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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=10119",
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"results": [
{
"id": "mp-1223636",
"created_at": "2022-09-04T14:40:43.373785Z",
"structure_string": "K2 Al2 Si6 O16\n1.0\n7.221903 0.000000 0.000000\n-1.917686 7.708483 0.000000\n-2.031430 -3.730105 6.774704\nK Al Si O\n2 2 6 16\ndirect\n0.864190 0.712117 0.708578 K\n0.135810 0.287883 0.291422 K\n0.657931 0.167031 0.405762 Al\n0.342069 0.832969 0.594238 Al\n0.662407 0.404280 0.166536 Si\n0.337593 0.595720 0.833464 Si\n0.776596 0.802182 0.178529 Si\n0.780675 0.187598 0.807842 Si\n0.223404 0.197818 0.821471 Si\n0.219325 0.812402 0.192158 Si\n0.988358 0.826620 0.134212 O\n0.011642 0.173380 0.865788 O\n0.588938 0.703083 0.959658 O\n0.611455 0.965237 0.712498 O\n0.411062 0.296917 0.040342 O\n0.388545 0.034763 0.287502 O\n0.794583 0.017061 0.326809 O\n0.786887 0.332463 0.025488 O\n0.205417 0.982939 0.673191 O\n0.213113 0.667537 0.974512 O\n0.736104 0.646491 0.265512 O\n0.746176 0.285667 0.664685 O\n0.263896 0.353509 0.734488 O\n0.253824 0.714333 0.335315 O\n0.724029 0.361268 0.349889 O\n0.275971 0.638732 0.650111 O\n",
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"volume_molar": 8.73551369943967,
"formula_full": "K2 Al2 Si6 O16",
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"spacegroup": 2
},
{
"id": "mp-16283",
"created_at": "2022-09-04T14:40:43.190878Z",
"structure_string": "K2 Na4 Li6 Fe4 Si24 O60\n1.0\n5.097384 -8.828928 0.000000\n5.097384 8.828928 0.000000\n0.000000 0.000000 14.302642\nK Na Li Fe Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.250000 Fe\n0.355255 0.119577 0.387912 Si\n0.764323 0.644745 0.612088 Si\n0.355255 0.119577 0.612088 Si\n0.644745 0.764323 0.887912 Si\n0.119577 0.355255 0.887912 Si\n0.880423 0.644745 0.887912 Si\n0.355255 0.235677 0.887912 Si\n0.235677 0.880423 0.887912 Si\n0.764323 0.644745 0.387912 Si\n0.764323 0.119577 0.887912 Si\n0.880423 0.235677 0.387912 Si\n0.119577 0.764323 0.387912 Si\n0.235677 0.880423 0.112088 Si\n0.880423 0.235677 0.612088 Si\n0.644745 0.880423 0.387912 Si\n0.355255 0.235677 0.112088 Si\n0.880423 0.644745 0.112088 Si\n0.119577 0.355255 0.112088 Si\n0.644745 0.764323 0.112088 Si\n0.764323 0.119577 0.112088 Si\n0.119577 0.764323 0.612088 Si\n0.644745 0.880423 0.612088 Si\n0.235677 0.355255 0.612088 Si\n0.235677 0.355255 0.387912 Si\n0.139585 0.739547 0.500000 O\n0.494111 0.658329 0.829740 O\n0.164218 0.505889 0.829740 O\n0.835782 0.494111 0.829740 O\n0.341671 0.505889 0.670260 O\n0.658329 0.494111 0.670260 O\n0.658329 0.164218 0.829740 O\n0.835782 0.341671 0.670260 O\n0.164218 0.658329 0.670260 O\n0.494111 0.835782 0.670260 O\n0.505889 0.341671 0.829740 O\n0.341671 0.835782 0.829740 O\n0.658329 0.494111 0.329740 O\n0.505889 0.164218 0.329740 O\n0.835782 0.341671 0.329740 O\n0.164218 0.658329 0.329740 O\n0.341671 0.835782 0.170260 O\n0.341671 0.505889 0.329740 O\n0.494111 0.835782 0.329740 O\n0.505889 0.341671 0.170260 O\n0.835782 0.494111 0.170260 O\n0.164218 0.505889 0.170260 O\n0.494111 0.658329 0.170260 O\n0.658329 0.164218 0.170260 O\n0.275518 0.054086 0.864825 O\n0.724482 0.778568 0.635175 O\n0.221432 0.945914 0.635175 O\n0.778568 0.054086 0.635175 O\n0.945914 0.221432 0.864825 O\n0.945914 0.724482 0.635175 O\n0.275518 0.221432 0.635175 O\n0.724482 0.945914 0.864825 O\n0.221432 0.275518 0.864825 O\n0.778568 0.724482 0.864825 O\n0.739547 0.139585 0.000000 O\n0.599963 0.739547 0.000000 O\n0.139585 0.400037 0.000000 O\n0.860415 0.599963 0.000000 O\n0.400037 0.260453 0.000000 O\n0.599963 0.860415 0.500000 O\n0.260453 0.400037 0.500000 O\n0.260453 0.860415 0.000000 O\n0.505889 0.164218 0.670260 O\n0.860415 0.260453 0.500000 O\n0.400037 0.139585 0.500000 O\n0.739547 0.599963 0.500000 O\n0.945914 0.221432 0.135175 O\n0.724482 0.945914 0.135175 O\n0.221432 0.275518 0.135175 O\n0.778568 0.724482 0.135175 O\n0.275518 0.054086 0.135175 O\n0.724482 0.778568 0.364825 O\n0.054086 0.275518 0.364825 O\n0.054086 0.778568 0.135175 O\n0.221432 0.945914 0.364825 O\n0.778568 0.054086 0.364825 O\n0.275518 0.221432 0.364825 O\n0.945914 0.724482 0.364825 O\n0.054086 0.778568 0.864825 O\n0.054086 0.275518 0.635175 O\n",
"nsites": 100,
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"elements": [
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"Li",
"Fe",
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"O"
],
"chemical_system": "Fe-K-Li-Na-O-Si",
"density": 2.669005625654545,
"density_atomic": 0.07767806696385506,
"volume": 1287.3646823180052,
"volume_molar": 7.75269132637171,
"formula_full": "K2 Na4 Li6 Fe4 Si24 O60",
"formula_reduced": "KNa2Li3Fe2(Si2O5)6",
"formula_anonymous": "AB2C2D3E12F30",
"energy": -776.45124536,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.686000Z",
"spacegroup": 192
},
{
"id": "mp-1219002",
"created_at": "2022-09-04T14:40:43.204877Z",
"structure_string": "Sn3 O8\n1.0\n-3.330389 3.420448 3.438293\n3.330389 -3.420448 3.438293\n3.330389 3.420448 -3.438293\nSn O\n3 8\ndirect\n0.500000 0.759314 0.259314 Sn\n0.500000 0.240686 0.740686 Sn\n0.000000 0.000000 0.000000 Sn\n0.794059 0.016209 0.222150 O\n0.794059 0.571909 0.777850 O\n0.205941 0.428091 0.222150 O\n0.205941 0.983791 0.777850 O\n0.692061 0.000000 0.692061 O\n0.683761 0.500000 0.183761 O\n0.307939 0.000000 0.307939 O\n0.316239 0.500000 0.816239 O\n",
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"elements": [
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"chemical_system": "O-Sn",
"density": 5.131282872174143,
"density_atomic": 0.0702120825788814,
"volume": 156.66819151307462,
"volume_molar": 8.577071835512479,
"formula_full": "Sn3 O8",
"formula_reduced": "Sn3O8",
"formula_anonymous": "A3B8",
"energy": -65.58494913,
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"updated_at": "2021-11-28T01:35:11.677000Z",
"spacegroup": 71
},
{
"id": "mp-531265",
"created_at": "2022-09-04T14:40:43.213128Z",
"structure_string": "Ca18 B12 N24\n1.0\n7.398303 0.000000 0.000000\n0.000000 10.280885 0.000000\n0.000000 0.000000 10.491294\nCa B N\n18 12 24\ndirect\n0.251180 0.000000 0.240945 Ca\n0.000000 0.000000 0.500000 Ca\n0.748820 0.000000 0.759055 Ca\n0.996170 0.746562 0.260078 Ca\n0.500000 0.000000 0.500000 Ca\n0.503830 0.753438 0.760078 Ca\n0.496170 0.753438 0.239922 Ca\n0.000000 0.000000 0.000000 Ca\n0.751180 0.500000 0.259055 Ca\n0.500000 0.500000 0.500000 Ca\n0.003830 0.746562 0.739922 Ca\n0.248820 0.500000 0.740945 Ca\n0.496170 0.246562 0.239922 Ca\n0.000000 0.500000 0.000000 Ca\n0.003830 0.253438 0.739922 Ca\n0.996170 0.253438 0.260078 Ca\n0.500000 0.500000 0.000000 Ca\n0.503830 0.246562 0.760078 Ca\n0.260941 0.755880 0.504495 B\n0.744711 0.000000 0.260059 B\n0.739059 0.755880 0.495505 B\n0.760941 0.744120 0.995505 B\n0.255289 0.000000 0.739941 B\n0.239059 0.744120 0.004495 B\n0.739059 0.244120 0.495505 B\n0.244711 0.500000 0.239941 B\n0.260941 0.244120 0.504495 B\n0.239059 0.255880 0.004495 B\n0.755289 0.500000 0.760059 B\n0.760941 0.255880 0.995505 B\n0.235037 0.840472 0.408299 N\n0.926198 0.000000 0.252329 N\n0.789201 0.824086 0.897115 N\n0.435380 0.000000 0.727019 N\n0.764963 0.840472 0.591701 N\n0.710799 0.675914 0.397115 N\n0.210799 0.824086 0.102885 N\n0.264963 0.659528 0.908299 N\n0.289201 0.675914 0.602885 N\n0.426198 0.500000 0.247671 N\n0.710799 0.324086 0.397115 N\n0.064620 0.500000 0.227019 N\n0.735037 0.659528 0.091701 N\n0.264963 0.340472 0.908299 N\n0.935380 0.500000 0.772981 N\n0.289201 0.324086 0.602885 N\n0.235037 0.159528 0.408299 N\n0.573802 0.500000 0.752329 N\n0.735037 0.340472 0.091701 N\n0.789201 0.175914 0.897115 N\n0.764963 0.159528 0.591701 N\n0.564620 0.000000 0.272981 N\n0.210799 0.175914 0.102885 N\n0.073802 0.000000 0.747671 N\n",
"nsites": 54,
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"elements": [
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],
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"density": 2.4706812646691523,
"density_atomic": 0.06767092096264464,
"volume": 797.9793865936715,
"volume_molar": 8.899155906751014,
"formula_full": "Ca18 B12 N24",
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"energy": -388.40016325,
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"spacegroup": 58
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{
"id": "mp-1094503",
"created_at": "2022-09-04T14:40:43.245298Z",
"structure_string": "Mg4 Zn2\n1.0\n1.546976 5.706052 0.000000\n-1.546976 5.706052 0.000000\n0.000000 1.764449 6.644913\nMg Zn\n4 2\ndirect\n0.825547 0.825547 0.119870 Mg\n0.135423 0.135423 0.462779 Mg\n0.864577 0.864577 0.537221 Mg\n0.174453 0.174453 0.880130 Mg\n0.525745 0.525745 0.200324 Zn\n0.474255 0.474255 0.799676 Zn\n",
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"elements": [
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},
{
"id": "mp-1247343",
"created_at": "2022-09-04T14:40:43.245492Z",
"structure_string": "Ca10 Ti4 N12\n1.0\n6.105121 -0.042014 -0.126495\n-3.479628 5.553915 0.000000\n-2.308680 -1.446429 12.605138\nCa Ti N\n10 4 12\ndirect\n0.056139 0.772840 0.007335 Ca\n0.943861 0.716701 0.492665 Ca\n0.943861 0.227160 0.992665 Ca\n0.056139 0.283299 0.507335 Ca\n0.313098 0.008867 0.725673 Ca\n0.686902 0.695769 0.774327 Ca\n0.686902 0.991133 0.274327 Ca\n0.313098 0.304231 0.225673 Ca\n0.000000 0.342085 0.750000 Ca\n0.000000 0.657915 0.250000 Ca\n0.548758 0.863864 0.568437 Ti\n0.451242 0.315106 0.931563 Ti\n0.451242 0.136136 0.431563 Ti\n0.548758 0.684894 0.068437 Ti\n0.900494 0.939917 0.623787 N\n0.099506 0.039423 0.876213 N\n0.099506 0.060083 0.376213 N\n0.900494 0.960577 0.123787 N\n0.284857 0.642815 0.642577 N\n0.715143 0.357959 0.857423 N\n0.715143 0.357185 0.357423 N\n0.284857 0.642041 0.142577 N\n0.579619 0.173295 0.586146 N\n0.420381 0.593676 0.913854 N\n0.420381 0.826705 0.413854 N\n0.579619 0.406324 0.086146 N\n",
"nsites": 26,
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"elements": [
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],
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"volume": 423.3051032747247,
"volume_molar": 9.804626601333574,
"formula_full": "Ca10 Ti4 N12",
"formula_reduced": "Ca5(TiN3)2",
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"energy": -186.30637863,
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"spacegroup": 15
},
{
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