{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-decomposes_to&page=10121","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-decomposes_to&page=10119","results":[{"id":"mp-1177429","created_at":"2022-09-04T14:47:06.715381Z","structure_string":"Li16 Fe12 Si12 O48\n1.0\n8.797010 0.000000 0.000000\n0.000000 8.926548 0.000000\n0.000000 8.904918 15.297550\nLi Fe Si O\n16 12 12 48\ndirect\n0.941547 0.880254 0.096559 Li\n0.437600 0.574686 0.317233 Li\n0.067375 0.304063 0.538300 Li\n0.701568 0.995398 0.751734 Li\n0.201568 0.004602 0.748266 Li\n0.567375 0.695937 0.961700 Li\n0.937600 0.425314 0.182767 Li\n0.441547 0.119746 0.403441 Li\n0.558453 0.880254 0.596559 Li\n0.062400 0.574686 0.817233 Li\n0.432625 0.304063 0.038300 Li\n0.798432 0.995398 0.251734 Li\n0.298432 0.004602 0.248266 Li\n0.932625 0.695937 0.461700 Li\n0.562400 0.425314 0.682767 Li\n0.058453 0.119746 0.903441 Li\n0.359752 0.033111 0.909524 Fe\n0.146217 0.648488 0.269228 Fe\n0.366957 0.331698 0.572274 Fe\n0.866957 0.668302 0.927726 Fe\n0.646217 0.351512 0.230772 Fe\n0.859752 0.966889 0.590476 Fe\n0.140248 0.033111 0.409524 Fe\n0.353783 0.648488 0.769228 Fe\n0.133043 0.331698 0.072274 Fe\n0.633043 0.668302 0.427726 Fe\n0.853783 0.351512 0.730772 Fe\n0.640248 0.966889 0.090476 Fe\n0.726433 0.032325 0.908347 Si\n0.783242 0.648612 0.265303 Si\n0.732324 0.315605 0.573708 Si\n0.232324 0.684395 0.926292 Si\n0.283242 0.351388 0.234697 Si\n0.226433 0.967675 0.591653 Si\n0.773567 0.032325 0.408347 Si\n0.716758 0.648612 0.765303 Si\n0.767676 0.315605 0.073708 Si\n0.267676 0.684395 0.426292 Si\n0.216758 0.351388 0.734697 Si\n0.273567 0.967675 0.091653 Si\n0.556983 0.121274 0.896098 O\n0.777431 0.944618 0.012246 O\n0.141219 0.820866 0.148530 O\n0.212277 0.482642 0.479813 O\n0.219094 0.139488 0.811353 O\n0.640857 0.607003 0.330491 O\n0.717993 0.254062 0.681183 O\n0.949969 0.614557 0.313000 O\n0.568158 0.278328 0.545213 O\n0.718946 0.886608 0.878163 O\n0.870496 0.196535 0.567168 O\n0.776003 0.538648 0.212763 O\n0.370496 0.803465 0.932832 O\n0.218946 0.113392 0.621837 O\n0.276003 0.461352 0.287237 O\n0.068158 0.721672 0.954787 O\n0.449969 0.385443 0.187000 O\n0.217993 0.745938 0.818817 O\n0.719094 0.860512 0.688647 O\n0.140857 0.392997 0.169509 O\n0.712277 0.517358 0.020187 O\n0.641219 0.179134 0.351470 O\n0.277431 0.055382 0.487754 O\n0.056983 0.878726 0.603902 O\n0.943017 0.121274 0.396098 O\n0.722569 0.944618 0.512246 O\n0.358781 0.820866 0.648530 O\n0.287723 0.482642 0.979813 O\n0.859143 0.607003 0.830491 O\n0.280906 0.139488 0.311353 O\n0.782007 0.254062 0.181183 O\n0.550031 0.614557 0.813000 O\n0.931842 0.278328 0.045213 O\n0.723997 0.538648 0.712763 O\n0.781054 0.886608 0.378163 O\n0.629504 0.196535 0.067168 O\n0.223997 0.461352 0.787237 O\n0.129504 0.803465 0.432832 O\n0.281054 0.113392 0.121837 O\n0.431842 0.721672 0.454787 O\n0.050031 0.385443 0.687000 O\n0.282007 0.745938 0.318817 O\n0.359143 0.392997 0.669509 O\n0.780906 0.860512 0.188647 O\n0.787723 0.517358 0.520187 O\n0.858781 0.179134 0.851470 O\n0.222569 0.055382 0.987754 O\n0.443017 0.878726 0.103902 O\n","nsites":88,"nelements":4,"elements":["Li","Fe","Si","O"],"chemical_system":"Fe-Li-O-Si","density":2.6073225494034933,"density_atomic":0.07325582446218831,"volume":1201.2696689451914,"volume_molar":8.220698905802891,"formula_full":"Li16 Fe12 Si12 O48","formula_reduced":"Li4Fe3(SiO4)3","formula_anonymous":"A3B3C4D12","energy":-652.15541679,"energy_per_atom":-7.410857008977273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-592.10741679,"band_gap":1.7633,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":56.0889253,"is_theoretical":true,"updated_at":"2021-11-28T01:37:53.720000Z","spacegroup":14},{"id":"mp-756333","created_at":"2022-09-04T14:47:06.732508Z","structure_string":"Li2 Fe4 P4 H2 O16\n1.0\n5.026686 -0.000054 -0.036150\n-0.000088 8.635243 0.001041\n-1.930060 0.000734 7.538815\nLi Fe P H O\n2 4 4 2 16\ndirect\n0.008443 0.996041 0.497078 Li\n0.491562 0.496025 0.002903 Li\n0.379461 0.842596 0.836029 Fe\n0.893457 0.653988 0.320512 Fe\n0.120707 0.342516 0.664135 Fe\n0.606374 0.153972 0.179393 Fe\n0.125307 0.356052 0.279264 P\n0.374742 0.856103 0.220725 P\n0.636814 0.145708 0.777648 P\n0.863134 0.645668 0.722383 P\n0.523529 0.519118 0.503333 H\n0.976564 0.019107 0.996672 H\n0.084946 0.531580 0.819393 O\n0.414701 0.031748 0.680611 O\n0.007459 0.203455 0.333831 O\n0.492446 0.703617 0.165918 O\n0.148693 0.829192 0.319198 O\n0.351353 0.329271 0.180760 O\n0.249148 0.449479 0.459045 O\n0.251002 0.949741 0.041026 O\n0.508584 0.295361 0.827886 O\n0.991688 0.795334 0.672312 O\n0.636651 0.671245 0.818671 O\n0.863173 0.171286 0.681264 O\n0.776096 0.065461 0.969824 O\n0.723821 0.565678 0.530103 O\n0.608462 0.959304 0.330082 O\n0.891681 0.459363 0.170001 O\n","nsites":28,"nelements":5,"elements":["Li","Fe","P","H","O"],"chemical_system":"Fe-H-Li-O-P","density":3.147714028181845,"density_atomic":0.08572331899825902,"volume":326.63224344555135,"volume_molar":7.025090524227491,"formula_full":"Li2 Fe4 P4 H2 O16","formula_reduced":"LiFe2P2HO8","formula_anonymous":"ABC2D2E8","energy":-209.09104969,"energy_per_atom":-7.4675374889285715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-189.07504969,"band_gap":3.5894000000000004,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.2e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.388000Z","spacegroup":4},{"id":"mp-759082","created_at":"2022-09-04T14:47:06.759002Z","structure_string":"Li6 V3 Cr3 P6 O24 F6\n1.0\n5.214606 0.000000 0.000000\n-2.320525 6.970146 0.000000\n-0.632170 -1.274175 14.911212\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.934660 0.015530 0.204944 Li\n0.731871 0.650362 0.461032 Li\n0.397435 0.315600 0.128117 Li\n0.602565 0.684400 0.871883 Li\n0.268129 0.349638 0.538968 Li\n0.065340 0.984470 0.795056 Li\n0.000000 0.500000 0.000000 V\n0.667167 0.666943 0.666345 V\n0.332833 0.333057 0.333655 V\n0.000000 0.000000 0.000000 Cr\n0.666853 0.166477 0.666682 Cr\n0.333147 0.833523 0.333318 Cr\n0.891392 0.452700 0.214102 P\n0.774338 0.213345 0.453521 P\n0.557386 0.117643 0.880375 P\n0.442614 0.882357 0.119625 P\n0.225662 0.786655 0.546479 P\n0.108608 0.547300 0.785898 P\n0.990237 0.346011 0.737649 O\n0.862286 0.210026 0.553503 O\n0.763793 0.001801 0.888684 O\n0.655721 0.012314 0.404541 O\n0.805119 0.458717 0.113894 O\n0.953592 0.670394 0.584036 O\n0.907175 0.666947 0.778200 O\n0.619261 0.336185 0.250984 O\n0.675920 0.320949 0.928989 O\n0.573597 0.333717 0.445015 O\n0.472906 0.122622 0.780390 O\n0.713832 0.998665 0.082517 O\n0.286168 0.001335 0.917483 O\n0.527094 0.877378 0.219610 O\n0.426403 0.666283 0.554985 O\n0.324080 0.679051 0.071011 O\n0.380739 0.663815 0.749016 O\n0.092825 0.333053 0.221800 O\n0.046408 0.329606 0.415964 O\n0.194881 0.541283 0.886106 O\n0.344279 0.987686 0.595459 O\n0.236207 0.998199 0.111316 O\n0.137714 0.789974 0.446497 O\n0.009763 0.653989 0.262351 O\n0.847247 0.717175 0.976249 F\n0.819632 0.958327 0.690482 F\n0.514677 0.375177 0.643039 F\n0.485323 0.624823 0.356961 F\n0.180368 0.041673 0.309518 F\n0.152753 0.282825 0.023751 F\n","nsites":48,"nelements":6,"elements":["Li","V","Cr","P","O","F"],"chemical_system":"Cr-F-Li-O-P-V","density":3.168909298169975,"density_atomic":0.08856556905086005,"volume":541.971338460382,"volume_molar":6.799641016862545,"formula_full":"Li6 V3 Cr3 P6 O24 F6","formula_reduced":"Li2VCrP2(O4F)2","formula_anonymous":"ABC2D2E2F8","energy":-364.6624743800001,"energy_per_atom":-7.597134882916669,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-334.30547438,"band_gap":1.8744,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.0000002,"is_theoretical":true,"updated_at":"2021-11-28T01:37:57.702000Z","spacegroup":2},{"id":"mp-973599","created_at":"2022-09-04T14:47:24.187370Z","structure_string":"Hg6 As2\n1.0\n3.061227 -5.302200 0.000000\n3.061227 5.302200 0.000000\n0.000000 0.000000 5.983545\nHg As\n6 2\ndirect\n0.166865 0.333729 0.250000 Hg\n0.666271 0.833135 0.250000 Hg\n0.166865 0.833135 0.250000 Hg\n0.833135 0.666271 0.750000 Hg\n0.333729 0.166865 0.750000 Hg\n0.833135 0.166865 0.750000 Hg\n0.333333 0.666667 0.750000 As\n0.666667 0.333333 0.250000 As\n","nsites":8,"nelements":2,"elements":["Hg","As"],"chemical_system":"As-Hg","density":11.569902012946214,"density_atomic":0.04118601651059232,"volume":194.24068355682178,"volume_molar":14.621809221222478,"formula_full":"Hg6 As2","formula_reduced":"Hg3As","formula_anonymous":"AB3","energy":-8.92642559,"energy_per_atom":-1.11580319875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.92642559,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001164,"is_theoretical":true,"updated_at":"2021-11-28T01:38:07.215000Z","spacegroup":194},{"id":"mp-758230","created_at":"2022-09-04T14:47:06.689529Z","structure_string":"Li4 Mn6 P8 O28\n1.0\n7.387517 0.000000 0.000000\n0.000000 6.457261 0.000000\n0.000000 0.938372 13.874651\nLi Mn P O\n4 6 8 28\ndirect\n0.690568 0.567877 0.950655 Li\n0.823452 0.013728 0.566721 Li\n0.323452 0.986272 0.433279 Li\n0.190568 0.432123 0.049345 Li\n0.017418 0.830498 0.900680 Mn\n0.378967 0.269965 0.724971 Mn\n0.855737 0.546506 0.611549 Mn\n0.355737 0.453494 0.388451 Mn\n0.878967 0.730035 0.275029 Mn\n0.517418 0.169502 0.099320 Mn\n0.693545 0.102616 0.890645 P\n0.012572 0.361812 0.826845 P\n0.192138 0.875296 0.675177 P\n0.484019 0.649533 0.583110 P\n0.984019 0.350467 0.416890 P\n0.692138 0.124704 0.324823 P\n0.512572 0.638188 0.173155 P\n0.193545 0.897384 0.109355 P\n0.631064 0.251910 0.966397 O\n0.707486 0.874628 0.927163 O\n0.915294 0.150283 0.876463 O\n0.921053 0.532348 0.881913 O\n0.214761 0.339563 0.846497 O\n0.605141 0.149136 0.793724 O\n0.176353 0.887573 0.783584 O\n0.969421 0.367635 0.720021 O\n0.333015 0.679595 0.666118 O\n0.540462 0.422925 0.608864 O\n0.285526 0.065216 0.626119 O\n0.649140 0.789248 0.594937 O\n0.016475 0.818711 0.624068 O\n0.389950 0.689735 0.485128 O\n0.889950 0.310265 0.514872 O\n0.516475 0.181289 0.375932 O\n0.149140 0.210752 0.405063 O\n0.785526 0.934784 0.373881 O\n0.040462 0.577075 0.391136 O\n0.833015 0.320405 0.333882 O\n0.469421 0.632365 0.279979 O\n0.676353 0.112427 0.216416 O\n0.105141 0.850864 0.206276 O\n0.714761 0.660437 0.153503 O\n0.421053 0.467652 0.118087 O\n0.415294 0.849717 0.123537 O\n0.207486 0.125372 0.072837 O\n0.131064 0.748090 0.033603 O\n","nsites":46,"nelements":4,"elements":["Li","Mn","P","O"],"chemical_system":"Li-Mn-O-P","density":2.6422678879626136,"density_atomic":0.0695006601661084,"volume":661.8642166859825,"volume_molar":8.664868428022015,"formula_full":"Li4 Mn6 P8 O28","formula_reduced":"Li2Mn3(P2O7)2","formula_anonymous":"A2B3C4D14","energy":-362.41842258,"energy_per_atom":-7.8786613604347835,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-333.17442258,"band_gap":2.3814,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":29.9999308,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.767000Z","spacegroup":4},{"id":"mp-555095","created_at":"2022-09-04T14:47:06.704929Z","structure_string":"Ba10 Re6 N2 O36\n1.0\n5.733603 -9.930892 0.000000\n5.733603 9.930892 0.000000\n0.000000 0.000000 7.814350\nBa Re N O\n10 6 2 36\ndirect\n0.279269 0.279269 0.252137 Ba\n0.000000 0.720731 0.252137 Ba\n0.666667 0.333333 0.503271 Ba\n0.720731 0.000000 0.252137 Ba\n0.000000 0.279269 0.752137 Ba\n0.333333 0.666667 0.503271 Ba\n0.666667 0.333333 0.003271 Ba\n0.279269 0.000000 0.752137 Ba\n0.333333 0.666667 0.003271 Ba\n0.720731 0.720731 0.752137 Ba\n0.395628 0.395628 0.802355 Re\n0.000000 0.395628 0.302355 Re\n0.395628 0.000000 0.302355 Re\n0.604372 0.000000 0.802355 Re\n0.000000 0.604372 0.802355 Re\n0.604372 0.604372 0.302355 Re\n0.000000 0.000000 0.438769 N\n0.000000 0.000000 0.938769 N\n0.695091 0.000000 0.620064 O\n0.449603 0.872384 0.261037 O\n0.870976 0.268072 0.444262 O\n0.397096 0.268072 0.944262 O\n0.889494 0.889494 0.436742 O\n0.422781 0.550397 0.261037 O\n0.000000 0.889494 0.936742 O\n0.000000 0.110506 0.436742 O\n0.577219 0.127616 0.261037 O\n0.731928 0.129024 0.944262 O\n0.872384 0.422781 0.761037 O\n0.449603 0.577219 0.761037 O\n0.695091 0.695091 0.120064 O\n0.127616 0.577219 0.261037 O\n0.000000 0.695091 0.620064 O\n0.129024 0.731928 0.944262 O\n0.889494 0.000000 0.936742 O\n0.872384 0.449603 0.261037 O\n0.127616 0.550397 0.761037 O\n0.268072 0.397096 0.944262 O\n0.268072 0.870976 0.444262 O\n0.129024 0.397096 0.444262 O\n0.304909 0.000000 0.120064 O\n0.397096 0.129024 0.444262 O\n0.602904 0.731928 0.444262 O\n0.422781 0.872384 0.761037 O\n0.110506 0.000000 0.436742 O\n0.577219 0.449603 0.761037 O\n0.602904 0.870976 0.944262 O\n0.550397 0.422781 0.261037 O\n0.110506 0.110506 0.936742 O\n0.000000 0.304909 0.120064 O\n0.550397 0.127616 0.761037 O\n0.731928 0.602904 0.444262 O\n0.870976 0.602904 0.944262 O\n0.304909 0.304909 0.620064 O\n","nsites":54,"nelements":4,"elements":["Ba","Re","N","O"],"chemical_system":"Ba-N-O-Re","density":5.774327147639443,"density_atomic":0.06068132112253734,"volume":889.8949297915688,"volume_molar":9.924208386694712,"formula_full":"Ba10 Re6 N2 O36","formula_reduced":"Ba5Re3NO18","formula_anonymous":"AB3C5D18","energy":-426.87612323,"energy_per_atom":-7.905113393148149,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-402.14412323,"band_gap":2.3,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001607,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.796000Z","spacegroup":185},{"id":"mp-1184441","created_at":"2022-09-04T14:47:06.714267Z","structure_string":"Eu6 Nb2\n1.0\n3.481698 -6.030477 0.000000\n3.481698 6.030477 0.000000\n0.000000 0.000000 5.520624\nEu Nb\n6 2\ndirect\n0.825168 0.174832 0.750000 Eu\n0.349664 0.174832 0.750000 Eu\n0.825168 0.650336 0.750000 Eu\n0.650336 0.825168 0.250000 Eu\n0.174832 0.825168 0.250000 Eu\n0.174832 0.349664 0.250000 Eu\n0.666667 0.333333 0.250000 Nb\n0.333333 0.666667 0.750000 Nb\n","nsites":8,"nelements":2,"elements":["Eu","Nb"],"chemical_system":"Eu-Nb","density":7.861962819060764,"density_atomic":0.034508736532809774,"volume":231.82535217984184,"volume_molar":17.451061282044755,"formula_full":"Eu6 Nb2","formula_reduced":"Eu3Nb","formula_anonymous":"AB3","energy":-76.96170262,"energy_per_atom":-9.6202128275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-76.96170262,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":45.9471924,"is_theoretical":true,"updated_at":"2021-11-28T01:37:55.583000Z","spacegroup":194},{"id":"mp-755988","created_at":"2022-09-04T14:47:06.717130Z","structure_string":"Hf6 N8\n1.0\n0.000000 4.536386 4.536386\n4.536386 0.000000 4.536386\n4.536386 4.536386 0.000000\nHf N\n6 8\ndirect\n0.625000 0.625000 0.125000 Hf\n0.625000 0.625000 0.625000 Hf\n0.250000 0.250000 0.250000 Hf\n0.625000 0.125000 0.625000 Hf\n0.000000 0.000000 0.000000 Hf\n0.125000 0.625000 0.625000 Hf\n0.867223 0.867223 0.398332 N\n0.867223 0.398332 0.867223 N\n0.398332 0.867223 0.867223 N\n0.867223 0.867223 0.867223 N\n0.382777 0.382777 0.382777 N\n0.851668 0.382777 0.382777 N\n0.382777 0.382777 0.851668 N\n0.382777 0.851668 0.382777 N\n","nsites":14,"nelements":2,"elements":["Hf","N"],"chemical_system":"Hf-N","density":10.521350594503051,"density_atomic":0.07498390185899959,"volume":186.70674175272617,"volume_molar":8.031244854827758,"formula_full":"Hf6 N8","formula_reduced":"Hf3N4","formula_anonymous":"A3B4","energy":-152.39821699,"energy_per_atom":-10.885586927857144,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-149.51021699,"band_gap":0.9216000000000006,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000134,"is_theoretical":true,"updated_at":"2021-11-28T01:37:58.645000Z","spacegroup":227},{"id":"mp-1218515","created_at":"2022-09-04T14:47:06.718550Z","structure_string":"Sr1 Ca3 La2 Sb2 O12\n1.0\n5.782252 0.009141 -0.005338\n0.009453 5.947908 0.005429\n-0.017949 0.007570 8.300229\nSr Ca La Sb O\n1 3 2 2 12\ndirect\n0.487661 0.547738 0.251188 Sr\n0.991308 0.952982 0.752884 Ca\n0.000583 0.503387 0.501656 Ca\n0.500938 0.995319 0.997688 Ca\n0.512267 0.445987 0.750289 La\n0.014080 0.051869 0.249800 La\n0.499366 0.999198 0.503337 Sb\n0.000455 0.500448 0.997264 Sb\n0.168443 0.788465 0.056575 O\n0.669518 0.711567 0.559421 O\n0.822304 0.217545 0.938282 O\n0.318056 0.279302 0.447322 O\n0.611223 0.970647 0.271192 O\n0.110791 0.547220 0.768464 O\n0.389759 0.040233 0.732135 O\n0.909478 0.456325 0.230448 O\n0.215188 0.821200 0.444686 O\n0.715072 0.678042 0.944069 O\n0.782177 0.181295 0.558130 O\n0.281333 0.311230 0.045171 O\n","nsites":20,"nelements":5,"elements":["Sr","Ca","La","Sb","O"],"chemical_system":"Ca-La-O-Sb-Sr","density":5.3585035397934035,"density_atomic":0.07006175071218253,"volume":285.4624641362601,"volume_molar":8.59547570362505,"formula_full":"Sr1 Ca3 La2 Sb2 O12","formula_reduced":"SrCa3La2(SbO6)2","formula_anonymous":"AB2C2D3E12","energy":-147.12807486,"energy_per_atom":-7.3564037429999996,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.88407486,"band_gap":3.682700000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0031093,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.391000Z","spacegroup":1},{"id":"mp-695743","created_at":"2022-09-04T14:47:06.726462Z","structure_string":"N8 Cl4\n1.0\n2.294258 11.030915 0.000000\n-2.294258 11.030915 0.000000\n0.000000 11.033068 6.838305\nN Cl\n8 4\ndirect\n0.360646 0.376789 0.301003 N\n0.627626 0.643971 0.689052 N\n0.420324 0.931117 0.188065 N\n0.073013 0.584544 0.808943 N\n0.196608 0.561744 0.346069 N\n0.441489 0.804711 0.654199 N\n0.301723 0.148775 0.147682 N\n0.846280 0.706418 0.849035 N\n0.707293 0.213576 0.427910 Cl\n0.790290 0.283440 0.581268 Cl\n0.887160 0.877050 0.081156 Cl\n0.112996 0.121045 0.919996 Cl\n","nsites":12,"nelements":2,"elements":["N","Cl"],"chemical_system":"Cl-N","density":1.2179254276049294,"density_atomic":0.0346696127214781,"volume":346.12443168613487,"volume_molar":17.370083734074235,"formula_full":"N8 Cl4","formula_reduced":"N2Cl","formula_anonymous":"AB2","energy":-70.20894801,"energy_per_atom":-5.8507456675,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-67.75294801,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0000235,"is_theoretical":true,"updated_at":"2021-11-28T01:37:53.465000Z","spacegroup":1},{"id":"mp-1025440","created_at":"2022-09-04T14:47:06.728856Z","structure_string":"Cu2 Ge6\n1.0\n2.172719 -3.763260 0.000000\n2.172719 3.763260 0.000000\n0.000000 0.000000 8.934916\nCu Ge\n2 6\ndirect\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n0.333333 0.666667 0.575610 Ge\n0.666667 0.333333 0.424390 Ge\n0.666667 0.333333 0.075610 Ge\n0.333333 0.666667 0.924390 Ge\n0.000000 0.000000 0.250000 Ge\n0.000000 0.000000 0.750000 Ge\n","nsites":8,"nelements":2,"elements":["Cu","Ge"],"chemical_system":"Cu-Ge","density":6.397595510938242,"density_atomic":0.05475221974338413,"volume":146.11279757231512,"volume_molar":10.99889792272335,"formula_full":"Cu2 Ge6","formula_reduced":"CuGe3","formula_anonymous":"AB3","energy":-33.49079382,"energy_per_atom":-4.1863492275,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.49079382,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0025021,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.625000Z","spacegroup":194},{"id":"mp-5986","created_at":"2022-09-04T14:47:06.730959Z","structure_string":"Ba1 Ti1 O3\n1.0\n4.004457 0.000000 0.000000\n0.000000 4.004457 0.000000\n0.000000 0.000000 4.200636\nBa Ti O\n1 1 3\ndirect\n0.500000 0.500000 0.004136 Ba\n0.000000 0.000000 0.524313 Ti\n0.000000 0.500000 0.479349 O\n0.500000 0.000000 0.479349 O\n0.000000 0.000000 0.958854 O\n","nsites":5,"nelements":3,"elements":["Ba","Ti","O"],"chemical_system":"Ba-O-Ti","density":5.748582891575844,"density_atomic":0.07422798737599513,"volume":67.36003732221586,"volume_molar":8.113032527064746,"formula_full":"Ba1 Ti1 O3","formula_reduced":"BaTiO3","formula_anonymous":"ABC3","energy":-42.10349803,"energy_per_atom":-8.420699606,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.04249803,"band_gap":1.9625,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":8e-07,"is_theoretical":false,"updated_at":"2021-11-28T01:37:58.296000Z","spacegroup":99}]}