{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=density_atomic&page=12147","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=density_atomic&page=12145","results":[{"id":"mp-1079370","created_at":"2022-09-04T14:46:41.974606Z","structure_string":"Er2 H6\n1.0\n1.776054 -3.076215 0.000000\n1.776054 3.076215 0.000000\n0.000000 0.000000 6.020260\nEr H\n2 6\ndirect\n0.333333 0.666667 0.250000 Er\n0.666667 0.333333 0.750000 Er\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.333333 0.666667 0.902716 H\n0.666667 0.333333 0.097284 H\n0.666667 0.333333 0.402716 H\n0.333333 0.666667 0.597284 H\n","nsites":8,"nelements":2,"elements":["Er","H"],"chemical_system":"Er-H","density":8.596701196832468,"density_atomic":0.12161072901394607,"volume":65.78366945800133,"volume_molar":4.951981464817462,"formula_full":"Er2 H6","formula_reduced":"ErH3","formula_anonymous":"AB3","energy":-33.8089582,"energy_per_atom":-4.226119775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.7349582,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003864,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.862000Z","spacegroup":194},{"id":"mp-24614","created_at":"2022-09-04T14:47:26.785045Z","structure_string":"Be8 H64 N16 F32\n1.0\n5.987287 0.000000 0.000000\n0.000000 10.771686 0.000000\n0.000000 0.000000 15.298267\nBe H N F\n8 64 16 32\ndirect\n0.259358 0.418185 0.500566 Be\n0.256308 0.080168 0.249705 Be\n0.756308 0.580168 0.250295 Be\n0.243692 0.080168 0.749705 Be\n0.759358 0.918185 0.999434 Be\n0.240642 0.418185 0.000566 Be\n0.740642 0.918185 0.499434 Be\n0.743692 0.580168 0.750295 Be\n0.851942 0.181157 0.699984 H\n0.148058 0.681157 0.300016 H\n0.648058 0.181157 0.199984 H\n0.351942 0.681157 0.800016 H\n0.579169 0.172900 0.665763 H\n0.420831 0.672900 0.334237 H\n0.920831 0.172900 0.165763 H\n0.079169 0.672900 0.834237 H\n0.783616 0.147102 0.593083 H\n0.216384 0.647102 0.406917 H\n0.716384 0.147102 0.093083 H\n0.283616 0.647102 0.906917 H\n0.740508 0.291085 0.633259 H\n0.259492 0.791085 0.366741 H\n0.759492 0.291085 0.133259 H\n0.240508 0.791085 0.866741 H\n0.901767 0.925484 0.781339 H\n0.098233 0.425484 0.218661 H\n0.598233 0.925484 0.281339 H\n0.401767 0.425484 0.718661 H\n0.632006 0.975819 0.793387 H\n0.367994 0.475819 0.206613 H\n0.867994 0.975819 0.293387 H\n0.132006 0.475819 0.706613 H\n0.706865 0.828997 0.821116 H\n0.293135 0.328997 0.178884 H\n0.793135 0.828997 0.321116 H\n0.206865 0.328997 0.678884 H\n0.701877 0.871510 0.714138 H\n0.781352 0.677775 0.064872 H\n0.298123 0.371510 0.285862 H\n0.201877 0.371510 0.785862 H\n0.901994 0.319762 0.913343 H\n0.098006 0.819762 0.086657 H\n0.598006 0.319762 0.413343 H\n0.401994 0.819762 0.586657 H\n0.631265 0.321957 0.950846 H\n0.368735 0.821957 0.049154 H\n0.868735 0.321957 0.450846 H\n0.131265 0.821957 0.549154 H\n0.697451 0.355264 0.843264 H\n0.302549 0.855264 0.156736 H\n0.802549 0.355264 0.343264 H\n0.197451 0.855264 0.656736 H\n0.718509 0.209441 0.881931 H\n0.281491 0.709441 0.118069 H\n0.781491 0.209441 0.381931 H\n0.218509 0.709441 0.618069 H\n0.857855 0.527569 0.044810 H\n0.142145 0.027569 0.955190 H\n0.642145 0.527569 0.544810 H\n0.357855 0.027569 0.455190 H\n0.587250 0.575021 0.032860 H\n0.412750 0.075021 0.967140 H\n0.912750 0.575021 0.532860 H\n0.087250 0.075021 0.467140 H\n0.278764 0.122056 0.539309 H\n0.721236 0.622056 0.460691 H\n0.221236 0.122056 0.039309 H\n0.778764 0.622056 0.960691 H\n0.281352 0.177775 0.435128 H\n0.718648 0.677775 0.564872 H\n0.218648 0.177775 0.935128 H\n0.798123 0.871510 0.214138 H\n0.753329 0.600881 0.026304 N\n0.263942 0.801417 0.101847 N\n0.763942 0.301417 0.398153 N\n0.234397 0.400180 0.722356 N\n0.736058 0.301417 0.898153 N\n0.246671 0.100881 0.973696 N\n0.746671 0.600881 0.526304 N\n0.253329 0.100881 0.473696 N\n0.765603 0.900180 0.277644 N\n0.265603 0.400180 0.222356 N\n0.734397 0.900180 0.777644 N\n0.240794 0.698356 0.851321 N\n0.759206 0.198356 0.148679 N\n0.259206 0.698356 0.351321 N\n0.236058 0.801417 0.601847 N\n0.740794 0.198356 0.648679 N\n0.461289 0.102225 0.804484 F\n0.311946 0.936873 0.249731 F\n0.811946 0.436873 0.250269 F\n0.188054 0.936873 0.749731 F\n0.688054 0.436873 0.750269 F\n0.205769 0.127728 0.153908 F\n0.705769 0.627728 0.346092 F\n0.294231 0.127728 0.653908 F\n0.975822 0.898050 0.944231 F\n0.024178 0.398050 0.055769 F\n0.524178 0.898050 0.444231 F\n0.475822 0.398050 0.555769 F\n0.549918 0.849385 0.962573 F\n0.450082 0.349385 0.037427 F\n0.950082 0.849385 0.462573 F\n0.049918 0.349385 0.537427 F\n0.703755 0.061236 0.001870 F\n0.296245 0.561236 0.998130 F\n0.796245 0.061236 0.501870 F\n0.203755 0.561236 0.498130 F\n0.808875 0.864220 0.094063 F\n0.191125 0.364220 0.905937 F\n0.691125 0.864220 0.594063 F\n0.308875 0.364220 0.405937 F\n0.538711 0.602225 0.195516 F\n0.038711 0.102225 0.304484 F\n0.961289 0.602225 0.695516 F\n0.034868 0.150999 0.784240 F\n0.965132 0.650999 0.215760 F\n0.465132 0.150999 0.284240 F\n0.534868 0.650999 0.715760 F\n0.794231 0.627728 0.846092 F\n","nsites":120,"nelements":4,"elements":["Be","H","N","F"],"chemical_system":"Be-F-H-N","density":1.6302913950512257,"density_atomic":0.12162567068831635,"volume":986.6338193317563,"volume_molar":4.9513731154935385,"formula_full":"Be8 H64 N16 F32","formula_reduced":"BeH8(NF2)2","formula_anonymous":"AB2C4D8","energy":-629.67335394,"energy_per_atom":-5.2472779495,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-609.11335394,"band_gap":6.801,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006095,"is_theoretical":false,"updated_at":"2021-11-28T01:38:10.021000Z","spacegroup":33},{"id":"mp-976724","created_at":"2022-09-04T14:44:20.013747Z","structure_string":"Hf2 V4 H8\n1.0\n-2.699689 2.699689 3.947616\n2.699689 -2.699689 3.947616\n2.699689 2.699689 -3.947616\nHf V H\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.250000 0.500000 Hf\n0.375000 0.625000 0.750000 V\n0.875000 0.625000 0.250000 V\n0.375000 0.125000 0.750000 V\n0.375000 0.625000 0.250000 V\n0.628792 0.992410 0.998927 H\n0.370135 0.371208 0.363618 H\n0.756518 0.620135 0.498927 H\n0.007590 0.006518 0.636382 H\n0.742410 0.243482 0.863618 H\n0.993482 0.629865 0.001073 H\n0.379865 0.878792 0.136382 H\n0.121208 0.257590 0.501073 H\n","nsites":14,"nelements":3,"elements":["Hf","V","H"],"chemical_system":"H-Hf-V","density":8.207173000089025,"density_atomic":0.12164819514870785,"volume":115.08596558202785,"volume_molar":4.950456315967765,"formula_full":"Hf2 V4 H8","formula_reduced":"Hf(VH2)2","formula_anonymous":"AB2C4","energy":-89.06532039,"energy_per_atom":-6.361808599285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.63332039,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0028381,"is_theoretical":false,"updated_at":"2021-11-28T01:36:36.531000Z","spacegroup":88},{"id":"mp-1196599","created_at":"2022-09-04T14:39:05.363989Z","structure_string":"Cu2 H16 N4 O4 F8\n1.0\n6.015381 0.000000 0.000000\n0.000000 5.872146 0.000000\n0.000000 0.654857 7.911629\nCu H N O F\n2 16 4 4 8\ndirect\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.668037 0.979435 0.260068 H\n0.168037 0.520565 0.739932 H\n0.331963 0.020565 0.739932 H\n0.831963 0.479435 0.260068 H\n0.406885 0.957402 0.167358 H\n0.906885 0.542598 0.832642 H\n0.593115 0.042598 0.832642 H\n0.093115 0.457402 0.167358 H\n0.455243 0.138938 0.322363 H\n0.955243 0.361062 0.677637 H\n0.544757 0.861062 0.677637 H\n0.044757 0.638937 0.322363 H\n0.470468 0.664474 0.352415 H\n0.970468 0.835526 0.647585 H\n0.529532 0.335526 0.647585 H\n0.029532 0.164474 0.352415 H\n0.495228 0.983208 0.278665 N\n0.995228 0.516792 0.721335 N\n0.504772 0.016792 0.721335 N\n0.004772 0.483208 0.278665 N\n0.430601 0.810138 0.405606 O\n0.930601 0.689862 0.594394 O\n0.569399 0.189862 0.594394 O\n0.069399 0.310138 0.405606 O\n0.264013 0.816426 0.027532 F\n0.764013 0.683574 0.972468 F\n0.735987 0.183574 0.972468 F\n0.235987 0.316426 0.027532 F\n0.548754 0.468865 0.247413 F\n0.048754 0.031135 0.752587 F\n0.451246 0.531135 0.752587 F\n0.951246 0.968865 0.247413 F\n","nsites":34,"nelements":5,"elements":["Cu","H","N","O","F"],"chemical_system":"Cu-F-H-N-O","density":2.467246937622212,"density_atomic":0.12166145852401479,"volume":279.46401771345467,"volume_molar":4.949916623604581,"formula_full":"Cu2 H16 N4 O4 F8","formula_reduced":"CuH8N2(OF2)2","formula_anonymous":"AB2C2D4E8","energy":-169.78267238,"energy_per_atom":-4.9936080111764705,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-161.89467237999995,"band_gap":0.5771000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0102473,"is_theoretical":false,"updated_at":"2021-11-28T01:34:43.111000Z","spacegroup":14},{"id":"mp-24040","created_at":"2022-09-04T14:40:00.900625Z","structure_string":"Cr2 H2 O4\n1.0\n3.040764 0.000000 0.000000\n0.000000 4.369615 0.000000\n0.000000 0.000000 4.948543\nCr H O\n2 2 4\ndirect\n0.500001 0.263404 0.484532 Cr\n0.000000 0.736597 0.984533 Cr\n0.500001 0.209115 0.968218 H\n0.000000 0.790885 0.468217 H\n0.000000 0.514406 0.628565 O\n0.500001 0.485594 0.128563 O\n0.500001 0.012543 0.841585 O\n0.000000 0.987457 0.341586 O\n","nsites":8,"nelements":3,"elements":["Cr","H","O"],"chemical_system":"Cr-H-O","density":4.293478496928693,"density_atomic":0.12167090825423282,"volume":65.75113241765159,"volume_molar":4.949532181856212,"formula_full":"Cr2 H2 O4","formula_reduced":"CrHO2","formula_anonymous":"ABC2","energy":-61.6713764,"energy_per_atom":-7.70892205,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-54.9253764,"band_gap":0.9946000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0001229,"is_theoretical":false,"updated_at":"2021-11-28T01:34:44.199000Z","spacegroup":31},{"id":"mp-866640","created_at":"2022-09-04T14:40:26.344369Z","structure_string":"Li4 Mg4 H24 Ir4\n1.0\n6.663443 0.000000 0.000000\n0.000000 6.663443 0.000000\n0.000000 0.000000 6.663443\nLi Mg H Ir\n4 4 24 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.752409 0.752409 0.507189 H\n0.247591 0.247591 0.507189 H\n0.006527 0.750384 0.750384 H\n0.249616 0.993473 0.750384 H\n0.750384 0.006527 0.750384 H\n0.993473 0.249616 0.750384 H\n0.752409 0.507189 0.752409 H\n0.507189 0.752409 0.752409 H\n0.492811 0.247591 0.752409 H\n0.247591 0.492811 0.752409 H\n0.249616 0.750384 0.993473 H\n0.750384 0.249616 0.993473 H\n0.750384 0.750384 0.006527 H\n0.249616 0.249616 0.006527 H\n0.247591 0.507189 0.247591 H\n0.492811 0.752409 0.247591 H\n0.507189 0.247591 0.247591 H\n0.752409 0.492811 0.247591 H\n0.993473 0.750384 0.249616 H\n0.750384 0.993473 0.249616 H\n0.249616 0.006527 0.249616 H\n0.006527 0.249616 0.249616 H\n0.247591 0.752409 0.492811 H\n0.752409 0.247591 0.492811 H\n0.256791 0.743209 0.743209 Ir\n0.743209 0.256791 0.743209 Ir\n0.743209 0.743209 0.256791 Ir\n0.256791 0.256791 0.256791 Ir\n","nsites":36,"nelements":4,"elements":["Li","Mg","H","Ir"],"chemical_system":"H-Ir-Li-Mg","density":5.152474506386144,"density_atomic":0.12167642456769162,"volume":295.86668188110923,"volume_molar":4.949307790228282,"formula_full":"Li4 Mg4 H24 Ir4","formula_reduced":"LiMgH6Ir","formula_anonymous":"ABCD6","energy":-149.52018705,"energy_per_atom":-4.153338529166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-145.22418705,"band_gap":3.3760000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002323,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.437000Z","spacegroup":215},{"id":"mp-505449","created_at":"2022-09-04T14:42:20.327722Z","structure_string":"Ni2 P2 H32 N2 O20\n1.0\n6.083178 0.000000 0.000000\n0.000000 6.970032 0.000000\n0.000000 0.000000 11.241466\nNi P H N O\n2 2 32 2 20\ndirect\n0.627661 0.000000 0.372305 Ni\n0.372339 0.500000 0.872305 Ni\n0.002965 0.000000 0.000609 P\n0.997035 0.500000 0.500609 P\n0.281706 0.000000 0.203665 H\n0.718294 0.500000 0.703665 H\n0.178207 0.000000 0.336831 H\n0.821793 0.500000 0.836831 H\n0.005302 0.882244 0.490857 H\n0.994698 0.617756 0.990857 H\n0.994698 0.382244 0.990857 H\n0.005302 0.117756 0.490857 H\n0.791522 0.800780 0.180522 H\n0.208478 0.699220 0.680522 H\n0.208478 0.300780 0.680522 H\n0.791522 0.199220 0.180522 H\n0.828664 0.680266 0.301684 H\n0.171336 0.819734 0.801684 H\n0.171336 0.180266 0.801684 H\n0.828664 0.319734 0.301684 H\n0.619738 0.681205 0.514322 H\n0.380262 0.818795 0.014322 H\n0.380262 0.181205 0.014322 H\n0.619738 0.318795 0.514322 H\n0.370940 0.756462 0.502594 H\n0.629060 0.743538 0.002594 H\n0.629060 0.256462 0.002594 H\n0.370940 0.243538 0.502594 H\n0.778666 0.000000 0.780798 H\n0.221334 0.500000 0.280798 H\n0.654115 0.000000 0.641568 H\n0.345885 0.500000 0.141568 H\n0.534535 0.879817 0.751405 H\n0.465465 0.620183 0.251405 H\n0.465465 0.379817 0.251405 H\n0.534535 0.120183 0.751405 H\n0.629784 0.000000 0.732320 N\n0.370216 0.500000 0.232320 N\n0.316912 0.000000 0.290874 O\n0.683088 0.500000 0.790874 O\n0.952077 0.000000 0.446958 O\n0.047923 0.500000 0.946958 O\n0.727392 0.775066 0.261955 O\n0.272608 0.724934 0.761955 O\n0.272608 0.275066 0.761955 O\n0.727392 0.224934 0.261955 O\n0.527752 0.797818 0.494516 O\n0.472248 0.702182 0.994516 O\n0.472248 0.297818 0.994516 O\n0.527752 0.202182 0.494516 O\n0.021461 0.000000 0.862264 O\n0.978539 0.500000 0.362264 O\n0.238902 0.000000 0.055680 O\n0.761098 0.500000 0.555680 O\n0.881078 0.816003 0.043368 O\n0.118922 0.683997 0.543368 O\n0.118922 0.316003 0.543368 O\n0.881078 0.183997 0.043368 O\n","nsites":58,"nelements":5,"elements":["Ni","P","H","N","O"],"chemical_system":"H-N-Ni-O-P","density":1.9495332313316243,"density_atomic":0.12168575632002873,"volume":476.6375437357047,"volume_molar":4.948928241167362,"formula_full":"Ni2 P2 H32 N2 O20","formula_reduced":"NiPH16NO10","formula_anonymous":"ABCD10E16","energy":-326.00357728,"energy_per_atom":-5.620751332413793,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-306.45957728,"band_gap":4.9634,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.9988134,"is_theoretical":false,"updated_at":"2021-11-28T01:35:45.875000Z","spacegroup":31},{"id":"mp-1174196","created_at":"2022-09-04T14:41:23.768450Z","structure_string":"Li7 Co5 O12\n1.0\n4.265552 4.781448 0.000000\n-4.265552 4.781448 0.000000\n0.000000 0.841611 4.834556\nLi Co O\n7 5 12\ndirect\n0.083577 0.412725 0.256575 Li\n0.754708 0.754708 0.259760 Li\n0.412725 0.083577 0.256575 Li\n0.587275 0.916423 0.743425 Li\n0.245292 0.245292 0.740240 Li\n0.916423 0.587275 0.743425 Li\n0.000000 0.000000 0.500000 Li\n0.834578 0.165422 0.000000 Co\n0.165422 0.834578 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.332846 0.667154 0.500000 Co\n0.667154 0.332846 0.500000 Co\n0.713023 0.063392 0.356984 O\n0.390046 0.390046 0.369207 O\n0.063392 0.713023 0.356984 O\n0.224617 0.559035 0.870575 O\n0.886793 0.886793 0.895682 O\n0.559035 0.224617 0.870575 O\n0.440965 0.775383 0.129425 O\n0.113207 0.113207 0.104318 O\n0.775383 0.440965 0.129425 O\n0.936608 0.286977 0.643016 O\n0.609954 0.609954 0.630793 O\n0.286977 0.936608 0.643016 O\n","nsites":24,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.506932739473129,"density_atomic":0.12169983045567015,"volume":197.20651959940187,"volume_molar":4.948355915905404,"formula_full":"Li7 Co5 O12","formula_reduced":"Li7Co5O12","formula_anonymous":"A5B7C12","energy":-150.20150329999998,"energy_per_atom":-6.258395970833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-133.7675033,"band_gap":0.0072999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0413686,"is_theoretical":true,"updated_at":"2021-11-28T01:35:18.171000Z","spacegroup":12},{"id":"mp-771155","created_at":"2022-09-04T14:46:24.727926Z","structure_string":"Li7 Co5 O12\n1.0\n4.244964 2.454524 0.000000\n-4.244964 2.454524 0.000000\n0.000000 1.676152 9.462357\nLi Co O\n7 5 12\ndirect\n0.756124 0.756124 0.750804 Li\n0.408812 0.084422 0.751255 Li\n0.591188 0.915578 0.248745 Li\n0.243876 0.243876 0.249196 Li\n0.915578 0.591188 0.248745 Li\n0.084422 0.408812 0.751255 Li\n0.000000 0.000000 0.000000 Li\n0.665606 0.334394 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.163887 0.836113 0.500000 Co\n0.334394 0.665606 0.000000 Co\n0.836113 0.163887 0.500000 Co\n0.534243 0.206801 0.392086 O\n0.326432 0.966538 0.111842 O\n0.605143 0.605143 0.111434 O\n0.033462 0.673568 0.888158 O\n0.793199 0.465757 0.607914 O\n0.394857 0.394857 0.888566 O\n0.129380 0.129380 0.609851 O\n0.673568 0.033462 0.888158 O\n0.465757 0.793199 0.607914 O\n0.870620 0.870620 0.390149 O\n0.206801 0.534243 0.392086 O\n0.966538 0.326432 0.111842 O\n","nsites":24,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.507458386458342,"density_atomic":0.12171402439924063,"volume":197.18352193561793,"volume_molar":4.947778852703495,"formula_full":"Li7 Co5 O12","formula_reduced":"Li7Co5O12","formula_anonymous":"A5B7C12","energy":-150.58381756,"energy_per_atom":-6.274325731666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-134.14981756,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9999999,"is_theoretical":true,"updated_at":"2021-11-28T01:37:35.075000Z","spacegroup":12},{"id":"mp-1180580","created_at":"2022-09-04T14:45:17.286797Z","structure_string":"Li1 H1 F2\n1.0\n1.534899 2.547496 0.000000\n-1.534899 2.547496 0.000000\n0.000000 2.526944 4.201520\nLi H F\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 H\n0.790197 0.790197 0.750702 F\n0.209803 0.209803 0.249298 F\n","nsites":4,"nelements":3,"elements":["Li","H","F"],"chemical_system":"F-H-Li","density":2.322013090797389,"density_atomic":0.12173914479427791,"volume":32.857138981544836,"volume_molar":4.946757897943651,"formula_full":"Li1 H1 F2","formula_reduced":"LiHF2","formula_anonymous":"ABC2","energy":-19.2007463,"energy_per_atom":-4.800186575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.2767463,"band_gap":8.5965,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:56.885000Z","spacegroup":12},{"id":"mp-1097767","created_at":"2022-09-04T14:40:32.144580Z","structure_string":"H3 S1\n1.0\n2.809555 2.100335 0.000000\n-2.809555 2.100335 0.000000\n0.000000 2.075655 2.783756\nH S\n3 1\ndirect\n0.008262 0.649197 0.141342 H\n0.649197 0.008262 0.141342 H\n0.332215 0.332215 0.775619 H\n0.010316 0.010316 0.750496 S\n","nsites":4,"nelements":2,"elements":["H","S"],"chemical_system":"H-S","density":1.7734975444257737,"density_atomic":0.12175105180210939,"volume":32.85392561948034,"volume_molar":4.946274114977021,"formula_full":"H3 S1","formula_reduced":"H3S","formula_anonymous":"AB3","energy":-13.11760993,"energy_per_atom":-3.2794024825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.61460993,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0039773,"is_theoretical":true,"updated_at":"2021-11-28T01:34:51.739000Z","spacegroup":8},{"id":"mp-554736","created_at":"2022-09-04T14:46:03.566449Z","structure_string":"Ca2 B4 H24 O20\n1.0\n6.587907 0.000000 0.000000\n0.000000 8.010537 0.000000\n0.000000 1.982078 7.776968\nCa B H O\n2 4 24 20\ndirect\n0.969911 0.000000 0.250000 Ca\n0.030089 0.000000 0.750000 Ca\n0.274910 0.816234 0.067980 B\n0.725090 0.183766 0.932020 B\n0.274910 0.183766 0.432020 B\n0.725090 0.816234 0.567980 B\n0.666508 0.367198 0.426122 H\n0.904240 0.378111 0.404158 H\n0.904240 0.621889 0.095842 H\n0.095760 0.621889 0.595842 H\n0.333492 0.632802 0.573878 H\n0.232791 0.353441 0.584525 H\n0.165721 0.337767 0.197124 H\n0.666508 0.632802 0.073878 H\n0.095760 0.378111 0.904158 H\n0.476558 0.784247 0.743730 H\n0.232791 0.646559 0.915475 H\n0.834279 0.662233 0.802876 H\n0.834279 0.337767 0.697124 H\n0.340538 0.082509 0.986632 H\n0.767209 0.646559 0.415475 H\n0.476558 0.215753 0.756270 H\n0.165721 0.662233 0.302876 H\n0.523442 0.215753 0.256270 H\n0.659462 0.917491 0.013368 H\n0.767209 0.353441 0.084525 H\n0.659462 0.082509 0.486632 H\n0.523442 0.784247 0.243730 H\n0.333492 0.367198 0.926122 H\n0.340538 0.917491 0.513368 H\n0.746394 0.772714 0.400152 O\n0.774508 0.995452 0.965790 O\n0.210572 0.422577 0.961072 O\n0.253606 0.772714 0.900152 O\n0.774508 0.004548 0.534210 O\n0.746394 0.227286 0.099848 O\n0.484817 0.774190 0.127947 O\n0.225492 0.995452 0.465790 O\n0.115775 0.730404 0.190383 O\n0.515183 0.225810 0.872053 O\n0.210572 0.577423 0.538928 O\n0.789428 0.577423 0.038928 O\n0.115775 0.269596 0.309617 O\n0.884225 0.730404 0.690383 O\n0.484817 0.225810 0.372053 O\n0.515183 0.774190 0.627947 O\n0.789428 0.422577 0.461072 O\n0.253606 0.227286 0.599848 O\n0.884225 0.269596 0.809617 O\n0.225492 0.004548 0.034210 O\n","nsites":50,"nelements":4,"elements":["Ca","B","H","O"],"chemical_system":"B-Ca-H-O","density":1.8918394794097178,"density_atomic":0.12182897826054719,"volume":410.411387453882,"volume_molar":4.9431102895083505,"formula_full":"Ca2 B4 H24 O20","formula_reduced":"CaB2(H6O5)2","formula_anonymous":"AB2C10D12","energy":-300.48935848,"energy_per_atom":-6.0097871696,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-286.74935848,"band_gap":5.4226,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":9e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:37:15.305000Z","spacegroup":13}]}