{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume_molar&page=66","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=volume_molar&page=64","results":[{"id":"mp-1201065","created_at":"2022-09-04T14:39:32.664247Z","structure_string":"Li30 H18 N16\n1.0\n10.417693 0.000000 0.000000\n0.000000 7.185752 0.000000\n0.000000 0.173636 7.183951\nLi H N\n30 18 16\ndirect\n0.614967 0.766372 0.623582 Li\n0.385033 0.266372 0.623582 Li\n0.150263 0.243926 0.182171 Li\n0.849737 0.743926 0.182171 Li\n0.102863 0.701460 0.635750 Li\n0.897137 0.201460 0.635750 Li\n0.612259 0.231314 0.128109 Li\n0.387741 0.731314 0.128109 Li\n0.886698 0.788547 0.626618 Li\n0.113302 0.288547 0.626618 Li\n0.385068 0.277709 0.137244 Li\n0.614932 0.777709 0.137244 Li\n0.754678 0.715512 0.882602 Li\n0.245322 0.215512 0.882602 Li\n0.876574 0.997972 0.893622 Li\n0.123426 0.497972 0.893622 Li\n0.592129 0.508534 0.317602 Li\n0.407871 0.008534 0.317602 Li\n0.104893 0.982035 0.858727 Li\n0.895107 0.482035 0.858727 Li\n0.366785 0.490819 0.380322 Li\n0.633215 0.990819 0.380322 Li\n0.631697 0.005454 0.879178 Li\n0.368303 0.505454 0.879178 Li\n0.910640 0.494975 0.436268 Li\n0.089360 0.994975 0.436268 Li\n0.410717 0.000050 0.927254 Li\n0.589283 0.500050 0.927254 Li\n0.135960 0.504597 0.372771 Li\n0.864040 0.004597 0.372771 Li\n0.454699 0.763445 0.777836 H\n0.545301 0.263445 0.777836 H\n0.955783 0.263540 0.278288 H\n0.044217 0.763540 0.278288 H\n0.438286 0.753460 0.472673 H\n0.561714 0.253460 0.472673 H\n0.981756 0.239284 0.997276 H\n0.018244 0.739284 0.997276 H\n0.791665 0.114640 0.113534 H\n0.208335 0.614640 0.113534 H\n0.705571 0.420619 0.654392 H\n0.294429 0.920619 0.654392 H\n0.209597 0.927204 0.150120 H\n0.790403 0.427204 0.150120 H\n0.296291 0.610077 0.632241 H\n0.703709 0.110077 0.632241 H\n0.738705 0.585305 0.507733 H\n0.261295 0.085305 0.507733 H\n0.991071 0.750610 0.399897 N\n0.008929 0.250610 0.399897 N\n0.484606 0.257908 0.892417 N\n0.515394 0.757908 0.892417 N\n0.985512 0.744452 0.861129 N\n0.014488 0.244452 0.861129 N\n0.493717 0.257761 0.367337 N\n0.506283 0.757761 0.367337 N\n0.756589 0.987519 0.636257 N\n0.243411 0.487519 0.636257 N\n0.728445 0.533170 0.109784 N\n0.271555 0.033170 0.109784 N\n0.236174 0.035199 0.639240 N\n0.763826 0.535199 0.639240 N\n0.256496 0.488531 0.129029 N\n0.743504 0.988531 0.129029 N\n","nsites":64,"nelements":3,"elements":["Li","H","N"],"chemical_system":"H-Li-N","density":1.3909694337856977,"density_atomic":0.11900708925060313,"volume":537.7830884110599,"volume_molar":5.060321026185824,"formula_full":"Li30 H18 N16","formula_reduced":"Li15H9N8","formula_anonymous":"A8B9C15","energy":-289.66638263,"energy_per_atom":-4.52603722859375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-283.89038263,"band_gap":2.6967000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":9.86e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.538000Z","spacegroup":7},{"id":"mp-30440","created_at":"2022-09-04T14:46:08.389761Z","structure_string":"Be44 Mo2\n1.0\n0.000000 5.781815 5.781815\n5.781815 0.000000 5.781815\n5.781815 5.781815 0.000000\nBe Mo\n44 2\ndirect\n0.625000 0.625000 0.625000 Be\n0.125000 0.625000 0.625000 Be\n0.625000 0.125000 0.625000 Be\n0.625000 0.625000 0.125000 Be\n0.125000 0.125000 0.125000 Be\n0.625000 0.125000 0.125000 Be\n0.125000 0.625000 0.125000 Be\n0.125000 0.125000 0.625000 Be\n0.635014 0.364986 0.635014 Be\n0.885014 0.614986 0.614986 Be\n0.614986 0.885014 0.885014 Be\n0.885014 0.614986 0.885014 Be\n0.614986 0.614986 0.885014 Be\n0.885014 0.885014 0.614986 Be\n0.635014 0.635014 0.364986 Be\n0.364986 0.635014 0.635014 Be\n0.635014 0.364986 0.364986 Be\n0.364986 0.364986 0.635014 Be\n0.614986 0.885014 0.614986 Be\n0.364986 0.635014 0.364986 Be\n0.329910 0.800700 0.800700 Be\n0.181310 0.449300 0.920090 Be\n0.449300 0.181310 0.449300 Be\n0.449300 0.449300 0.181310 Be\n0.181310 0.920090 0.449300 Be\n0.449300 0.920090 0.181310 Be\n0.449300 0.181310 0.920090 Be\n0.800700 0.329910 0.800700 Be\n0.800700 0.800700 0.329910 Be\n0.329910 0.068690 0.800700 Be\n0.329910 0.800700 0.068690 Be\n0.800700 0.068690 0.800700 Be\n0.068690 0.329910 0.800700 Be\n0.068690 0.800700 0.329910 Be\n0.800700 0.800700 0.068690 Be\n0.920090 0.181310 0.449300 Be\n0.920090 0.449300 0.181310 Be\n0.181310 0.449300 0.449300 Be\n0.920090 0.449300 0.449300 Be\n0.449300 0.920090 0.449300 Be\n0.449300 0.449300 0.920090 Be\n0.800700 0.329910 0.068690 Be\n0.800700 0.068690 0.329910 Be\n0.068690 0.800700 0.800700 Be\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 Mo\n","nsites":46,"nelements":2,"elements":["Be","Mo"],"chemical_system":"Be-Mo","density":2.5276154809174853,"density_atomic":0.11899679419514056,"volume":386.565035731681,"volume_molar":5.0607588218926365,"formula_full":"Be44 Mo2","formula_reduced":"Be22Mo","formula_anonymous":"AB22","energy":-188.62961780000003,"energy_per_atom":-4.100643865217392,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-188.62961780000003,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0042791,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.320000Z","spacegroup":227},{"id":"mp-30444","created_at":"2022-09-04T14:47:27.277321Z","structure_string":"Be44 W2\n1.0\n0.000000 5.782153 5.782153\n5.782153 0.000000 5.782153\n5.782153 5.782153 0.000000\nBe W\n44 2\ndirect\n0.625000 0.125000 0.625000 Be\n0.625000 0.625000 0.125000 Be\n0.125000 0.625000 0.625000 Be\n0.625000 0.625000 0.625000 Be\n0.125000 0.625000 0.125000 Be\n0.125000 0.125000 0.625000 Be\n0.625000 0.125000 0.125000 Be\n0.125000 0.125000 0.125000 Be\n0.884976 0.884976 0.615024 Be\n0.634976 0.365024 0.365024 Be\n0.365024 0.634976 0.634976 Be\n0.634976 0.634976 0.365024 Be\n0.634976 0.365024 0.634976 Be\n0.365024 0.634976 0.365024 Be\n0.615024 0.884976 0.615024 Be\n0.615024 0.884976 0.884976 Be\n0.884976 0.615024 0.615024 Be\n0.884976 0.615024 0.884976 Be\n0.365024 0.365024 0.634976 Be\n0.615024 0.615024 0.884976 Be\n0.449175 0.181322 0.920328 Be\n0.800825 0.800825 0.068678 Be\n0.068678 0.329672 0.800825 Be\n0.800825 0.329672 0.800825 Be\n0.329672 0.800825 0.068678 Be\n0.329672 0.800825 0.800825 Be\n0.068678 0.800825 0.800825 Be\n0.920328 0.181322 0.449175 Be\n0.449175 0.181322 0.449175 Be\n0.181322 0.449175 0.920328 Be\n0.449175 0.449175 0.920328 Be\n0.181322 0.920328 0.449175 Be\n0.920328 0.449175 0.181322 Be\n0.449175 0.449175 0.181322 Be\n0.449175 0.920328 0.449175 Be\n0.068678 0.800825 0.329672 Be\n0.800825 0.800825 0.329672 Be\n0.800825 0.329672 0.068678 Be\n0.800825 0.068678 0.329672 Be\n0.329672 0.068678 0.800825 Be\n0.800825 0.068678 0.800825 Be\n0.920328 0.449175 0.449175 Be\n0.181322 0.449175 0.449175 Be\n0.449175 0.920328 0.181322 Be\n0.250000 0.250000 0.250000 W\n0.000000 0.000000 0.000000 W\n","nsites":46,"nelements":2,"elements":["Be","W"],"chemical_system":"Be-W","density":3.2822109852320196,"density_atomic":0.11897592727999289,"volume":386.63283448714424,"volume_molar":5.061646416781229,"formula_full":"Be44 W2","formula_reduced":"Be22W","formula_anonymous":"AB22","energy":-192.3468676,"energy_per_atom":-4.181453643478261,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-192.3468676,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.15e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:38:12.008000Z","spacegroup":227},{"id":"mp-1067482","created_at":"2022-09-04T14:39:32.532633Z","structure_string":"Ni1 H1 O2\n1.0\n1.426253 2.675885 0.000000\n-1.426253 2.675885 0.000000\n0.000000 1.135468 4.404821\nNi H O\n1 1 2\ndirect\n0.997762 0.997762 0.997543 Ni\n0.508207 0.508207 0.468158 H\n0.598704 0.598704 0.225562 O\n0.395327 0.395327 0.775487 O\n","nsites":4,"nelements":3,"elements":["Ni","H","O"],"chemical_system":"H-Ni-O","density":4.528942636628348,"density_atomic":0.11897006945100297,"volume":33.62190186538786,"volume_molar":5.061895641306807,"formula_full":"Ni1 H1 O2","formula_reduced":"NiHO2","formula_anonymous":"ABC2","energy":-23.31414045,"energy_per_atom":-5.8285351125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-19.39914045,"band_gap":0.1486999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.999614,"is_theoretical":true,"updated_at":"2021-11-28T01:34:45.455000Z","spacegroup":8},{"id":"mp-30247","created_at":"2022-09-04T14:39:35.100544Z","structure_string":"Mg1 H2 O2\n1.0\n1.592945 -2.759062 0.000000\n1.592945 2.759062 0.000000\n0.000000 0.000000 4.781618\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.578699 H\n0.333333 0.666667 0.421301 H\n0.666667 0.333333 0.781776 O\n0.333333 0.666667 0.218224 O\n","nsites":5,"nelements":3,"elements":["Mg","H","O"],"chemical_system":"H-Mg-O","density":2.3040776732200565,"density_atomic":0.11896052991802708,"volume":42.03074753824132,"volume_molar":5.062301558466254,"formula_full":"Mg1 H2 O2","formula_reduced":"Mg(HO)2","formula_anonymous":"AB2C2","energy":-28.32918461,"energy_per_atom":-5.6658369219999996,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.95518461,"band_gap":4.1797,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.651000Z","spacegroup":164},{"id":"mp-1179416","created_at":"2022-09-04T14:47:38.540844Z","structure_string":"Sr2 H32 O20\n1.0\n6.202235 0.000000 0.000000\n0.029171 6.334649 0.000000\n0.903557 0.218410 11.554690\nSr H O\n2 32 20\ndirect\n0.037148 0.972341 0.502916 Sr\n0.984938 0.034361 0.002526 Sr\n0.974700 0.676498 0.288985 H\n0.789684 0.592175 0.389858 H\n0.093287 0.418579 0.377307 H\n0.334190 0.360670 0.398308 H\n0.336865 0.819183 0.289287 H\n0.444579 0.697727 0.392453 H\n0.609223 0.018509 0.357737 H\n0.658220 0.254780 0.394495 H\n0.018903 0.656263 0.826966 H\n0.248524 0.667980 0.879432 H\n0.813018 0.317768 0.801846 H\n0.693999 0.430657 0.907173 H\n0.589867 0.775997 0.888799 H\n0.702452 0.908828 0.781493 H\n0.433424 0.091593 0.862157 H\n0.360595 0.328954 0.890967 H\n0.208843 0.244318 0.722965 H\n0.305421 0.356857 0.607780 H\n0.755688 0.581007 0.605905 H\n0.991337 0.522787 0.639706 H\n0.641485 0.246510 0.602395 H\n0.567815 0.009134 0.625750 H\n0.280156 0.807391 0.704655 H\n0.420615 0.690705 0.600519 H\n0.806566 0.229046 0.229777 H\n0.935097 0.418905 0.160757 H\n0.237657 0.606411 0.079241 H\n0.899661 0.706088 0.132626 H\n0.262240 0.189762 0.225910 H\n0.367282 0.290521 0.110977 H\n0.553080 0.737651 0.095561 H\n0.531412 0.976697 0.132557 H\n0.550525 0.482760 0.432301 O\n0.444340 0.552697 0.931147 O\n0.533686 0.477113 0.561661 O\n0.396490 0.543321 0.058292 O\n0.940997 0.650863 0.374885 O\n0.194039 0.294579 0.376385 O\n0.380887 0.840511 0.367229 O\n0.729450 0.120349 0.363595 O\n0.132009 0.756693 0.843377 O\n0.835889 0.364561 0.879787 O\n0.660402 0.914577 0.864578 O\n0.305010 0.186906 0.866590 O\n0.168576 0.287666 0.644548 O\n0.889443 0.643715 0.636399 O\n0.695933 0.103762 0.628474 O\n0.352132 0.832324 0.625873 O\n0.845338 0.292791 0.151225 O\n0.053582 0.698560 0.145513 O\n0.314584 0.151972 0.145683 O\n0.640401 0.863114 0.114919 O\n","nsites":54,"nelements":3,"elements":["Sr","H","O"],"chemical_system":"H-O-Sr","density":1.929424264556547,"density_atomic":0.11895006624499095,"volume":453.9720044273113,"volume_molar":5.062746873630763,"formula_full":"Sr2 H32 O20","formula_reduced":"Sr(H8O5)2","formula_anonymous":"AB10C16","energy":-284.77274076000003,"energy_per_atom":-5.273569273333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.03274076,"band_gap":3.611,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004191,"is_theoretical":true,"updated_at":"2021-11-28T01:38:16.293000Z","spacegroup":1},{"id":"mp-756239","created_at":"2022-09-04T14:42:55.559600Z","structure_string":"Li16 Cr2 O12\n1.0\n5.406266 0.001583 0.000099\n2.703687 1.561176 4.982851\n-0.002753 -9.363070 0.000231\nLi Cr O\n16 2 12\ndirect\n0.487953 0.023806 0.170456 Li\n0.987835 0.024169 0.670684 Li\n0.012127 0.975847 0.329306 Li\n0.512089 0.976173 0.829536 Li\n0.991984 0.352142 0.244608 Li\n0.492494 0.351873 0.744873 Li\n0.981404 0.647093 0.118290 Li\n0.480701 0.648034 0.618636 Li\n0.039379 0.648320 0.450166 Li\n0.539080 0.647845 0.950335 Li\n0.460961 0.352132 0.049628 Li\n0.960589 0.351687 0.549801 Li\n0.519319 0.351899 0.381359 Li\n0.018561 0.352929 0.881691 Li\n0.507541 0.648145 0.255107 Li\n0.008006 0.647906 0.755403 Li\n0.499946 0.999946 0.500055 Cr\n0.000051 0.000036 0.000049 Cr\n0.775807 0.767172 0.313047 O\n0.274614 0.768727 0.813528 O\n0.184870 0.232132 0.044224 O\n0.685099 0.232743 0.544317 O\n0.242150 0.232001 0.385621 O\n0.741738 0.232555 0.884822 O\n0.258289 0.767450 0.115183 O\n0.757805 0.767990 0.614386 O\n0.314872 0.767247 0.455692 O\n0.815175 0.767889 0.955774 O\n0.725413 0.231294 0.186462 O\n0.224150 0.232825 0.686960 O\n","nsites":30,"nelements":3,"elements":["Li","Cr","O"],"chemical_system":"Cr-Li-O","density":2.67975240511031,"density_atomic":0.11894020153571551,"volume":252.22758674233089,"volume_molar":5.063166769724755,"formula_full":"Li16 Cr2 O12","formula_reduced":"Li8CrO6","formula_anonymous":"AB6C8","energy":-172.34130982,"energy_per_atom":-5.744710327333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-160.09930982,"band_gap":1.0428000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0029202,"is_theoretical":true,"updated_at":"2021-11-28T01:35:59.555000Z","spacegroup":148},{"id":"mp-1009582","created_at":"2022-09-04T14:48:11.283222Z","structure_string":"Ni1 C1\n1.0\n0.000000 2.033463 2.033463\n2.033463 0.000000 2.033463\n2.033463 2.033463 0.000000\nNi C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 C\n","nsites":2,"nelements":2,"elements":["Ni","C"],"chemical_system":"C-Ni","density":6.981598610426691,"density_atomic":0.11892993355785453,"volume":16.816624210313563,"volume_molar":5.063603905126606,"formula_full":"Ni1 C1","formula_reduced":"NiC","formula_anonymous":"AB","energy":-12.82787389,"energy_per_atom":-6.413936945,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.82787389,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010152,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.281000Z","spacegroup":225},{"id":"mp-1183445","created_at":"2022-09-04T14:42:11.849580Z","structure_string":"Be1 Si1 O3\n1.0\n3.477388 0.000000 0.000000\n0.000000 3.477388 0.000000\n0.000000 0.000000 3.477388\nBe Si O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Be","Si","O"],"chemical_system":"Be-O-Si","density":3.3604558052281837,"density_atomic":0.11890785669180086,"volume":42.049366115138874,"volume_molar":5.0645440322828135,"formula_full":"Be1 Si1 O3","formula_reduced":"BeSiO3","formula_anonymous":"ABC3","energy":-33.80755482,"energy_per_atom":-6.761510964,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.74655482,"band_gap":0.2690999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.2e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:38.581000Z","spacegroup":221},{"id":"mp-754575","created_at":"2022-09-04T14:47:27.657884Z","structure_string":"Li17 Cr2 O12\n1.0\n5.477051 0.000000 0.000000\n-0.031044 5.932298 0.000000\n-0.004166 -0.935145 8.024522\nLi Cr O\n17 2 12\ndirect\n0.994243 0.320854 0.841432 Li\n0.864722 0.729604 0.377923 Li\n0.823078 0.421852 0.079087 Li\n0.797608 0.043429 0.698668 Li\n0.670485 0.085346 0.428731 Li\n0.654440 0.458962 0.789672 Li\n0.646338 0.776741 0.128919 Li\n0.486906 0.174679 0.157048 Li\n0.514361 0.830871 0.851081 Li\n0.373853 0.217536 0.875343 Li\n0.328676 0.914319 0.570124 Li\n0.309007 0.558560 0.204442 Li\n0.196551 0.938246 0.292802 Li\n0.188357 0.606808 0.943430 Li\n0.145082 0.263116 0.601818 Li\n0.999524 0.316987 0.336654 Li\n0.007595 0.672531 0.662202 Li\n0.497325 0.500997 0.495827 Cr\n0.002171 0.995602 0.003525 Cr\n0.861733 0.998472 0.239271 O\n0.843562 0.677104 0.927519 O\n0.801103 0.337529 0.581428 O\n0.701115 0.167891 0.921231 O\n0.651183 0.793662 0.572491 O\n0.643003 0.503238 0.274985 O\n0.348139 0.198335 0.421411 O\n0.330645 0.495207 0.729439 O\n0.321719 0.849580 0.075744 O\n0.198459 0.656775 0.425454 O\n0.158719 0.318048 0.061440 O\n0.137826 0.015964 0.760552 O\n","nsites":31,"nelements":3,"elements":["Li","Cr","O"],"chemical_system":"Cr-Li-O","density":2.6365841673146413,"density_atomic":0.1188975150093337,"volume":260.7287460765386,"volume_molar":5.064984545326494,"formula_full":"Li17 Cr2 O12","formula_reduced":"Li17Cr2O12","formula_anonymous":"A2B12C17","energy":-175.49147628999998,"energy_per_atom":-5.661015364193548,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-163.24947629,"band_gap":0.4558,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.0005216,"is_theoretical":true,"updated_at":"2021-11-28T01:38:10.136000Z","spacegroup":1},{"id":"mp-626562","created_at":"2022-09-04T14:44:20.614222Z","structure_string":"Ca2 H32 O20\n1.0\n5.914584 0.000000 0.000000\n0.125679 6.957539 0.000000\n0.505464 0.069607 11.037713\nCa H O\n2 32 20\ndirect\n0.014167 0.945922 0.266038 Ca\n0.001636 0.011887 0.746240 Ca\n0.296086 0.411516 0.360824 H\n0.965918 0.283115 0.387586 H\n0.958959 0.554033 0.394757 H\n0.708974 0.658526 0.379405 H\n0.646280 0.238343 0.360871 H\n0.495986 0.986083 0.367036 H\n0.332935 0.874975 0.458431 H\n0.849238 0.339079 0.937590 H\n0.037100 0.373442 0.838388 H\n0.238098 0.634498 0.858752 H\n0.965100 0.672610 0.880180 H\n0.354388 0.266263 0.859590 H\n0.274513 0.121428 0.967694 H\n0.537846 0.990878 0.863779 H\n0.703778 0.912137 0.958389 H\n0.864156 0.696510 0.552865 H\n0.967491 0.557061 0.647949 H\n0.269002 0.365782 0.646137 H\n0.106073 0.332005 0.537092 H\n0.459126 0.956134 0.625834 H\n0.368443 0.743814 0.651628 H\n0.632537 0.234795 0.641700 H\n0.708515 0.118156 0.518298 H\n0.145393 0.730673 0.038625 H\n0.039200 0.571956 0.123014 H\n0.022630 0.266688 0.111267 H\n0.772420 0.368434 0.151197 H\n0.521182 0.980861 0.132988 H\n0.630862 0.775051 0.139861 H\n0.326473 0.232917 0.151881 H\n0.629214 0.565224 0.713757 H\n0.357832 0.567971 0.186998 H\n0.075575 0.384544 0.405646 O\n0.866217 0.693293 0.392363 O\n0.738743 0.122634 0.378836 O\n0.352260 0.910027 0.371437 O\n0.879335 0.333104 0.848856 O\n0.106834 0.741724 0.885529 O\n0.305669 0.127039 0.877148 O\n0.685446 0.918242 0.870198 O\n0.876591 0.677661 0.642289 O\n0.122930 0.308733 0.629300 O\n0.322232 0.873321 0.621865 O\n0.682660 0.107121 0.612890 O\n0.134462 0.690937 0.126910 O\n0.905311 0.373944 0.095001 O\n0.669613 0.910117 0.125971 O\n0.236841 0.124596 0.125579 O\n0.469425 0.455010 0.339042 O\n0.388007 0.486038 0.834293 O\n0.473054 0.514519 0.707896 O\n0.480038 0.470850 0.206171 O\n","nsites":54,"nelements":3,"elements":["Ca","H","O"],"chemical_system":"Ca-H-O","density":1.5807889933005501,"density_atomic":0.11888712063000813,"volume":454.21236307046985,"volume_molar":5.065427380264066,"formula_full":"Ca2 H32 O20","formula_reduced":"Ca(H8O5)2","formula_anonymous":"AB10C16","energy":-284.42534745,"energy_per_atom":-5.267136063888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.68534745,"band_gap":3.7409,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0015105,"is_theoretical":true,"updated_at":"2021-11-28T01:36:31.717000Z","spacegroup":1},{"id":"mp-1179548","created_at":"2022-09-04T14:41:19.905445Z","structure_string":"Si2 H24 N4 O8 F12\n1.0\n3.711307 6.768928 0.000000\n-3.711307 6.768928 0.000000\n0.000000 6.520381 8.371340\nSi H N O F\n2 24 4 8 12\ndirect\n0.115527 0.884473 0.250000 Si\n0.884473 0.115527 0.750000 Si\n0.386353 0.174148 0.682952 H\n0.825852 0.613647 0.817048 H\n0.613647 0.825852 0.317048 H\n0.174148 0.386353 0.182952 H\n0.208772 0.083113 0.871257 H\n0.916887 0.791228 0.628743 H\n0.791228 0.916887 0.128743 H\n0.083113 0.208772 0.371257 H\n0.441961 0.093032 0.845427 H\n0.906968 0.558039 0.654573 H\n0.558039 0.906968 0.154573 H\n0.093032 0.441961 0.345427 H\n0.224870 0.404297 0.872002 H\n0.595703 0.775130 0.627998 H\n0.775130 0.595703 0.127998 H\n0.404297 0.224870 0.372002 H\n0.651275 0.215821 0.425920 H\n0.784179 0.348725 0.074080 H\n0.348725 0.784179 0.574080 H\n0.215821 0.651275 0.925920 H\n0.436805 0.432249 0.426071 H\n0.567751 0.563195 0.073929 H\n0.563195 0.567751 0.573929 H\n0.432249 0.436805 0.926071 H\n0.317059 0.167878 0.801206 N\n0.832122 0.682941 0.698794 N\n0.682941 0.832122 0.198794 N\n0.167878 0.317059 0.301206 N\n0.202237 0.388882 0.793387 O\n0.611118 0.797763 0.706613 O\n0.797763 0.611118 0.206613 O\n0.388882 0.202237 0.293387 O\n0.489264 0.270849 0.463417 O\n0.729151 0.510736 0.036583 O\n0.510736 0.729151 0.536583 O\n0.270849 0.489264 0.963417 O\n0.274070 0.717395 0.369024 F\n0.282605 0.725930 0.130976 F\n0.725930 0.282605 0.630976 F\n0.717395 0.274070 0.869024 F\n0.957760 0.721815 0.368905 F\n0.278185 0.042240 0.131095 F\n0.042240 0.278185 0.631095 F\n0.721815 0.957760 0.868905 F\n0.945208 0.046197 0.367903 F\n0.953803 0.054792 0.132097 F\n0.054792 0.953803 0.632097 F\n0.046197 0.945208 0.867903 F\n","nsites":50,"nelements":5,"elements":["Si","H","N","O","F"],"chemical_system":"F-H-N-O-Si","density":1.9438555462949254,"density_atomic":0.11887711376960658,"volume":420.6024054125677,"volume_molar":5.065853778778137,"formula_full":"Si2 H24 N4 O8 F12","formula_reduced":"SiH12N2(O2F3)2","formula_anonymous":"AB2C4D6E12","energy":-267.22505706,"energy_per_atom":-5.344501141199999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-254.74105706,"band_gap":6.159,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.8e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:35:16.735000Z","spacegroup":15}]}