ABC3","energy":-149.81131649999998,"energy_per_atom":-7.490565824999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-131.4033165,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0006727,"is_theoretical":false,"updated_at":"2021-11-28T01:37:30.098000Z","spacegroup":62},{"id":"mp-782100","created_at":"2022-09-04T14:46:52.911571Z","structure_string":"As16 H96 C32 S28 N8\n1.0\n10.028925 0.000000 0.022143\n0.000000 17.160335 0.000000\n-1.816956 0.000000 14.218667\nAs H C S N\n16 96 32 28 8\ndirect\n0.051319 0.235859 0.786305 As\n0.103783 0.751260 0.665349 As\n0.206312 0.308133 0.261296 As\n0.282162 0.768501 0.474281 As\n0.217838 0.268501 0.025719 As\n0.396217 0.251260 0.834651 As\n0.293688 0.808133 0.238704 As\n0.448681 0.735859 0.713695 As\n0.551319 0.264141 0.286305 As\n0.706312 0.191867 0.761296 As\n0.603783 0.748740 0.165349 As\n0.782162 0.731499 0.974281 As\n0.717838 0.231499 0.525719 As\n0.793688 0.691867 0.738704 As\n0.896217 0.248740 0.334651 As\n0.948681 0.764141 0.213695 As\n0.028608 0.943043 0.893242 H\n0.107560 0.036413 0.878658 H\n0.047575 0.452032 0.579644 H\n0.117480 0.959623 0.793992 H\n0.150021 0.834952 0.950212 H\n0.056949 0.069414 0.377937 H\n0.169114 0.531503 0.921465 H\n0.147241 0.449128 0.692492 H\n0.143483 0.536741 0.623364 H\n0.032707 0.603766 0.020040 H\n0.116308 0.156844 0.504873 H\n0.212400 0.666769 0.942746 H\n0.080366 0.533882 0.113677 H\n0.156985 0.012491 0.540087 H\n0.168500 0.334146 0.536176 H\n0.106022 0.636421 0.134210 H\n0.238497 0.836642 0.848289 H\n0.163473 0.444999 0.434731 H\n0.182179 0.006021 0.337793 H\n0.176944 0.107299 0.306740 H\n0.261503 0.336642 0.651711 H\n0.331500 0.834146 0.963824 H\n0.235699 0.205927 0.441867 H\n0.343015 0.512491 0.959913 H\n0.243287 0.535019 0.475305 H\n0.157621 0.952412 0.052167 H\n0.287600 0.166769 0.557254 H\n0.383692 0.656844 0.995127 H\n0.283382 0.963595 0.484063 H\n0.356517 0.036741 0.876636 H\n0.352759 0.949128 0.807508 H\n0.216618 0.463595 0.015937 H\n0.330886 0.031503 0.578535 H\n0.349979 0.334952 0.549788 H\n0.342379 0.452412 0.447833 H\n0.256713 0.035019 0.024695 H\n0.382520 0.459623 0.706008 H\n0.264301 0.705927 0.058133 H\n0.452425 0.952032 0.920356 H\n0.392440 0.536413 0.621342 H\n0.323056 0.607299 0.193260 H\n0.317821 0.506021 0.162207 H\n0.336527 0.944999 0.065269 H\n0.393978 0.136421 0.365790 H\n0.419634 0.033882 0.386323 H\n0.471392 0.443043 0.606758 H\n0.467293 0.103766 0.479960 H\n0.556949 0.430586 0.877937 H\n0.443051 0.569414 0.122063 H\n0.532707 0.896234 0.520040 H\n0.528608 0.556957 0.393242 H\n0.580366 0.966118 0.613677 H\n0.606022 0.863579 0.634210 H\n0.663473 0.055001 0.934731 H\n0.682179 0.493979 0.837793 H\n0.676944 0.392701 0.806740 H\n0.607560 0.463587 0.378658 H\n0.547575 0.047968 0.079644 H\n0.735699 0.294073 0.941867 H\n0.617480 0.540377 0.293992 H\n0.743287 0.964981 0.975305 H\n0.657621 0.547588 0.552167 H\n0.650021 0.665048 0.450212 H\n0.669114 0.968497 0.421465 H\n0.783382 0.536405 0.984063 H\n0.647241 0.050872 0.192492 H\n0.643483 0.963259 0.123364 H\n0.716618 0.036405 0.515937 H\n0.616308 0.343156 0.004873 H\n0.712400 0.833231 0.442746 H\n0.842379 0.047588 0.947833 H\n0.756713 0.464981 0.524695 H\n0.656985 0.487509 0.040087 H\n0.764301 0.794073 0.558133 H\n0.668500 0.165854 0.036176 H\n0.738497 0.663358 0.348289 H\n0.823056 0.892701 0.693260 H\n0.817821 0.993979 0.662207 H\n0.836527 0.555001 0.565269 H\n0.761503 0.163358 0.151711 H\n0.893978 0.363579 0.865790 H\n0.831500 0.665854 0.463824 H\n0.843015 0.987509 0.459913 H\n0.919634 0.466118 0.886323 H\n0.787600 0.333231 0.057254 H\n0.883692 0.843156 0.495127 H\n0.967293 0.396234 0.979960 H\n0.856517 0.463259 0.376636 H\n0.852759 0.550872 0.307508 H\n0.830886 0.468497 0.078535 H\n0.943051 0.930586 0.622063 H\n0.849979 0.165048 0.049788 H\n0.882520 0.040377 0.206008 H\n0.952425 0.547968 0.420356 H\n0.892440 0.963587 0.121342 H\n0.971392 0.056957 0.106758 H\n0.113958 0.973263 0.868302 C\n0.140077 0.472885 0.621034 C\n0.242952 0.517849 0.982342 C\n0.240147 0.855572 0.921442 C\n0.104138 0.589620 0.081905 C\n0.160603 0.064948 0.361609 C\n0.221353 0.158613 0.491052 C\n0.259853 0.355572 0.578558 C\n0.257048 0.017849 0.517658 C\n0.251138 0.471255 0.476465 C\n0.359923 0.972885 0.878966 C\n0.248862 0.971255 0.023535 C\n0.386042 0.473263 0.631698 C\n0.278647 0.658613 0.008948 C\n0.339397 0.564948 0.138391 C\n0.395862 0.089620 0.418095 C\n0.604138 0.910380 0.581905 C\n0.660603 0.435052 0.861609 C\n0.721353 0.341387 0.991052 C\n0.613958 0.526737 0.368302 C\n0.751138 0.028745 0.976465 C\n0.640077 0.027115 0.121034 C\n0.748862 0.528745 0.523535 C\n0.742952 0.982151 0.482342 C\n0.740147 0.644428 0.421442 C\n0.778647 0.841387 0.508948 C\n0.839397 0.935052 0.638391 C\n0.895862 0.410380 0.918095 C\n0.759853 0.144428 0.078558 C\n0.757048 0.482151 0.017658 C\n0.859923 0.527115 0.378966 C\n0.886042 0.026737 0.131698 C\n0.045442 0.198610 0.941913 S\n0.103699 0.697667 0.514260 S\n0.067998 0.393039 0.193744 S\n0.089594 0.862290 0.274333 S\n0.234992 0.170849 0.749563 S\n0.219376 0.857926 0.651395 S\n0.280624 0.357926 0.848605 S\n0.265008 0.670849 0.750437 S\n0.200112 0.198718 0.159983 S\n0.396301 0.197667 0.985740 S\n0.299888 0.698718 0.340017 S\n0.454558 0.698610 0.558087 S\n0.410407 0.362290 0.225667 S\n0.432002 0.893039 0.306256 S\n0.567998 0.106961 0.693744 S\n0.589594 0.637710 0.774333 S\n0.545442 0.301390 0.441913 S\n0.700112 0.301282 0.659983 S\n0.603699 0.802333 0.014260 S\n0.799888 0.801282 0.840017 S\n0.734992 0.329151 0.249563 S\n0.719376 0.642074 0.151395 S\n0.780624 0.142074 0.348605 S\n0.765008 0.829151 0.250437 S\n0.910406 0.137710 0.725667 S\n0.932002 0.606961 0.806256 S\n0.896301 0.302333 0.485740 S\n0.954558 0.801390 0.058087 S\n0.241254 0.943275 0.923596 N\n0.258746 0.443275 0.576404 N\n0.257512 0.083037 0.447511 N\n0.242488 0.583037 0.052489 N\n0.757512 0.416963 0.947511 N\n0.742488 0.916963 0.552489 N\n0.741254 0.556725 0.423596 N\n0.758746 0.056725 0.076404 N\n","nsites":180,"nelements":5,"elements":["As","H","C","S","N"],"chemical_system":"As-C-H-N-S","density":1.8247158559019816,"density_atomic":0.07353785555574927,"volume":2447.718914832123,"volume_molar":8.189171025574165,"formula_full":"As16 H96 C32 S28 N8","formula_reduced":"As4H24C8S7N2","formula_anonymous":"A2B4C7D8E24","energy":-921.415131,"energy_per_atom":-5.11897295,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-904.443131,"band_gap":2.4279,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0648791,"is_theoretical":false,"updated_at":"2021-11-28T01:37:40.157000Z","spacegroup":14},{"id":"mp-1101808","created_at":"2022-09-04T14:46:31.122523Z","structure_string":"Ce4 Sb4 Ir4\n1.0\n4.578626 0.000000 0.000000\n0.000000 7.275100 0.000000\n0.000000 0.000000 7.981954\nCe Sb Ir\n4 4 4\ndirect\n0.250000 0.011277 0.307456 Ce\n0.250000 0.511277 0.192544 Ce\n0.750000 0.988723 0.692544 Ce\n0.750000 0.488723 0.807456 Ce\n0.250000 0.177580 0.911902 Sb\n0.250000 0.677580 0.588098 Sb\n0.750000 0.822420 0.088098 Sb\n0.750000 0.322420 0.411902 Sb\n0.250000 0.280378 0.585018 Ir\n0.250000 0.780378 0.914982 Ir\n0.750000 0.719622 0.414982 Ir\n0.750000 0.219622 0.085018 Ir\n","nsites":12,"nelements":3,"elements":["Ce","Sb","Ir"],"chemical_system":"Ce-Ir-Sb","density":11.344112843280884,"density_atomic":0.04513338304917921,"volume":265.8785845263206,"volume_molar":13.342985509058838,"formula_full":"Ce4 Sb4 Ir4","formula_reduced":"CeSbIr","formula_anonymous":"ABC","energy":-86.32997056,"energy_per_atom":-7.194164213333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.32997056,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016918,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.751000Z","spacegroup":62},{"id":"mp-554896","created_at":"2022-09-04T14:46:31.127422Z","structure_string":"Sb2 Xe4 O2 F30\n1.0\n9.146414 0.000000 0.000000\n0.000000 5.766864 0.000000\n0.000000 2.966082 12.369826\nSb Xe O F\n2 4 2 30\ndirect\n0.250000 0.752558 0.434425 Sb\n0.750000 0.247442 0.565575 Sb\n0.750000 0.909637 0.291879 Xe\n0.750000 0.682693 0.905514 Xe\n0.250000 0.090363 0.708121 Xe\n0.250000 0.317307 0.094486 Xe\n0.750000 0.556481 0.051261 O\n0.250000 0.443519 0.948739 O\n0.750000 0.051833 0.136533 F\n0.092428 0.545931 0.120314 F\n0.407714 0.076818 0.083323 F\n0.750000 0.007095 0.477705 F\n0.407572 0.545931 0.120314 F\n0.907572 0.454069 0.879686 F\n0.750000 0.497201 0.431336 F\n0.901719 0.156304 0.287084 F\n0.457888 0.759516 0.441671 F\n0.599213 0.707394 0.247820 F\n0.250000 0.516964 0.352582 F\n0.400787 0.292606 0.752180 F\n0.098281 0.843696 0.712916 F\n0.598281 0.156304 0.287084 F\n0.250000 0.992905 0.522295 F\n0.750000 0.991946 0.692819 F\n0.092286 0.076818 0.083323 F\n0.750000 0.483036 0.647418 F\n0.542112 0.240484 0.558329 F\n0.592428 0.454069 0.879686 F\n0.250000 0.502799 0.568664 F\n0.250000 0.008054 0.307181 F\n0.592286 0.923182 0.916677 F\n0.250000 0.948167 0.863467 F\n0.907714 0.923182 0.916677 F\n0.042112 0.759516 0.441671 F\n0.957888 0.240484 0.558329 F\n0.900787 0.707394 0.247820 F\n0.401719 0.843696 0.712916 F\n0.099213 0.292606 0.752180 F\n","nsites":38,"nelements":4,"elements":["Sb","Xe","O","F"],"chemical_system":"F-O-Sb-Xe","density":3.4883436428433727,"density_atomic":0.05824108286635136,"volume":652.4603961640007,"volume_molar":10.340021963223622,"formula_full":"Sb2 Xe4 O2 F30","formula_reduced":"SbXe2OF15","formula_anonymous":"ABC2D15","energy":-124.36549320000002,"energy_per_atom":-3.2727761368421056,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-109.1314932,"band_gap":1.2419000000000002,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0032201,"is_theoretical":false,"updated_at":"2021-11-28T01:37:33.560000Z","spacegroup":11},{"id":"mp-551816","created_at":"2022-09-04T14:46:52.990679Z","structure_string":"Y1 Bi2 I1 O4\n1.0\n3.952110 0.000000 0.000000\n0.000000 3.952110 0.000000\n0.000000 0.000000 9.689004\nY Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.257520 Bi\n0.500000 0.500000 0.742480 Bi\n0.000000 0.000000 0.500000 I\n0.500000 0.000000 0.143132 O\n0.500000 0.000000 0.856868 O\n0.000000 0.500000 0.143132 O\n0.000000 0.500000 0.856868 O\n","nsites":8,"nelements":4,"elements":["Y","Bi","I","O"],"chemical_system":"Bi-I-O-Y","density":7.656378784706029,"density_atomic":0.05286312148737342,"volume":151.3342340540907,"volume_molar":11.391950741006497,"formula_full":"Y1 Bi2 I1 O4","formula_reduced":"YBi2IO4","formula_anonymous":"ABC2D4","energy":-54.07321795,"energy_per_atom":-6.75915224375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-50.94621795,"band_gap":1.3836000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001144,"is_theoretical":false,"updated_at":"2021-11-28T01:37:43.067000Z","spacegroup":123},{"id":"mp-1102227","created_at":"2022-09-04T14:46:56.785684Z","structure_string":"C4 O8\n1.0\n5.069311 0.000000 0.000000\n0.000000 5.069311 0.000000\n0.000000 0.000000 7.232025\nC O\n4 8\ndirect\n0.988792 0.011208 0.750000 C\n0.011208 0.988792 0.250000 C\n0.511208 0.511208 0.500000 C\n0.488792 0.488792 0.000000 C\n0.674986 0.347607 0.492671 O\n0.325014 0.652393 0.992671 O\n0.847607 0.825014 0.242671 O\n0.152393 0.174986 0.742671 O\n0.652393 0.325014 0.007329 O\n0.347607 0.674986 0.507329 O\n0.825014 0.847607 0.757329 O\n0.174986 0.152393 0.257329 O\n","nsites":12,"nelements":2,"elements":["C","O"],"chemical_system":"C-O","density":1.572887760243974,"density_atomic":0.06456891008857439,"volume":185.84795660231265,"volume_molar":9.326687955145816,"formula_full":"C4 O8","formula_reduced":"CO2","formula_anonymous":"AB2","energy":-97.5305599,"energy_per_atom":-8.127546658333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-92.0345599,"band_gap":6.4314,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:43.916000Z","spacegroup":92}]}