{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=86","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=84","results":[{"id":"mp-27274","created_at":"2022-09-04T14:39:25.231062Z","structure_string":"As8 C8 F24\n1.0\n10.713548 0.000000 0.000000\n0.000000 10.713548 0.000000\n0.000000 0.000000 6.487277\nAs C F\n8 8 24\ndirect\n0.500000 0.655478 0.065454 As\n0.500000 0.344522 0.065454 As\n0.844522 0.000000 0.565454 As\n0.155478 0.000000 0.565454 As\n0.655478 0.500000 0.934546 As\n0.000000 0.844522 0.434546 As\n0.000000 0.155478 0.434546 As\n0.344522 0.500000 0.934546 As\n0.500000 0.760996 0.801071 C\n0.500000 0.239004 0.801071 C\n0.739004 0.000000 0.301071 C\n0.260996 0.000000 0.301071 C\n0.760996 0.500000 0.198929 C\n0.000000 0.739004 0.698929 C\n0.000000 0.260996 0.698929 C\n0.239004 0.500000 0.198929 C\n0.336621 0.897168 0.298694 F\n0.397168 0.163379 0.798694 F\n0.602832 0.836621 0.798694 F\n0.663379 0.102832 0.298694 F\n0.163379 0.397168 0.201306 F\n0.836621 0.602832 0.201306 F\n0.897168 0.336621 0.701306 F\n0.102832 0.663379 0.701306 F\n0.303973 0.500000 0.380060 F\n0.000000 0.196027 0.880060 F\n0.000000 0.803973 0.880060 F\n0.696027 0.500000 0.380060 F\n0.196027 0.000000 0.119940 F\n0.803973 0.000000 0.119940 F\n0.500000 0.303973 0.619940 F\n0.500000 0.696027 0.619940 F\n0.163379 0.602832 0.201306 F\n0.102832 0.336621 0.701306 F\n0.897168 0.663379 0.701306 F\n0.836621 0.397168 0.201306 F\n0.336621 0.102832 0.298694 F\n0.663379 0.897168 0.298694 F\n0.602832 0.163379 0.798694 F\n0.397168 0.836621 0.798694 F\n","nsites":40,"nelements":3,"elements":["As","C","F"],"chemical_system":"As-C-F","density":2.56775635979426,"density_atomic":0.05371936985634487,"volume":744.6103725149252,"volume_molar":11.210371186602286,"formula_full":"As8 C8 F24","formula_reduced":"AsCF3","formula_anonymous":"ABC3","energy":-216.54198955,"energy_per_atom":-5.4135497387500005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-205.45398955,"band_gap":3.3193,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3.91e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:25.982000Z","spacegroup":137},{"id":"mp-22960","created_at":"2022-09-04T14:39:08.858068Z","structure_string":"Yb2 Cu2 Bi2\n1.0\n2.297943 -3.980154 0.000000\n2.297943 3.980154 0.000000\n0.000000 0.000000 8.010399\nYb Cu Bi\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.250000 Cu\n0.333333 0.666667 0.750000 Bi\n0.666667 0.333333 0.250000 Bi\n","nsites":6,"nelements":3,"elements":["Yb","Cu","Bi"],"chemical_system":"Bi-Cu-Yb","density":10.098764714355523,"density_atomic":0.04094755526874576,"volume":146.52889435330098,"volume_molar":14.706960453379127,"formula_full":"Yb2 Cu2 Bi2","formula_reduced":"YbCuBi","formula_anonymous":"ABC","energy":-22.02887723,"energy_per_atom":-3.671479538333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-22.02887723,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0030924,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.903000Z","spacegroup":194},{"id":"mp-1203849","created_at":"2022-09-04T14:39:07.278830Z","structure_string":"Ga16 Sb14 Se16 Cl58\n1.0\n11.141573 0.000000 0.000000\n5.302989 15.065196 0.000000\n2.048856 2.934804 19.218280\nGa Sb Se Cl\n16 14 16 58\ndirect\n0.791446 0.373050 0.587427 Ga\n0.208554 0.626950 0.412573 Ga\n0.960521 0.272160 0.997966 Ga\n0.039479 0.727840 0.002034 Ga\n0.636930 0.601637 0.903209 Ga\n0.363070 0.398363 0.096791 Ga\n0.568557 0.798319 0.747963 Ga\n0.431443 0.201681 0.252037 Ga\n0.416746 0.833243 0.496500 Ga\n0.583254 0.166757 0.503500 Ga\n0.775868 0.833267 0.495744 Ga\n0.224132 0.166733 0.504256 Ga\n0.683914 0.047189 0.979419 Ga\n0.316086 0.952811 0.020581 Ga\n0.873048 0.111996 0.811366 Ga\n0.126952 0.888004 0.188634 Ga\n0.220263 0.486951 0.732229 Sb\n0.779737 0.513049 0.267771 Sb\n0.269040 0.706726 0.788632 Sb\n0.730960 0.293274 0.211368 Sb\n0.127097 0.722507 0.611651 Sb\n0.872903 0.277493 0.388349 Sb\n0.939718 0.702668 0.790113 Sb\n0.060282 0.297332 0.209887 Sb\n0.150563 0.258389 0.711621 Sb\n0.849437 0.741611 0.288379 Sb\n0.285794 0.274077 0.882016 Sb\n0.714206 0.725923 0.117984 Sb\n0.499013 0.256569 0.710763 Sb\n0.500987 0.743431 0.289237 Sb\n0.155976 0.580506 0.845155 Se\n0.844024 0.419494 0.154845 Se\n0.060225 0.818419 0.721245 Se\n0.939775 0.181581 0.278755 Se\n0.345483 0.631623 0.675290 Se\n0.654517 0.368377 0.324710 Se\n0.978581 0.625963 0.676903 Se\n0.021419 0.374037 0.323097 Se\n0.085014 0.377296 0.805423 Se\n0.914986 0.622704 0.194577 Se\n0.357972 0.156629 0.788147 Se\n0.642028 0.843371 0.211853 Se\n0.299876 0.338159 0.632867 Se\n0.700124 0.661841 0.367133 Se\n0.430271 0.371192 0.806700 Se\n0.569729 0.628808 0.193300 Se\n0.597877 0.419900 0.638892 Cl\n0.402123 0.580100 0.361108 Cl\n0.858958 0.228261 0.592970 Cl\n0.141042 0.771739 0.407030 Cl\n0.779289 0.438090 0.475984 Cl\n0.220711 0.561910 0.524016 Cl\n0.920814 0.420625 0.638537 Cl\n0.079186 0.579375 0.361463 Cl\n0.972184 0.188305 0.103271 Cl\n0.027816 0.811695 0.896729 Cl\n0.079423 0.184100 0.922624 Cl\n0.920577 0.815900 0.077376 Cl\n0.762049 0.334065 0.976625 Cl\n0.237951 0.665935 0.023375 Cl\n0.062252 0.368713 0.000099 Cl\n0.937748 0.631287 0.999901 Cl\n0.626564 0.588698 0.015213 Cl\n0.373436 0.411302 0.984787 Cl\n0.829315 0.547502 0.856942 Cl\n0.170685 0.452498 0.143058 Cl\n0.504654 0.552981 0.858946 Cl\n0.495346 0.447019 0.141054 Cl\n0.572718 0.756584 0.869899 Cl\n0.427282 0.243416 0.130101 Cl\n0.704060 0.872131 0.726126 Cl\n0.295940 0.127869 0.273874 Cl\n0.631252 0.674144 0.705679 Cl\n0.368748 0.325856 0.294321 Cl\n0.371043 0.878391 0.730717 Cl\n0.628957 0.121609 0.269283 Cl\n0.242996 0.887688 0.559456 Cl\n0.757004 0.112312 0.440544 Cl\n0.470737 0.689103 0.504571 Cl\n0.529263 0.310897 0.495429 Cl\n0.414303 0.902135 0.389871 Cl\n0.585697 0.097865 0.610129 Cl\n0.569736 0.869704 0.549539 Cl\n0.430264 0.130296 0.450461 Cl\n0.875666 0.891649 0.554583 Cl\n0.124334 0.108351 0.445417 Cl\n0.856538 0.688971 0.506286 Cl\n0.143462 0.311029 0.493714 Cl\n0.747723 0.897389 0.387786 Cl\n0.252277 0.102611 0.612214 Cl\n0.700054 0.047263 0.088314 Cl\n0.299946 0.952737 0.911686 Cl\n0.651037 0.931505 0.952264 Cl\n0.348963 0.068495 0.047736 Cl\n0.565073 0.179277 0.926412 Cl\n0.434927 0.820723 0.073588 Cl\n0.883936 0.050832 0.929353 Cl\n0.116064 0.949168 0.070647 Cl\n0.067701 0.055906 0.770622 Cl\n0.932299 0.944094 0.229378 Cl\n0.736582 0.061965 0.773601 Cl\n0.263418 0.938035 0.226399 Cl\n0.811873 0.257747 0.795725 Cl\n0.188127 0.742253 0.204275 Cl\n","nsites":104,"nelements":4,"elements":["Ga","Sb","Se","Cl"],"chemical_system":"Cl-Ga-Sb-Se","density":3.1606068707504154,"density_atomic":0.0322401850862451,"volume":3225.7879327240707,"volume_molar":18.678989416128623,"formula_full":"Ga16 Sb14 Se16 Cl58","formula_reduced":"Ga8Sb7Se8Cl29","formula_anonymous":"A7B8C8D29","energy":-403.63801228,"energy_per_atom":-3.8811347334615385,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-360.47401228,"band_gap":1.6847,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.4005745,"is_theoretical":false,"updated_at":"2021-11-28T01:34:32.206000Z","spacegroup":2},{"id":"mp-646878","created_at":"2022-09-04T14:39:25.269731Z","structure_string":"In32 Sn8 S32\n1.0\n12.641479 0.000000 0.000000\n0.000000 12.641479 0.000000\n0.000000 0.000000 12.641479\nIn Sn S\n32 8 32\ndirect\n0.768793 0.025897 0.432668 In\n0.525897 0.432668 0.731207 In\n0.231207 0.974103 0.567332 In\n0.229839 0.729839 0.770161 In\n0.567332 0.268793 0.474103 In\n0.768793 0.474103 0.932668 In\n0.229839 0.770161 0.270161 In\n0.432668 0.768793 0.025897 In\n0.932668 0.768793 0.474103 In\n0.474103 0.567332 0.268793 In\n0.268793 0.025897 0.067332 In\n0.932668 0.731207 0.974103 In\n0.770161 0.270161 0.229839 In\n0.025897 0.432668 0.768793 In\n0.567332 0.231207 0.974103 In\n0.268793 0.474103 0.567332 In\n0.731207 0.525897 0.432668 In\n0.729839 0.729839 0.729839 In\n0.231207 0.525897 0.067332 In\n0.025897 0.067332 0.268793 In\n0.525897 0.067332 0.231207 In\n0.974103 0.932668 0.731207 In\n0.270161 0.229839 0.770161 In\n0.432668 0.731207 0.525897 In\n0.729839 0.770161 0.229839 In\n0.474103 0.932668 0.768793 In\n0.731207 0.974103 0.932668 In\n0.770161 0.229839 0.729839 In\n0.067332 0.231207 0.525897 In\n0.974103 0.567332 0.231207 In\n0.067332 0.268793 0.025897 In\n0.270161 0.270161 0.270161 In\n0.600400 0.899600 0.100400 Sn\n0.600400 0.600400 0.600400 Sn\n0.399600 0.100400 0.899600 Sn\n0.899600 0.100400 0.600400 Sn\n0.899600 0.399600 0.100400 Sn\n0.100400 0.899600 0.399600 Sn\n0.100400 0.600400 0.899600 Sn\n0.399600 0.399600 0.399600 Sn\n0.074214 0.256000 0.324356 S\n0.425786 0.756000 0.324356 S\n0.756000 0.175644 0.925786 S\n0.256000 0.324356 0.074214 S\n0.925786 0.756000 0.175644 S\n0.575091 0.424909 0.924909 S\n0.744000 0.824356 0.425786 S\n0.925786 0.744000 0.675644 S\n0.675644 0.925786 0.744000 S\n0.425786 0.744000 0.824356 S\n0.175644 0.925786 0.756000 S\n0.574214 0.256000 0.175644 S\n0.074214 0.244000 0.824356 S\n0.756000 0.324356 0.425786 S\n0.824356 0.074214 0.244000 S\n0.075091 0.424909 0.575091 S\n0.175644 0.574214 0.256000 S\n0.824356 0.425786 0.744000 S\n0.575091 0.075091 0.424909 S\n0.075091 0.075091 0.075091 S\n0.256000 0.175644 0.574214 S\n0.675644 0.574214 0.244000 S\n0.424909 0.575091 0.075091 S\n0.244000 0.675644 0.574214 S\n0.744000 0.675644 0.925786 S\n0.324356 0.425786 0.756000 S\n0.324356 0.074214 0.256000 S\n0.244000 0.824356 0.074214 S\n0.424909 0.924909 0.575091 S\n0.924909 0.924909 0.924909 S\n0.574214 0.244000 0.675644 S\n0.924909 0.575091 0.424909 S\n","nsites":72,"nelements":3,"elements":["In","Sn","S"],"chemical_system":"In-S-Sn","density":4.6440722020970195,"density_atomic":0.035640093423028756,"volume":2020.196724666198,"volume_molar":16.897095887265014,"formula_full":"In32 Sn8 S32","formula_reduced":"In4SnS4","formula_anonymous":"AB4C4","energy":-302.69842622,"energy_per_atom":-4.204144808611111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-286.60242622,"band_gap":1.4770000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004374,"is_theoretical":false,"updated_at":"2021-11-28T01:34:37.303000Z","spacegroup":205},{"id":"mp-695984","created_at":"2022-09-04T14:39:08.862252Z","structure_string":"Ba4 Re8 H8 O36\n1.0\n7.409223 0.000000 0.000000\n0.032336 7.638243 0.000000\n1.513099 0.072546 15.698042\nBa Re H O\n4 8 8 36\ndirect\n0.721053 0.321656 0.136746 Ba\n0.278947 0.678344 0.863254 Ba\n0.282648 0.313365 0.362744 Ba\n0.717352 0.686635 0.637256 Ba\n0.217177 0.630556 0.145691 Re\n0.782823 0.369444 0.854309 Re\n0.798072 0.637919 0.352234 Re\n0.201928 0.362081 0.647766 Re\n0.739893 0.804949 0.012749 Re\n0.260107 0.195051 0.987251 Re\n0.262708 0.801141 0.490425 Re\n0.737292 0.198859 0.509575 Re\n0.428451 0.008064 0.213301 H\n0.571549 0.991936 0.786699 H\n0.578367 0.002625 0.276327 H\n0.421633 0.997375 0.723673 H\n0.922674 0.077777 0.292397 H\n0.077326 0.922223 0.707603 H\n0.086610 0.047644 0.225569 H\n0.913390 0.952356 0.774431 H\n0.283054 0.620432 0.036462 O\n0.716946 0.379568 0.963538 O\n0.985635 0.584033 0.160773 O\n0.014365 0.415967 0.839227 O\n0.252725 0.843930 0.182690 O\n0.747275 0.156070 0.817310 O\n0.339572 0.471337 0.198455 O\n0.660428 0.528663 0.801545 O\n0.733097 0.648649 0.461224 O\n0.266903 0.351351 0.538776 O\n0.031731 0.592470 0.338373 O\n0.968269 0.407530 0.661627 O\n0.761241 0.843344 0.305898 O\n0.238759 0.156656 0.694102 O\n0.675119 0.470905 0.306617 O\n0.324881 0.529095 0.693383 O\n0.584742 0.834492 0.936520 O\n0.415258 0.165508 0.063480 O\n0.936675 0.710707 0.961978 O\n0.063325 0.289293 0.038022 O\n0.795340 0.004431 0.058114 O\n0.204660 0.995569 0.941886 O\n0.641312 0.668964 0.094564 O\n0.358688 0.331036 0.905436 O\n0.417311 0.857573 0.563268 O\n0.582689 0.142427 0.436732 O\n0.071746 0.710433 0.548318 O\n0.928254 0.289567 0.451682 O\n0.198165 0.985212 0.433299 O\n0.801835 0.014788 0.566701 O\n0.364781 0.647548 0.418555 O\n0.635219 0.352452 0.581445 O\n0.502330 0.084411 0.246451 O\n0.497670 0.915589 0.753549 O\n0.010218 0.141078 0.252998 O\n0.989782 0.858922 0.747002 O\n","nsites":56,"nelements":4,"elements":["Ba","Re","H","O"],"chemical_system":"Ba-H-O-Re","density":4.902716090693756,"density_atomic":0.06303422293541609,"volume":888.4062877617569,"volume_molar":9.553763780304223,"formula_full":"Ba4 Re8 H8 O36","formula_reduced":"BaRe2H2O9","formula_anonymous":"AB2C2D9","energy":-438.84117505,"energy_per_atom":-7.836449554464286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-414.10917505,"band_gap":3.8947,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009521,"is_theoretical":false,"updated_at":"2021-11-28T01:34:28.602000Z","spacegroup":2},{"id":"mp-8446","created_at":"2022-09-04T14:39:08.865132Z","structure_string":"K4 Cu2 P2\n1.0\n3.715934 -4.954210 0.000000\n3.715934 4.954210 0.000000\n0.000000 0.000000 5.785540\nK Cu P\n4 2 2\ndirect\n0.975289 0.313875 0.750000 K\n0.313875 0.975289 0.750000 K\n0.024711 0.686125 0.250000 K\n0.686125 0.024711 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.732108 0.732108 0.750000 P\n0.267892 0.267892 0.250000 P\n","nsites":8,"nelements":3,"elements":["K","Cu","P"],"chemical_system":"Cu-K-P","density":2.692751492451476,"density_atomic":0.03755551202461481,"volume":213.0179983901325,"volume_molar":16.03530463398539,"formula_full":"K4 Cu2 P2","formula_reduced":"K2CuP","formula_anonymous":"ABC2","energy":-26.09231254,"energy_per_atom":-3.2615390675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.09231254,"band_gap":1.1421,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.16e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:40.986000Z","spacegroup":63},{"id":"mp-683919","created_at":"2022-09-04T14:39:06.465130Z","structure_string":"C140\n1.0\n5.054406 -8.706131 0.000000\n5.054406 8.706131 0.000000\n0.000000 0.000000 17.999963\nC\n140\ndirect\n0.179078 0.371354 0.429720 C\n0.515729 0.626542 0.817426 C\n0.026765 0.480960 0.682930 C\n0.955790 0.437490 0.250000 C\n0.628646 0.820922 0.429720 C\n0.122498 0.739809 0.114172 C\n0.044966 0.280940 0.317276 C\n0.436300 0.563700 0.013174 C\n0.052916 0.358829 0.114226 C\n0.877502 0.260191 0.614172 C\n0.375734 0.767171 0.030501 C\n0.515729 0.626542 0.682574 C\n0.820922 0.628646 0.929720 C\n0.498693 0.733315 0.027928 C\n0.947084 0.641171 0.885774 C\n0.016599 0.475851 0.114164 C\n0.309137 0.403488 0.750000 C\n0.690863 0.596512 0.250000 C\n0.232829 0.624266 0.030501 C\n0.947084 0.641171 0.614226 C\n0.498693 0.733315 0.472072 C\n0.626542 0.515729 0.317426 C\n0.006542 0.685536 0.750000 C\n0.833910 0.755301 0.682584 C\n0.373458 0.484271 0.817426 C\n0.513885 0.486115 0.061065 C\n0.388513 0.892108 0.428646 C\n0.699712 0.749480 0.113923 C\n0.596512 0.690863 0.750000 C\n0.973235 0.519040 0.317070 C\n0.611487 0.107892 0.928646 C\n0.973235 0.519040 0.182930 C\n0.767171 0.375734 0.969499 C\n0.501307 0.266685 0.527928 C\n0.699712 0.749480 0.386077 C\n0.388513 0.892108 0.071354 C\n0.761401 0.757791 0.750000 C\n0.877502 0.260191 0.885828 C\n0.626542 0.515729 0.182574 C\n0.360629 0.407552 0.613836 C\n0.232829 0.624266 0.469499 C\n0.486115 0.513885 0.561065 C\n0.358829 0.052916 0.885774 C\n0.086960 0.767791 0.250000 C\n0.016599 0.475851 0.385836 C\n0.833910 0.755301 0.817416 C\n0.501307 0.266685 0.972072 C\n0.592448 0.639371 0.886164 C\n0.955034 0.719060 0.682724 C\n0.407552 0.360629 0.113836 C\n0.375734 0.767171 0.469499 C\n0.232209 0.913040 0.250000 C\n0.563700 0.436300 0.986826 C\n0.407552 0.360629 0.386164 C\n0.052916 0.358829 0.385774 C\n0.682462 0.038255 0.817183 C\n0.436300 0.563700 0.486826 C\n0.563700 0.436300 0.513174 C\n0.044966 0.280940 0.182724 C\n0.767791 0.086960 0.750000 C\n0.624266 0.232829 0.530501 C\n0.122498 0.739809 0.385828 C\n0.628646 0.820922 0.070280 C\n0.280940 0.044966 0.682724 C\n0.519040 0.973235 0.817070 C\n0.682462 0.038255 0.682817 C\n0.179078 0.371354 0.070280 C\n0.371354 0.179078 0.929720 C\n0.260191 0.877502 0.114172 C\n0.639371 0.592448 0.386164 C\n0.733315 0.498693 0.972072 C\n0.484271 0.373458 0.182574 C\n0.892108 0.388513 0.571354 C\n0.685536 0.006542 0.250000 C\n0.993458 0.314464 0.250000 C\n0.038255 0.682462 0.317183 C\n0.719060 0.955034 0.182724 C\n0.983401 0.524149 0.614164 C\n0.317538 0.961745 0.182817 C\n0.524149 0.983401 0.114164 C\n0.480960 0.026765 0.317070 C\n0.250520 0.300288 0.386077 C\n0.913040 0.232209 0.750000 C\n0.300288 0.250520 0.886077 C\n0.475851 0.016599 0.885836 C\n0.437490 0.955790 0.750000 C\n0.733315 0.498693 0.527928 C\n0.892108 0.388513 0.928646 C\n0.373458 0.484271 0.682574 C\n0.107892 0.611487 0.428646 C\n0.166090 0.244699 0.182584 C\n0.371354 0.179078 0.570280 C\n0.757791 0.761401 0.250000 C\n0.641171 0.947084 0.114226 C\n0.562510 0.044210 0.250000 C\n0.280940 0.044966 0.817276 C\n0.486115 0.513885 0.938935 C\n0.266685 0.501307 0.027928 C\n0.107892 0.611487 0.071354 C\n0.961745 0.317538 0.682817 C\n0.624266 0.232829 0.969499 C\n0.513885 0.486115 0.438935 C\n0.749480 0.699712 0.613923 C\n0.767171 0.375734 0.530501 C\n0.360629 0.407552 0.886164 C\n0.739809 0.122498 0.614172 C\n0.611487 0.107892 0.571354 C\n0.749480 0.699712 0.886077 C\n0.266685 0.501307 0.472072 C\n0.519040 0.973235 0.682930 C\n0.244699 0.166090 0.817416 C\n0.044210 0.562510 0.750000 C\n0.641171 0.947084 0.385774 C\n0.238599 0.242209 0.250000 C\n0.166090 0.244699 0.317416 C\n0.244699 0.166090 0.682584 C\n0.755301 0.833910 0.182584 C\n0.475851 0.016599 0.614164 C\n0.250520 0.300288 0.113923 C\n0.755301 0.833910 0.317416 C\n0.480960 0.026765 0.182930 C\n0.524149 0.983401 0.385836 C\n0.317538 0.961745 0.317183 C\n0.983401 0.524149 0.885836 C\n0.403488 0.309137 0.250000 C\n0.300288 0.250520 0.613923 C\n0.820922 0.628646 0.570280 C\n0.719060 0.955034 0.317276 C\n0.038255 0.682462 0.182817 C\n0.242209 0.238599 0.750000 C\n0.314464 0.993458 0.750000 C\n0.955034 0.719060 0.817276 C\n0.961745 0.317538 0.817183 C\n0.358829 0.052916 0.614226 C\n0.592448 0.639371 0.613836 C\n0.026765 0.480960 0.817070 C\n0.739809 0.122498 0.885828 C\n0.484271 0.373458 0.317426 C\n0.639371 0.592448 0.113836 C\n0.260191 0.877502 0.385828 C\n","nsites":140,"nelements":1,"elements":["C"],"chemical_system":"C","density":1.7625787211241286,"density_atomic":0.08837534167749117,"volume":1584.1522911549594,"volume_molar":6.814277201865477,"formula_full":"C140","formula_reduced":"C","formula_anonymous":"A","energy":-1242.95536728,"energy_per_atom":-8.87825262342857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1242.95536728,"band_gap":1.1046999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024288,"is_theoretical":false,"updated_at":"2021-11-28T01:34:28.965000Z","spacegroup":63},{"id":"mp-5971","created_at":"2022-09-04T14:39:25.404895Z","structure_string":"Y3 B3 Pt6\n1.0\n2.679753 -4.641468 0.000000\n2.679753 4.641468 0.000000\n0.000000 0.000000 7.994257\nY B Pt\n3 3 6\ndirect\n0.500000 0.500000 0.333333 Y\n0.000000 0.500000 0.666667 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.166667 B\n0.500000 0.500000 0.833333 B\n0.500000 0.000000 0.500000 B\n0.304809 0.152405 0.666667 Pt\n0.152405 0.847595 0.333333 Pt\n0.847595 0.695191 0.000000 Pt\n0.847595 0.152405 0.333333 Pt\n0.152405 0.304809 0.000000 Pt\n0.695191 0.847595 0.666667 Pt\n","nsites":12,"nelements":3,"elements":["Y","B","Pt"],"chemical_system":"B-Pt-Y","density":12.271739652862722,"density_atomic":0.06034246095599964,"volume":198.86494203062298,"volume_molar":9.979938942813765,"formula_full":"Y3 B3 Pt6","formula_reduced":"YBPt2","formula_anonymous":"ABC2","energy":-87.87996329,"energy_per_atom":-7.3233302741666675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.87996329,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007171,"is_theoretical":false,"updated_at":"2021-11-28T01:34:36.594000Z","spacegroup":180},{"id":"mp-2531","created_at":"2022-09-04T14:39:08.882870Z","structure_string":"Er4 Co34\n1.0\n4.134689 -7.161491 0.000000\n4.134689 7.161491 0.000000\n0.000000 0.000000 8.074812\nEr Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Er\n0.000000 0.000000 0.750000 Er\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.328172 0.954311 0.250000 Co\n0.373861 0.328172 0.750000 Co\n0.954311 0.626139 0.750000 Co\n0.045689 0.373861 0.250000 Co\n0.626139 0.671828 0.250000 Co\n0.373861 0.045689 0.750000 Co\n0.671828 0.626139 0.750000 Co\n0.671828 0.045689 0.750000 Co\n0.954311 0.328172 0.750000 Co\n0.045689 0.671828 0.250000 Co\n0.626139 0.954311 0.250000 Co\n0.328172 0.373861 0.250000 Co\n0.166498 0.332996 0.977583 Co\n0.833502 0.166498 0.477583 Co\n0.332996 0.166498 0.477583 Co\n0.667004 0.833502 0.977583 Co\n0.166498 0.833502 0.977583 Co\n0.833502 0.667004 0.022417 Co\n0.833502 0.166498 0.022417 Co\n0.833502 0.667004 0.477583 Co\n0.332996 0.166498 0.022417 Co\n0.667004 0.833502 0.522417 Co\n0.166498 0.332996 0.522417 Co\n0.166498 0.833502 0.522417 Co\n0.333333 0.666667 0.106280 Co\n0.666667 0.333333 0.606280 Co\n0.666667 0.333333 0.893720 Co\n0.333333 0.666667 0.393720 Co\n","nsites":38,"nelements":2,"elements":["Er","Co"],"chemical_system":"Co-Er","density":9.281135182242584,"density_atomic":0.07946481598628438,"volume":478.1990561276678,"volume_molar":7.578373756052516,"formula_full":"Er4 Co34","formula_reduced":"Er2Co17","formula_anonymous":"A2B17","energy":-264.00406372,"energy_per_atom":-6.947475361052631,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-264.00406372,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":50.3834843,"is_theoretical":false,"updated_at":"2021-11-28T01:34:41.045000Z","spacegroup":194},{"id":"mp-1204116","created_at":"2022-09-04T14:39:08.885672Z","structure_string":"Sr4 Ag8 C16 N16 O8\n1.0\n0.000000 -7.156535 0.000000\n-8.275692 0.000000 0.000000\n0.000000 0.000000 -18.500769\nSr Ag C N O\n4 8 16 16 8\ndirect\n0.733422 0.353362 0.250000 Sr\n0.266578 0.646638 0.750000 Sr\n0.766578 0.353362 0.750000 Sr\n0.233422 0.646638 0.250000 Sr\n0.500000 0.000000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.750000 0.611895 0.500000 Ag\n0.250000 0.388105 0.000000 Ag\n0.250000 0.388105 0.500000 Ag\n0.750000 0.611895 0.000000 Ag\n0.109201 0.898072 0.908780 C\n0.890799 0.101928 0.408780 C\n0.390799 0.898072 0.091220 C\n0.609201 0.101928 0.591220 C\n0.890799 0.101928 0.091220 C\n0.109201 0.898072 0.591220 C\n0.609201 0.101928 0.908780 C\n0.390799 0.898072 0.408780 C\n0.121277 0.400843 0.900521 C\n0.878723 0.599157 0.400521 C\n0.378723 0.400843 0.099479 C\n0.621277 0.599157 0.599479 C\n0.878723 0.599157 0.099479 C\n0.121277 0.400843 0.599479 C\n0.621277 0.599157 0.900521 C\n0.378723 0.400843 0.400521 C\n0.169839 0.835046 0.857213 N\n0.830161 0.164954 0.357213 N\n0.330161 0.835046 0.142787 N\n0.669839 0.164954 0.642787 N\n0.830161 0.164954 0.142787 N\n0.169839 0.835046 0.642787 N\n0.669839 0.164954 0.857213 N\n0.330161 0.835046 0.357213 N\n0.051857 0.418791 0.843663 N\n0.948143 0.581209 0.343663 N\n0.448143 0.418791 0.156337 N\n0.551857 0.581209 0.656337 N\n0.948143 0.581209 0.156337 N\n0.051857 0.418791 0.656337 N\n0.551857 0.581209 0.843663 N\n0.448143 0.418791 0.343663 N\n0.600117 0.659834 0.250000 O\n0.399883 0.340166 0.750000 O\n0.899883 0.659834 0.750000 O\n0.100117 0.340166 0.250000 O\n0.486013 0.109222 0.250000 O\n0.513987 0.890778 0.750000 O\n0.013987 0.109222 0.750000 O\n0.986013 0.890778 0.250000 O\n","nsites":52,"nelements":5,"elements":["Sr","Ag","C","N","O"],"chemical_system":"Ag-C-N-O-Sr","density":2.6637701832951515,"density_atomic":0.047457673536244305,"volume":1095.7132140134647,"volume_molar":12.689498475732863,"formula_full":"Sr4 Ag8 C16 N16 O8","formula_reduced":"SrAg2C4(N2O)2","formula_anonymous":"AB2C2D4E4","energy":-338.44577655,"energy_per_atom":-6.508572625961539,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-327.17377655,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9999986,"is_theoretical":false,"updated_at":"2021-11-28T01:34:40.541000Z","spacegroup":57},{"id":"mp-1202994","created_at":"2022-09-04T14:39:08.887006Z","structure_string":"Al4 Si4 H44 C12 O4\n1.0\n0.000000 8.345167 0.000000\n2.092277 0.000000 -10.096364\n-10.145511 -4.172584 0.000000\nAl Si H C O\n4 4 44 12 4\ndirect\n0.391809 0.888489 0.993125 Al\n0.398684 0.611511 0.006875 Al\n0.608191 0.111511 0.006875 Al\n0.601316 0.388489 0.993125 Al\n0.453621 0.135552 0.241889 Si\n0.211732 0.364448 0.758111 Si\n0.546379 0.864448 0.758111 Si\n0.788268 0.635552 0.241889 Si\n0.192282 0.993649 0.209750 H\n0.982532 0.506351 0.790250 H\n0.807718 0.006351 0.790250 H\n0.017468 0.493649 0.209750 H\n0.386792 0.924519 0.301113 H\n0.085680 0.575481 0.698887 H\n0.613208 0.075481 0.698887 H\n0.914320 0.424519 0.301113 H\n0.315358 0.065844 0.381414 H\n0.933944 0.434156 0.618586 H\n0.684642 0.934156 0.618586 H\n0.066056 0.565844 0.381414 H\n0.402758 0.361648 0.192786 H\n0.209972 0.138352 0.807214 H\n0.597242 0.638352 0.807214 H\n0.790028 0.861648 0.192786 H\n0.203112 0.262079 0.135378 H\n0.067735 0.237921 0.864622 H\n0.796888 0.737921 0.864622 H\n0.932265 0.762079 0.135378 H\n0.314935 0.329503 0.309822 H\n0.005114 0.170497 0.690178 H\n0.685065 0.670497 0.690178 H\n0.994886 0.829503 0.309822 H\n0.751781 0.248401 0.358404 H\n0.393377 0.251599 0.641596 H\n0.248219 0.751599 0.641596 H\n0.606623 0.748401 0.358404 H\n0.658246 0.222226 0.474541 H\n0.183706 0.277774 0.525459 H\n0.341754 0.777774 0.525459 H\n0.816294 0.722226 0.474541 H\n0.744905 0.088722 0.396537 H\n0.348367 0.411278 0.603463 H\n0.255095 0.911278 0.603463 H\n0.651633 0.588722 0.396537 H\n0.186377 0.895352 0.929436 H\n0.256940 0.604648 0.070564 H\n0.813623 0.104648 0.070564 H\n0.743060 0.395352 0.929436 H\n0.475038 0.801138 0.113172 H\n0.361866 0.698862 0.886828 H\n0.524962 0.198862 0.886828 H\n0.638134 0.301138 0.113172 H\n0.324783 0.017379 0.285952 C\n0.038831 0.482621 0.714048 C\n0.675217 0.982621 0.714048 C\n0.961169 0.517379 0.285952 C\n0.332304 0.286377 0.216045 C\n0.116259 0.213623 0.783955 C\n0.667696 0.713623 0.783955 C\n0.883741 0.786377 0.216045 C\n0.673303 0.177617 0.380312 C\n0.292991 0.322383 0.619688 C\n0.326697 0.822383 0.619688 C\n0.707009 0.677617 0.380312 C\n0.479763 0.063738 0.098791 O\n0.380972 0.436262 0.901209 O\n0.520237 0.936262 0.901209 O\n0.619028 0.563738 0.098791 O\n","nsites":68,"nelements":5,"elements":["Al","Si","H","C","O"],"chemical_system":"Al-C-H-O-Si","density":0.9183341172401829,"density_atomic":0.07954904220757905,"volume":854.818588796551,"volume_molar":7.570349802937337,"formula_full":"Al4 Si4 H44 C12 O4","formula_reduced":"AlSiH11C3O","formula_anonymous":"ABCD3E11","energy":-348.3385197,"energy_per_atom":-5.122625289705883,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-345.5905197,"band_gap":4.9837,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0431435,"is_theoretical":false,"updated_at":"2021-11-28T01:34:34.872000Z","spacegroup":15},{"id":"mp-1198736","created_at":"2022-09-04T14:39:25.395698Z","structure_string":"Nd3 Cd33\n1.0\n9.456332 0.000000 0.000000\n0.000000 9.456332 0.000000\n0.000000 0.000000 9.456332\nNd Cd\n3 33\ndirect\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Cd\n0.155341 0.155341 0.844659 Cd\n0.155341 0.844659 0.155341 Cd\n0.844659 0.155341 0.155341 Cd\n0.844659 0.844659 0.844659 Cd\n0.844659 0.844659 0.155341 Cd\n0.844659 0.155341 0.844659 Cd\n0.155341 0.844659 0.844659 Cd\n0.155341 0.155341 0.155341 Cd\n0.345704 0.345704 0.000000 Cd\n0.345704 0.000000 0.654296 Cd\n0.000000 0.345704 0.654296 Cd\n0.345704 0.654296 0.000000 Cd\n0.345704 0.000000 0.345704 Cd\n0.000000 0.654296 0.345704 Cd\n0.654296 0.345704 0.000000 Cd\n0.654296 0.000000 0.345704 Cd\n0.000000 0.345704 0.345704 Cd\n0.654296 0.654296 0.000000 Cd\n0.654296 0.000000 0.654296 Cd\n0.000000 0.654296 0.654296 Cd\n0.264680 0.264680 0.500000 Cd\n0.264680 0.500000 0.735320 Cd\n0.500000 0.264680 0.735320 Cd\n0.264680 0.735320 0.500000 Cd\n0.264680 0.500000 0.264680 Cd\n0.500000 0.735320 0.264680 Cd\n0.735320 0.264680 0.500000 Cd\n0.735320 0.500000 0.264680 Cd\n0.500000 0.264680 0.264680 Cd\n0.735320 0.735320 0.500000 Cd\n0.735320 0.500000 0.735320 Cd\n0.500000 0.735320 0.735320 Cd\n","nsites":36,"nelements":2,"elements":["Nd","Cd"],"chemical_system":"Cd-Nd","density":8.134321979125732,"density_atomic":0.04257301097644024,"volume":845.6061522151269,"volume_molar":14.14544243378189,"formula_full":"Nd3 Cd33","formula_reduced":"NdCd11","formula_anonymous":"AB11","energy":-49.78552888,"energy_per_atom":-1.3829313577777778,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-49.78552888,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015247,"is_theoretical":false,"updated_at":"2021-11-28T01:34:36.356000Z","spacegroup":221}]}