{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10136","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=10134","results":[{"id":"mp-12734","created_at":"2022-09-04T14:40:41.988321Z","structure_string":"Nd1 Al3 Pd2\n1.0\n2.746866 -4.757712 0.000000\n2.746866 4.757712 0.000000\n0.000000 0.000000 4.228675\nNd Al Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n","nsites":6,"nelements":3,"elements":["Nd","Al","Pd"],"chemical_system":"Al-Nd-Pd","density":6.580814830789133,"density_atomic":0.05428518516093774,"volume":110.52739310388223,"volume_molar":11.093525318457203,"formula_full":"Nd1 Al3 Pd2","formula_reduced":"NdAl3Pd2","formula_anonymous":"AB2C3","energy":-31.46982452,"energy_per_atom":-5.244970753333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.46982452,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001568,"is_theoretical":false,"updated_at":"2021-11-28T01:35:10.847000Z","spacegroup":191},{"id":"mp-1019806","created_at":"2022-09-04T14:40:41.998874Z","structure_string":"K2 Mg12 P14 O48\n1.0\n26.693900 0.000000 0.000000\n0.000000 5.326632 0.000000\n0.000000 1.924930 6.157583\nK Mg P O\n2 12 14 48\ndirect\n0.750000 0.739422 0.375309 K\n0.250000 0.260578 0.624691 K\n0.596208 0.804750 0.092972 Mg\n0.096208 0.195250 0.907028 Mg\n0.403792 0.195250 0.907028 Mg\n0.903792 0.804750 0.092972 Mg\n0.549058 0.205379 0.311701 Mg\n0.049058 0.794621 0.688299 Mg\n0.450942 0.794621 0.688299 Mg\n0.950942 0.205379 0.311701 Mg\n0.682763 0.136586 0.733220 Mg\n0.182763 0.863414 0.266780 Mg\n0.317237 0.863414 0.266780 Mg\n0.817237 0.136586 0.733220 Mg\n0.609467 0.697943 0.627542 P\n0.109467 0.302057 0.372458 P\n0.390533 0.302057 0.372458 P\n0.890533 0.697943 0.627542 P\n0.524871 0.298399 0.796564 P\n0.024871 0.701601 0.203436 P\n0.475129 0.701601 0.203436 P\n0.975129 0.298399 0.796564 P\n0.667355 0.264942 0.201511 P\n0.167355 0.735058 0.798489 P\n0.332645 0.735058 0.798489 P\n0.832645 0.264942 0.201511 P\n0.750000 0.556974 0.909939 P\n0.250000 0.443026 0.090061 P\n0.665952 0.074279 0.063742 O\n0.165952 0.925721 0.936258 O\n0.334048 0.925721 0.936258 O\n0.834048 0.074279 0.063742 O\n0.647957 0.490350 0.630492 O\n0.147957 0.509650 0.369508 O\n0.352043 0.509650 0.369508 O\n0.852043 0.490350 0.630492 O\n0.595200 0.871176 0.397603 O\n0.095200 0.128824 0.602397 O\n0.404800 0.128824 0.602397 O\n0.904800 0.871176 0.397603 O\n0.472827 0.407262 0.825067 O\n0.972827 0.592738 0.174933 O\n0.527173 0.592738 0.174933 O\n0.027173 0.407262 0.825067 O\n0.618187 0.410492 0.207728 O\n0.118187 0.589508 0.792272 O\n0.381813 0.589508 0.792272 O\n0.881813 0.410492 0.207728 O\n0.693236 0.151075 0.417632 O\n0.193236 0.848925 0.582368 O\n0.306764 0.848925 0.582368 O\n0.806764 0.151075 0.417632 O\n0.750000 0.358362 0.782482 O\n0.250000 0.641638 0.217518 O\n0.556987 0.566332 0.725780 O\n0.056987 0.433668 0.274220 O\n0.443013 0.433668 0.274220 O\n0.943013 0.566332 0.725780 O\n0.703237 0.514188 0.067591 O\n0.203237 0.485812 0.932409 O\n0.296763 0.485812 0.932409 O\n0.796763 0.514188 0.067591 O\n0.525946 0.161906 0.620011 O\n0.025946 0.838094 0.379989 O\n0.474054 0.838094 0.379989 O\n0.974054 0.161906 0.620011 O\n0.547861 0.129987 0.012315 O\n0.047861 0.870013 0.987685 O\n0.452139 0.870013 0.987685 O\n0.952139 0.129987 0.012315 O\n0.750000 0.847349 0.786076 O\n0.250000 0.152651 0.213924 O\n0.623545 0.865822 0.777182 O\n0.123545 0.134178 0.222818 O\n0.376455 0.134178 0.222818 O\n0.876455 0.865822 0.777182 O\n","nsites":76,"nelements":4,"elements":["K","Mg","P","O"],"chemical_system":"K-Mg-O-P","density":2.9804206256050083,"density_atomic":0.08680377143651101,"volume":875.5379949774074,"volume_molar":6.93764874537121,"formula_full":"K2 Mg12 P14 O48","formula_reduced":"KMg6P7O24","formula_anonymous":"AB6C7D24","energy":-559.02695927,"energy_per_atom":-7.355617885131579,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-526.05095927,"band_gap":5.2242,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003023,"is_theoretical":false,"updated_at":"2021-11-28T01:35:07.101000Z","spacegroup":11},{"id":"mp-1196862","created_at":"2022-09-04T14:40:41.999374Z","structure_string":"Na8 Fe4 S8 O40\n1.0\n7.035354 0.000000 0.000000\n0.000000 7.399682 0.000000\n0.000000 0.000000 16.329623\nNa Fe S O\n8 4 8 40\ndirect\n0.509483 0.938966 0.658229 Na\n0.990517 0.561034 0.158229 Na\n0.009483 0.061034 0.341771 Na\n0.490517 0.438966 0.841771 Na\n0.490517 0.061034 0.341771 Na\n0.009483 0.438966 0.841771 Na\n0.990517 0.938966 0.658229 Na\n0.509483 0.561034 0.158229 Na\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.750000 0.513427 0.664864 S\n0.750000 0.986573 0.164864 S\n0.250000 0.486573 0.335136 S\n0.250000 0.013427 0.835136 S\n0.250000 0.867998 0.510350 S\n0.250000 0.632002 0.010350 S\n0.750000 0.132002 0.489650 S\n0.750000 0.367998 0.989650 S\n0.750000 0.710415 0.677566 O\n0.750000 0.789585 0.177566 O\n0.250000 0.289585 0.322434 O\n0.250000 0.210415 0.822434 O\n0.750000 0.419764 0.746008 O\n0.750000 0.080236 0.246008 O\n0.250000 0.580236 0.253992 O\n0.250000 0.919764 0.753992 O\n0.925985 0.454276 0.620257 O\n0.574015 0.045724 0.120257 O\n0.425985 0.545724 0.379743 O\n0.074015 0.954276 0.879743 O\n0.074015 0.545724 0.379743 O\n0.425985 0.954276 0.879743 O\n0.574015 0.454276 0.620257 O\n0.925985 0.045724 0.120257 O\n0.425809 0.756411 0.529010 O\n0.074191 0.743589 0.029010 O\n0.925809 0.243589 0.470990 O\n0.574191 0.256411 0.970990 O\n0.574191 0.243589 0.470990 O\n0.925809 0.256411 0.970990 O\n0.074191 0.756411 0.529010 O\n0.425809 0.743589 0.029010 O\n0.250000 0.016432 0.569996 O\n0.250000 0.483568 0.069996 O\n0.750000 0.983568 0.430004 O\n0.750000 0.516432 0.930004 O\n0.750000 0.073508 0.575064 O\n0.750000 0.426492 0.075064 O\n0.250000 0.926492 0.424936 O\n0.250000 0.573508 0.924936 O\n0.250000 0.424996 0.519596 O\n0.250000 0.075004 0.019596 O\n0.750000 0.575004 0.480404 O\n0.750000 0.924996 0.980404 O\n0.750000 0.097667 0.744549 O\n0.750000 0.402333 0.244549 O\n0.250000 0.902333 0.255451 O\n0.250000 0.597667 0.755451 O\n","nsites":60,"nelements":4,"elements":["Na","Fe","S","O"],"chemical_system":"Fe-Na-O-S","density":2.5467303114382207,"density_atomic":0.07057909426268144,"volume":850.1100875096506,"volume_molar":8.532471014131723,"formula_full":"Na8 Fe4 S8 O40","formula_reduced":"Na2Fe(SO5)2","formula_anonymous":"AB2C2D10","energy":-372.41415084,"energy_per_atom":-6.206902514,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-335.91015084,"band_gap":0.4438999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.0065569,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.984000Z","spacegroup":62},{"id":"mp-617426","created_at":"2022-09-04T14:40:56.459938Z","structure_string":"In4 Fe4 Br12\n1.0\n3.721589 0.000000 0.000000\n0.000000 9.207578 0.000000\n0.000000 0.000000 15.284974\nIn Fe Br\n4 4 12\ndirect\n0.750000 0.552078 0.672727 In\n0.250000 0.447922 0.327273 In\n0.250000 0.947922 0.172727 In\n0.750000 0.052078 0.827273 In\n0.250000 0.648519 0.950823 Fe\n0.750000 0.851481 0.450823 Fe\n0.250000 0.148519 0.549177 Fe\n0.750000 0.351481 0.049177 Fe\n0.250000 0.015762 0.409472 Br\n0.750000 0.236208 0.196489 Br\n0.250000 0.692949 0.497436 Br\n0.750000 0.736208 0.303511 Br\n0.250000 0.515762 0.090528 Br\n0.250000 0.192949 0.002564 Br\n0.750000 0.807051 0.997436 Br\n0.750000 0.984238 0.590528 Br\n0.750000 0.484238 0.909472 Br\n0.250000 0.263792 0.696489 Br\n0.750000 0.307051 0.502564 Br\n0.250000 0.763792 0.803511 Br\n","nsites":20,"nelements":3,"elements":["In","Fe","Br"],"chemical_system":"Br-Fe-In","density":5.2041698730727495,"density_atomic":0.03818488397858782,"volume":523.7674680696949,"volume_molar":15.771007091122543,"formula_full":"In4 Fe4 Br12","formula_reduced":"InFeBr3","formula_anonymous":"ABC3","energy":-79.10185654,"energy_per_atom":-3.955092827,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-72.69385654,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0012161,"is_theoretical":false,"updated_at":"2021-11-28T01:34:59.074000Z","spacegroup":62},{"id":"mp-27810","created_at":"2022-09-04T14:40:56.461109Z","structure_string":"Ba4 Ge8 As8\n1.0\n7.935410 0.000000 0.000000\n0.000000 7.935410 0.000000\n0.000000 0.000000 8.813859\nBa Ge As\n4 8 8\ndirect\n0.000000 0.500000 0.524295 Ba\n0.500000 0.000000 0.024295 Ba\n0.000000 0.000000 0.499241 Ba\n0.000000 0.000000 0.999241 Ba\n0.163464 0.500000 0.107731 Ge\n0.500000 0.836536 0.607731 Ge\n0.836536 0.500000 0.107731 Ge\n0.500000 0.163464 0.607731 Ge\n0.334218 0.500000 0.865987 Ge\n0.500000 0.334218 0.365987 Ge\n0.500000 0.665782 0.365987 Ge\n0.665782 0.500000 0.865987 Ge\n0.770731 0.245045 0.255682 As\n0.229269 0.754955 0.255682 As\n0.245045 0.229269 0.755682 As\n0.754955 0.770731 0.755682 As\n0.229269 0.245045 0.255682 As\n0.754955 0.229269 0.755682 As\n0.245045 0.770731 0.755682 As\n0.770731 0.754955 0.255682 As\n","nsites":20,"nelements":3,"elements":["Ba","Ge","As"],"chemical_system":"As-Ba-Ge","density":5.175357459083671,"density_atomic":0.036035052258836235,"volume":555.0151518122401,"volume_molar":16.711896840730397,"formula_full":"Ba4 Ge8 As8","formula_reduced":"Ba(GeAs)2","formula_anonymous":"AB2C2","energy":-91.96619285,"energy_per_atom":-4.5983096425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.96619285,"band_gap":0.0285999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013195,"is_theoretical":false,"updated_at":"2021-11-28T01:35:23.037000Z","spacegroup":105},{"id":"mp-697873","created_at":"2022-09-04T14:40:59.613837Z","structure_string":"Sn4 H4 C8 O12\n1.0\n3.980449 6.516635 0.000000\n-3.980449 6.516635 0.000000\n0.000000 4.498954 7.168008\nSn H C O\n4 4 8 12\ndirect\n0.196153 0.196153 0.154799 Sn\n0.803847 0.803847 0.845201 Sn\n0.290049 0.709951 0.000000 Sn\n0.709951 0.290049 0.000000 Sn\n0.010965 0.218567 0.539549 H\n0.218567 0.010965 0.539549 H\n0.989035 0.781433 0.460451 H\n0.781433 0.989035 0.460451 H\n0.775729 0.591694 0.321850 C\n0.591694 0.775729 0.321850 C\n0.224271 0.408306 0.678150 C\n0.408306 0.224271 0.678150 C\n0.710104 0.524931 0.527321 C\n0.524931 0.710104 0.527321 C\n0.289896 0.475069 0.472679 C\n0.475069 0.289896 0.472679 C\n0.925989 0.526558 0.192312 O\n0.526558 0.925989 0.192312 O\n0.074011 0.473442 0.807688 O\n0.473442 0.074011 0.807688 O\n0.784685 0.369328 0.648861 O\n0.369328 0.784685 0.648861 O\n0.215315 0.630672 0.351139 O\n0.630672 0.215315 0.351139 O\n0.150649 0.150649 0.461518 O\n0.849351 0.849351 0.538482 O\n0.383497 0.383497 0.047266 O\n0.616503 0.616503 0.952734 O\n","nsites":28,"nelements":4,"elements":["Sn","H","C","O"],"chemical_system":"C-H-O-Sn","density":3.424777032712109,"density_atomic":0.07529637940913594,"volume":371.86382957216495,"volume_molar":7.997915447272243,"formula_full":"Sn4 H4 C8 O12","formula_reduced":"SnHC2O3","formula_anonymous":"ABC2D3","energy":-195.3788352,"energy_per_atom":-6.977815542857143,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-186.4188352,"band_gap":2.1618,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007151,"is_theoretical":false,"updated_at":"2021-11-28T01:35:11.687000Z","spacegroup":12},{"id":"mp-569153","created_at":"2022-09-04T14:40:52.614026Z","structure_string":"Pr8 Co8 Sb24\n1.0\n6.212405 0.000000 0.000000\n0.000000 12.170227 0.000000\n0.000000 0.000000 12.855429\nPr Co Sb\n8 8 24\ndirect\n0.224202 0.250000 0.302813 Pr\n0.250000 0.500000 0.700659 Pr\n0.750000 0.000000 0.299341 Pr\n0.775798 0.750000 0.697187 Pr\n0.724202 0.250000 0.697187 Pr\n0.250000 0.000000 0.700659 Pr\n0.275798 0.750000 0.302813 Pr\n0.750000 0.500000 0.299341 Pr\n0.037935 0.636032 0.097157 Co\n0.537935 0.636032 0.902843 Co\n0.537935 0.863968 0.902843 Co\n0.037935 0.863968 0.097157 Co\n0.462065 0.363968 0.097157 Co\n0.462065 0.136032 0.097157 Co\n0.962065 0.136032 0.902843 Co\n0.962065 0.363968 0.902843 Co\n0.884540 0.750000 0.945024 Sb\n0.750000 0.500000 0.782719 Sb\n0.615460 0.250000 0.945024 Sb\n0.250000 0.000000 0.972414 Sb\n0.250000 0.000000 0.217281 Sb\n0.486678 0.124230 0.497536 Sb\n0.513322 0.624230 0.502464 Sb\n0.231510 0.250000 0.788227 Sb\n0.750000 0.500000 0.027586 Sb\n0.013322 0.624230 0.497536 Sb\n0.013322 0.875770 0.497536 Sb\n0.115460 0.250000 0.054976 Sb\n0.768490 0.750000 0.211773 Sb\n0.513322 0.875770 0.502464 Sb\n0.750000 0.000000 0.782719 Sb\n0.250000 0.500000 0.972414 Sb\n0.486678 0.375770 0.497536 Sb\n0.986678 0.375770 0.502464 Sb\n0.268490 0.750000 0.788227 Sb\n0.731510 0.250000 0.211773 Sb\n0.250000 0.500000 0.217281 Sb\n0.750000 0.000000 0.027586 Sb\n0.986678 0.124230 0.502464 Sb\n0.384540 0.750000 0.054976 Sb\n","nsites":40,"nelements":3,"elements":["Pr","Co","Sb"],"chemical_system":"Co-Pr-Sb","density":7.72387786690688,"density_atomic":0.041154277138402244,"volume":971.9524380292138,"volume_molar":14.633085984592757,"formula_full":"Pr8 Co8 Sb24","formula_reduced":"PrCoSb3","formula_anonymous":"ABC3","energy":-221.68080863,"energy_per_atom":-5.54202021575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-217.07280863,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016713,"is_theoretical":false,"updated_at":"2021-11-28T01:35:01.618000Z","spacegroup":57},{"id":"mp-1105010","created_at":"2022-09-04T14:40:55.946916Z","structure_string":"Gd4 Co3 B6\n1.0\n-2.656643 -4.601441 0.000000\n-5.313286 0.000000 0.000000\n-2.656643 -1.533814 -7.465339\nGd Co B\n4 3 6\ndirect\n0.744646 0.744646 0.766063 Gd\n0.255354 0.255354 0.233937 Gd\n0.588535 0.588535 0.234395 Gd\n0.411465 0.411465 0.765605 Gd\n0.000000 0.000000 0.000000 Co\n0.886569 0.886569 0.340292 Co\n0.113431 0.113431 0.659708 Co\n0.500000 0.167549 0.500000 B\n0.832451 0.500000 0.500000 B\n0.167549 0.832451 0.500000 B\n0.167549 0.500000 0.500000 B\n0.832451 0.167549 0.500000 B\n0.500000 0.832451 0.500000 B\n","nsites":13,"nelements":3,"elements":["Gd","Co","B"],"chemical_system":"B-Co-Gd","density":7.921253111926,"density_atomic":0.07122570674218043,"volume":182.5183714505889,"volume_molar":8.455010185857013,"formula_full":"Gd4 Co3 B6","formula_reduced":"Gd4(CoB2)3","formula_anonymous":"A3B4C6","energy":-122.60622985999998,"energy_per_atom":-9.43124845076923,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-122.60622985999998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.6339981,"is_theoretical":false,"updated_at":"2021-11-28T01:34:58.650000Z","spacegroup":166},{"id":"mp-1188697","created_at":"2022-09-04T14:40:42.116425Z","structure_string":"Zr10 Ir6\n1.0\n4.058762 -7.029981 0.000000\n4.058762 7.029981 0.000000\n0.000000 0.000000 5.522100\nZr Ir\n10 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.756200 0.756200 0.750000 Zr\n0.243800 0.000000 0.750000 Zr\n0.000000 0.243800 0.750000 Zr\n0.243800 0.243800 0.250000 Zr\n0.756200 0.000000 0.250000 Zr\n0.000000 0.756200 0.250000 Zr\n0.395778 0.395778 0.750000 Ir\n0.604222 0.000000 0.750000 Ir\n0.000000 0.604222 0.750000 Ir\n0.604222 0.604222 0.250000 Ir\n0.395778 0.000000 0.250000 Ir\n0.000000 0.395778 0.250000 Ir\n","nsites":16,"nelements":2,"elements":["Zr","Ir"],"chemical_system":"Ir-Zr","density":10.884315650697213,"density_atomic":0.05077360301357895,"volume":315.12437665140567,"volume_molar":11.860770956887642,"formula_full":"Zr10 Ir6","formula_reduced":"Zr5Ir3","formula_anonymous":"A3B5","energy":-150.22354875,"energy_per_atom":-9.388971796875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-150.22354875,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002554,"is_theoretical":false,"updated_at":"2021-11-28T01:35:05.803000Z","spacegroup":193},{"id":"mp-642462","created_at":"2022-09-04T14:40:56.473469Z","structure_string":"B6 C20 N6\n1.0\n5.012782 0.000000 0.000000\n0.000000 7.113139 0.000000\n0.000000 0.000000 8.663585\nB C N\n6 20 6\ndirect\n0.500000 0.250000 0.656566 B\n0.500000 0.750000 0.343434 B\n0.500000 0.750000 0.004172 B\n0.000000 0.250000 0.492977 B\n0.500000 0.250000 0.995828 B\n0.000000 0.750000 0.507023 B\n0.745186 0.750000 0.595195 C\n0.000000 0.250000 0.996690 C\n0.758934 0.750000 0.088871 C\n0.758846 0.750000 0.252441 C\n0.000000 0.750000 0.003310 C\n0.241154 0.250000 0.747559 C\n0.000000 0.250000 0.666438 C\n0.000000 0.250000 0.163256 C\n0.241066 0.750000 0.088871 C\n0.745186 0.250000 0.404805 C\n0.254814 0.250000 0.404805 C\n0.254814 0.750000 0.595195 C\n0.500000 0.750000 0.836198 C\n0.241066 0.250000 0.911129 C\n0.000000 0.750000 0.333562 C\n0.241154 0.750000 0.252441 C\n0.500000 0.250000 0.163802 C\n0.758846 0.250000 0.747559 C\n0.000000 0.750000 0.836744 C\n0.758934 0.250000 0.911129 C\n0.748455 0.750000 0.753864 N\n0.500000 0.750000 0.518511 N\n0.500000 0.250000 0.481489 N\n0.251545 0.250000 0.246136 N\n0.251545 0.750000 0.753864 N\n0.748455 0.250000 0.246136 N\n","nsites":32,"nelements":3,"elements":["B","C","N"],"chemical_system":"B-C-N","density":2.09167940221883,"density_atomic":0.1035886621300667,"volume":308.91411610105126,"volume_molar":5.813513405973478,"formula_full":"B6 C20 N6","formula_reduced":"B3C10N3","formula_anonymous":"A3B3C10","energy":-273.39236977,"energy_per_atom":-8.5435115553125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.22636977,"band_gap":0.1720999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004727,"is_theoretical":false,"updated_at":"2021-11-28T01:35:00.454000Z","spacegroup":51},{"id":"mp-1195954","created_at":"2022-09-04T14:40:56.825198Z","structure_string":"Ho8 Hf4 S20\n1.0\n7.244369 0.000000 0.000000\n0.000000 7.712804 0.000000\n0.000000 0.000000 11.539562\nHo Hf S\n8 4 20\ndirect\n0.520951 0.496952 0.320725 Ho\n0.979049 0.003048 0.820725 Ho\n0.479049 0.996952 0.679275 Ho\n0.020951 0.503048 0.179275 Ho\n0.479049 0.503048 0.679275 Ho\n0.020951 0.996952 0.179275 Ho\n0.520951 0.003048 0.320725 Ho\n0.979049 0.496952 0.820725 Ho\n0.076718 0.750000 0.494199 Hf\n0.423282 0.750000 0.994199 Hf\n0.923282 0.250000 0.505801 Hf\n0.576718 0.250000 0.005801 Hf\n0.839037 0.963285 0.594207 S\n0.660963 0.536715 0.094207 S\n0.160963 0.463285 0.405793 S\n0.339037 0.036715 0.905793 S\n0.160963 0.036715 0.405793 S\n0.339037 0.463285 0.905793 S\n0.839037 0.536715 0.594207 S\n0.660963 0.963285 0.094207 S\n0.832373 0.750000 0.318820 S\n0.667627 0.750000 0.818820 S\n0.167627 0.250000 0.681180 S\n0.332373 0.250000 0.181180 S\n0.447544 0.750000 0.496319 S\n0.052456 0.750000 0.996319 S\n0.552456 0.250000 0.503681 S\n0.947544 0.250000 0.003681 S\n0.189769 0.750000 0.707262 S\n0.310231 0.750000 0.207262 S\n0.810231 0.250000 0.292738 S\n0.689769 0.250000 0.792738 S\n","nsites":32,"nelements":3,"elements":["Ho","Hf","S"],"chemical_system":"Hf-Ho-S","density":6.888464227088672,"density_atomic":0.04963040222023143,"volume":644.7660822493891,"volume_molar":12.133975326811122,"formula_full":"Ho8 Hf4 S20","formula_reduced":"Ho2HfS5","formula_anonymous":"AB2C5","energy":-229.05979852,"energy_per_atom":-7.15811870375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-218.99979852,"band_gap":1.2606000000000002,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0057805,"is_theoretical":false,"updated_at":"2021-11-28T01:35:00.823000Z","spacegroup":62},{"id":"mp-19877","created_at":"2022-09-04T14:40:55.969713Z","structure_string":"Zr1 Ni2 Sn1\n1.0\n0.000000 3.159187 3.159187\n3.159187 0.000000 3.159187\n3.159187 3.159187 0.000000\nZr Ni Sn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.500000 0.500000 0.500000 Sn\n","nsites":4,"nelements":3,"elements":["Zr","Ni","Sn"],"chemical_system":"Ni-Sn-Zr","density":8.619194972967739,"density_atomic":0.06343135588454353,"volume":63.060294774097514,"volume_molar":9.49394928741769,"formula_full":"Zr1 Ni2 Sn1","formula_reduced":"ZrNi2Sn","formula_anonymous":"ABC2","energy":-26.10544582,"energy_per_atom":-6.526361455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.10544582,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0009309,"is_theoretical":false,"updated_at":"2021-11-28T01:34:58.787000Z","spacegroup":225}]}