HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10190",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10188",
"results": [
{
"id": "mp-1192918",
"created_at": "2022-09-04T14:42:55.837096Z",
"structure_string": "Na4 Si2 O16\n1.0\n-5.042235 0.000000 0.000000\n1.784951 6.891114 0.000000\n-0.130860 -1.915967 -8.920723\nNa Si O\n4 2 16\ndirect\n0.396784 0.827685 0.091404 Na\n0.603216 0.172315 0.908596 Na\n0.748308 0.586018 0.400840 Na\n0.251692 0.413982 0.599160 Na\n0.179664 0.266539 0.217299 Si\n0.820336 0.733461 0.782701 Si\n0.974217 0.329046 0.086617 O\n0.025783 0.670954 0.913383 O\n0.910067 0.106706 0.305511 O\n0.089933 0.893294 0.694489 O\n0.341502 0.135780 0.110902 O\n0.658498 0.864220 0.889098 O\n0.279102 0.452539 0.350266 O\n0.720898 0.547461 0.649734 O\n0.183096 0.889304 0.377679 O\n0.816904 0.110696 0.622321 O\n0.278277 0.069386 0.428595 O\n0.721723 0.930614 0.571405 O\n0.824244 0.459246 0.142847 O\n0.175756 0.540754 0.857153 O\n0.861367 0.910758 0.257576 O\n0.138633 0.089242 0.742424 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.1649475696799567,
"density_atomic": 0.07097576945398586,
"volume": 309.96493830563924,
"volume_molar": 8.484784041551253,
"formula_full": "Na4 Si2 O16",
"formula_reduced": "Na2SiO8",
"formula_anonymous": "AB2C8",
"energy": -119.88460532,
"energy_per_atom": -5.449300241818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.30860532,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1348204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.472000Z",
"spacegroup": 2
},
{
"id": "mp-1215066",
"created_at": "2022-09-04T14:42:55.840998Z",
"structure_string": "Cd10 H36 C16 N40 Cl8 O4\n1.0\n10.420484 0.000000 0.000000\n0.000000 9.278190 0.000000\n0.000000 1.171599 14.313789\nCd H C N Cl O\n10 36 16 40 8 4\ndirect\n0.542885 0.973332 0.120183 Cd\n0.457115 0.026668 0.879817 Cd\n0.042885 0.026668 0.379817 Cd\n0.957115 0.973332 0.620183 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.676429 0.312575 0.013751 Cd\n0.323571 0.687425 0.986249 Cd\n0.176429 0.687425 0.486249 Cd\n0.823571 0.312575 0.513751 Cd\n0.296999 0.969722 0.040595 H\n0.703001 0.030278 0.959405 H\n0.796999 0.030278 0.459405 H\n0.203001 0.969722 0.540595 H\n0.450343 0.658931 0.167392 H\n0.549657 0.341069 0.832608 H\n0.950343 0.341069 0.332608 H\n0.049657 0.658931 0.667392 H\n0.255338 0.993027 0.208321 H\n0.744662 0.006973 0.791679 H\n0.755338 0.006973 0.291679 H\n0.244662 0.993027 0.708321 H\n0.164373 0.850619 0.244115 H\n0.835627 0.149381 0.755885 H\n0.664373 0.149381 0.255885 H\n0.335627 0.850619 0.744115 H\n0.861822 0.950135 0.092196 H\n0.138178 0.049865 0.907804 H\n0.361822 0.049865 0.407804 H\n0.638178 0.950135 0.592196 H\n0.703978 0.776146 0.264023 H\n0.296022 0.223854 0.735977 H\n0.203978 0.223854 0.235977 H\n0.796022 0.776146 0.764023 H\n0.969722 0.503873 0.373306 H\n0.030278 0.496127 0.626694 H\n0.469722 0.496127 0.126694 H\n0.530278 0.503873 0.873306 H\n0.703931 0.695969 0.372910 H\n0.296069 0.304031 0.627090 H\n0.203931 0.304031 0.127090 H\n0.796069 0.695969 0.872910 H\n0.967463 0.831869 0.049030 H\n0.032537 0.168131 0.950970 H\n0.467463 0.168131 0.450970 H\n0.532537 0.831869 0.549030 H\n0.613662 0.636494 0.093688 C\n0.386338 0.363506 0.906312 C\n0.113662 0.363506 0.406312 C\n0.886338 0.636494 0.593688 C\n0.341208 0.849809 0.301993 C\n0.658792 0.150191 0.698007 C\n0.841208 0.150191 0.198007 C\n0.158792 0.849809 0.801993 C\n0.787985 0.752925 0.067556 C\n0.212015 0.247075 0.932444 C\n0.287985 0.247075 0.432444 C\n0.712015 0.752925 0.567556 C\n0.533804 0.781987 0.330725 C\n0.466196 0.218013 0.669275 C\n0.033804 0.218013 0.169275 C\n0.966196 0.781987 0.830725 C\n0.874195 0.864384 0.053682 N\n0.125805 0.135616 0.946318 N\n0.374195 0.135616 0.446318 N\n0.625805 0.864384 0.553682 N\n0.961288 0.286259 0.102861 N\n0.038712 0.713741 0.897139 N\n0.461288 0.713741 0.397139 N\n0.538712 0.286259 0.602861 N\n0.665942 0.776924 0.329185 N\n0.334058 0.223076 0.670815 N\n0.165942 0.223076 0.170815 N\n0.834058 0.776924 0.829185 N\n0.232923 0.921446 0.263784 N\n0.767077 0.078554 0.736216 N\n0.732923 0.078554 0.236216 N\n0.267077 0.921446 0.763784 N\n0.484577 0.605405 0.113177 N\n0.515423 0.394595 0.886823 N\n0.984577 0.394595 0.386823 N\n0.015423 0.605405 0.613177 N\n0.694391 0.544067 0.060067 N\n0.305609 0.455933 0.939933 N\n0.194391 0.455933 0.439933 N\n0.805609 0.544067 0.560067 N\n0.836601 0.238660 0.120603 N\n0.163399 0.761340 0.879397 N\n0.336601 0.761340 0.379397 N\n0.663399 0.238660 0.620603 N\n0.463085 0.867549 0.267508 N\n0.536915 0.132451 0.732492 N\n0.963085 0.132451 0.232492 N\n0.036915 0.867549 0.767508 N\n0.809210 0.618917 0.043180 N\n0.190790 0.381083 0.956820 N\n0.309210 0.381083 0.456820 N\n0.690790 0.618917 0.543180 N\n0.666339 0.769457 0.101122 N\n0.333661 0.230543 0.898878 N\n0.166339 0.230543 0.398878 N\n0.833661 0.769457 0.601122 N\n0.652187 0.361779 0.379031 Cl\n0.347813 0.638221 0.620969 Cl\n0.152187 0.638221 0.120969 Cl\n0.847813 0.361779 0.879031 Cl\n0.978534 0.758587 0.361355 Cl\n0.021466 0.241413 0.638645 Cl\n0.478534 0.241413 0.138645 Cl\n0.521466 0.758587 0.861355 Cl\n0.374230 0.918497 0.023410 O\n0.625770 0.081503 0.976590 O\n0.874230 0.081503 0.476590 O\n0.125770 0.918497 0.523410 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-N-O",
"density": 2.71231118186937,
"density_atomic": 0.08237569418572749,
"volume": 1383.9033604132198,
"volume_molar": 7.310579679513529,
"formula_full": "Cd10 H36 C16 N40 Cl8 O4",
"formula_reduced": "Cd5H18C8N20(Cl2O)2",
"formula_anonymous": "A2B4C5D8E18F20",
"energy": -683.5087493000001,
"energy_per_atom": -5.995690783333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -680.7607493,
"band_gap": 2.8508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.953000Z",
"spacegroup": 14
},
{
"id": "mp-1180900",
"created_at": "2022-09-04T14:42:55.875172Z",
"structure_string": "K1 Cu3 Pb1 Se4\n1.0\n6.399158 0.000000 0.000000\n0.000000 6.399158 0.000000\n0.000000 0.000000 6.399158\nK Cu Pb Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.231600 0.231600 0.231600 Se\n0.768400 0.768400 0.231600 Se\n0.231600 0.768400 0.768400 Se\n0.768400 0.231600 0.768400 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"K",
"Cu",
"Pb",
"Se"
],
"chemical_system": "Cu-K-Pb-Se",
"density": 4.770309255545782,
"density_atomic": 0.034345829476830764,
"volume": 262.0405486515118,
"volume_molar": 17.533834097855916,
"formula_full": "K1 Cu3 Pb1 Se4",
"formula_reduced": "KCu3PbSe4",
"formula_anonymous": "ABC3D4",
"energy": -33.35566185,
"energy_per_atom": -3.7061846499999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.46766185,
"band_gap": 0.1755999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.768000Z",
"spacegroup": 215
},
{
"id": "mp-3872",
"created_at": "2022-09-04T14:42:55.882377Z",
"structure_string": "Mg4 Al8 S16\n1.0\n5.951957 0.000000 0.000000\n0.000000 7.273082 0.000000\n0.000000 0.000000 12.644641\nMg Al S\n4 8 16\ndirect\n0.001808 0.750000 0.265174 Mg\n0.501808 0.250000 0.234826 Mg\n0.998192 0.250000 0.734826 Mg\n0.498192 0.750000 0.765174 Mg\n0.590736 0.750000 0.084783 Al\n0.090736 0.250000 0.415217 Al\n0.409264 0.250000 0.915217 Al\n0.909264 0.750000 0.584783 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.212920 0.750000 0.084265 S\n0.712920 0.250000 0.415735 S\n0.787080 0.250000 0.915735 S\n0.287080 0.750000 0.584265 S\n0.728406 0.750000 0.426131 S\n0.228406 0.250000 0.073869 S\n0.271594 0.250000 0.573869 S\n0.771594 0.750000 0.926131 S\n0.761176 0.995157 0.157915 S\n0.261176 0.004843 0.342085 S\n0.238824 0.495157 0.842085 S\n0.738824 0.504843 0.657915 S\n0.238824 0.004843 0.842085 S\n0.738824 0.995157 0.657915 S\n0.761176 0.504843 0.157915 S\n0.261176 0.495157 0.342085 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"Al",
"S"
],
"chemical_system": "Al-Mg-S",
"density": 2.5061289762714885,
"density_atomic": 0.05115325319131,
"volume": 547.3747660834343,
"volume_molar": 11.772742463666129,
"formula_full": "Mg4 Al8 S16",
"formula_reduced": "Mg(AlS2)2",
"formula_anonymous": "AB2C4",
"energy": -143.93534776,
"energy_per_atom": -5.140548134285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.88734776,
"band_gap": 2.9567,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026791,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.129000Z",
"spacegroup": 62
},
{
"id": "mp-1185845",
"created_at": "2022-09-04T14:42:55.962112Z",
"structure_string": "Mg3 As3\n1.0\n3.711297 -3.489584 0.000000\n3.711297 3.489584 0.000000\n0.430182 0.000000 5.076009\nMg As\n3 3\ndirect\n0.134030 0.865970 0.500000 Mg\n0.500000 0.134030 0.865970 Mg\n0.865970 0.500000 0.134030 Mg\n0.000000 0.000000 0.000000 As\n0.364309 0.364309 0.364309 As\n0.635691 0.635691 0.635691 As\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"As"
],
"chemical_system": "As-Mg",
"density": 3.7596439345854646,
"density_atomic": 0.045635152246228695,
"volume": 131.47759358019545,
"volume_molar": 13.196276255433489,
"formula_full": "Mg3 As3",
"formula_reduced": "MgAs",
"formula_anonymous": "AB",
"energy": -21.14278011,
"energy_per_atom": -3.523796685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.14278011,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.312000Z",
"spacegroup": 155
},
{
"id": "mp-1179877",
"created_at": "2022-09-04T14:42:56.057260Z",
"structure_string": "P8 N8 O24\n1.0\n6.018035 0.000000 0.000000\n0.000000 10.557824 0.000000\n0.000000 0.000000 13.898839\nP N O\n8 8 24\ndirect\n0.913595 0.668842 0.210740 P\n0.586405 0.668842 0.289260 P\n0.413595 0.831158 0.789260 P\n0.086405 0.831158 0.710740 P\n0.086405 0.331158 0.789260 P\n0.413595 0.331158 0.710740 P\n0.586405 0.168842 0.210740 P\n0.913595 0.168842 0.289260 P\n0.079429 0.921493 0.985020 N\n0.420571 0.921493 0.514980 N\n0.579429 0.578507 0.014980 N\n0.920571 0.578507 0.485020 N\n0.920571 0.078507 0.014980 N\n0.579429 0.078507 0.485020 N\n0.420571 0.421493 0.985020 N\n0.079429 0.421493 0.514980 N\n0.988334 0.796640 0.184283 O\n0.511666 0.796640 0.315717 O\n0.488334 0.703360 0.815717 O\n0.011666 0.703360 0.684283 O\n0.011666 0.203360 0.815717 O\n0.488334 0.203360 0.684283 O\n0.511666 0.296640 0.184283 O\n0.988334 0.296640 0.315717 O\n0.023146 0.650307 0.438389 O\n0.476854 0.650307 0.061611 O\n0.523146 0.849693 0.561611 O\n0.976854 0.849693 0.938389 O\n0.976854 0.349693 0.561611 O\n0.523146 0.349693 0.938389 O\n0.476854 0.150307 0.438389 O\n0.023146 0.150307 0.061611 O\n0.994512 0.539797 0.192333 O\n0.505488 0.539797 0.307667 O\n0.494512 0.960203 0.807667 O\n0.005488 0.960203 0.692333 O\n0.005488 0.460203 0.807667 O\n0.494512 0.460203 0.692333 O\n0.505488 0.039797 0.192333 O\n0.994512 0.039797 0.307667 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"N",
"O"
],
"chemical_system": "N-O-P",
"density": 1.3986682784428965,
"density_atomic": 0.04529521651021821,
"volume": 883.0954586777689,
"volume_molar": 13.295312891685718,
"formula_full": "P8 N8 O24",
"formula_reduced": "PNO3",
"formula_anonymous": "ABC3",
"energy": -270.1803318,
"energy_per_atom": -6.754508294999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.69233180000003,
"band_gap": 0.2919999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0341371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.816000Z",
"spacegroup": 56
},
{
"id": "mp-762289",
"created_at": "2022-09-04T14:42:56.068284Z",
"structure_string": "Li2 P2 W1 O8\n1.0\n2.452877 -4.248508 0.000000\n2.452877 4.248508 0.000000\n0.000000 0.000000 7.737412\nLi P W O\n2 2 1 8\ndirect\n0.333333 0.666667 0.165781 Li\n0.666667 0.333333 0.834219 Li\n0.333333 0.666667 0.731517 P\n0.666667 0.333333 0.268483 P\n0.000000 0.000000 0.500000 W\n0.041463 0.682362 0.661507 O\n0.333333 0.666667 0.924784 O\n0.317638 0.359102 0.661507 O\n0.640898 0.958537 0.661507 O\n0.359102 0.041463 0.338493 O\n0.682362 0.640898 0.338493 O\n0.666667 0.333333 0.075216 O\n0.958537 0.317638 0.338493 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.991787845373536,
"density_atomic": 0.08061306291661743,
"volume": 161.26418634466998,
"volume_molar": 7.4704279208805575,
"formula_full": "Li2 P2 W1 O8",
"formula_reduced": "Li2P2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -100.51599044,
"energy_per_atom": -7.731999264615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.58199044,
"band_gap": 3.2535,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9993944,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.926000Z",
"spacegroup": 147
},
{
"id": "mp-1233022",
"created_at": "2022-09-04T14:42:56.071561Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.252172 -0.124699 -1.707425\n-2.763753 8.945962 -0.155210\n0.158098 0.037714 8.349232\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.495273 0.996860 0.999913 Mg\n0.244156 0.690183 0.311599 Co\n0.620565 0.548766 0.871286 Co\n0.142198 0.901204 0.570520 Co\n0.379764 0.451262 0.128657 Co\n0.857447 0.099121 0.429134 Co\n0.756075 0.309394 0.689442 Co\n0.209589 0.468516 0.522620 Ag\n0.790451 0.531075 0.477337 Ag\n0.245752 0.215155 0.791928 P\n0.754495 0.784712 0.208091 P\n0.379865 0.169287 0.363747 P\n0.134520 0.634711 0.850234 P\n0.620066 0.830639 0.636368 P\n0.865825 0.365677 0.149300 P\n0.286227 0.152515 0.092357 H\n0.038746 0.777251 0.016566 H\n0.714418 0.847702 0.907772 H\n0.962386 0.223519 0.983677 H\n0.324492 0.565897 0.905476 O\n0.184728 0.769686 0.996054 O\n0.638723 0.908380 0.819376 O\n0.816604 0.232121 0.002921 O\n0.388419 0.332666 0.337122 O\n0.132897 0.710910 0.691459 O\n0.612019 0.667268 0.662712 O\n0.866478 0.289174 0.307914 O\n0.173534 0.084664 0.423110 O\n0.360438 0.091045 0.180818 O\n0.787274 0.751565 0.030044 O\n0.711658 0.941319 0.201703 O\n0.214068 0.248422 0.970225 O\n0.287043 0.058065 0.797808 O\n0.549583 0.667240 0.245364 O\n0.970573 0.779054 0.333946 O\n0.450867 0.332385 0.754631 O\n0.826187 0.915713 0.577003 O\n0.906722 0.514216 0.837959 O\n0.591716 0.154868 0.485852 O\n0.094162 0.486496 0.162887 O\n0.408073 0.844990 0.514331 O\n0.676146 0.434889 0.094419 O\n0.029775 0.221421 0.666313 O\n",
"nsites": 43,
"nelements": 6,
"elements": [
"Mg",
"Co",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-Co-H-Mg-O-P",
"density": 4.153646593210756,
"density_atomic": 0.09212803848463932,
"volume": 466.74172930719095,
"volume_molar": 6.536707889427259,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -298.21953104,
"energy_per_atom": -6.935337931162791,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.90353104,
"band_gap": 0.3574000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.090000Z",
"spacegroup": 2
},
{
"id": "mp-1211313",
"created_at": "2022-09-04T14:42:55.841902Z",
"structure_string": "La1 Ta2 Cu1 Br1 O7\n1.0\n3.929484 0.000000 0.000000\n0.000000 3.929484 0.000000\n0.000000 0.000000 11.790028\nLa Ta Cu Br O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.191041 Ta\n0.000000 0.000000 0.808959 Ta\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.155538 O\n0.000000 0.500000 0.844462 O\n0.500000 0.000000 0.155538 O\n0.500000 0.000000 0.844462 O\n0.000000 0.000000 0.343701 O\n0.000000 0.000000 0.656299 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"La",
"Ta",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Cu-La-O-Ta",
"density": 6.898058823466446,
"density_atomic": 0.06591668527152664,
"volume": 182.0479890724044,
"volume_molar": 9.135988460574676,
"formula_full": "La1 Ta2 Cu1 Br1 O7",
"formula_reduced": "LaTa2CuBrO7",
"formula_anonymous": "ABCD2E7",
"energy": -104.45667761,
"energy_per_atom": -8.704723134166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.11367761,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8929973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.265000Z",
"spacegroup": 123
},
{
"id": "mp-1187088",
"created_at": "2022-09-04T14:42:55.857188Z",
"structure_string": "Sn2 Hg6\n1.0\n3.417566 -5.919398 0.000000\n3.417566 5.919398 0.000000\n0.000000 0.000000 5.215254\nSn Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Sn\n0.666667 0.333333 0.250000 Sn\n0.165547 0.331095 0.250000 Hg\n0.668905 0.834453 0.250000 Hg\n0.165547 0.834453 0.250000 Hg\n0.834453 0.668905 0.750000 Hg\n0.331095 0.165547 0.750000 Hg\n0.834453 0.165547 0.750000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sn",
"Hg"
],
"chemical_system": "Hg-Sn",
"density": 11.33968812672944,
"density_atomic": 0.03791316794207456,
"volume": 211.0084815972846,
"volume_molar": 15.88403472165897,
"formula_full": "Sn2 Hg6",
"formula_reduced": "SnHg3",
"formula_anonymous": "AB3",
"energy": -9.07271194,
"energy_per_atom": -1.1340889925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.07271194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.977000Z",
"spacegroup": 194
},
{
"id": "mp-28760",
"created_at": "2022-09-04T14:42:55.863683Z",
"structure_string": "K4 Rb4 S4\n1.0\n5.051394 0.000000 0.000000\n0.000000 8.354969 0.000000\n0.000000 0.000000 9.556707\nK Rb S\n4 4 4\ndirect\n0.750000 0.646913 0.424621 K\n0.250000 0.353087 0.575379 K\n0.750000 0.146913 0.075379 K\n0.250000 0.853087 0.924621 K\n0.250000 0.978374 0.323761 Rb\n0.750000 0.021626 0.676239 Rb\n0.250000 0.478374 0.176239 Rb\n0.750000 0.521626 0.823761 Rb\n0.250000 0.736578 0.608331 S\n0.750000 0.263422 0.391669 S\n0.250000 0.236578 0.891669 S\n0.750000 0.763422 0.108331 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"Rb",
"S"
],
"chemical_system": "K-Rb-S",
"density": 2.5794239544349264,
"density_atomic": 0.02975204950745616,
"volume": 403.3335584828427,
"volume_molar": 20.241095520128095,
"formula_full": "K4 Rb4 S4",
"formula_reduced": "KRbS",
"formula_anonymous": "ABC",
"energy": -39.11501267,
"energy_per_atom": -3.2595843891666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.10301267,
"band_gap": 2.2214,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.081000Z",
"spacegroup": 62
},
{
"id": "mp-1183421",
"created_at": "2022-09-04T14:42:55.866004Z",
"structure_string": "Be2 Ni1 Ru1\n1.0\n0.000000 2.708137 2.708137\n2.708137 0.000000 2.708137\n2.708137 2.708137 0.000000\nBe Ni Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Be",
"Ni",
"Ru"
],
"chemical_system": "Be-Ni-Ru",
"density": 7.432057780111547,
"density_atomic": 0.10069736431074504,
"volume": 39.722986071971846,
"volume_molar": 5.980435338323349,
"formula_full": "Be2 Ni1 Ru1",
"formula_reduced": "Be2NiRu",
"formula_anonymous": "ABC2",
"energy": -23.94996338,
"energy_per_atom": -5.987490845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.94996338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.970000Z",
"spacegroup": 225
}
]
}