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=volume&page=10174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10172",
"results": [
{
"id": "mp-779742",
"created_at": "2022-09-04T14:40:59.256688Z",
"structure_string": "Cs4 Zn2 H24 Se4 O28\n1.0\n13.276622 0.000000 0.000000\n0.000000 6.593559 0.000000\n0.000000 2.519691 9.146748\nCs Zn H Se O\n4 2 24 4 28\ndirect\n0.353007 0.650443 0.134004 Cs\n0.853007 0.349557 0.365996 Cs\n0.146993 0.650443 0.634004 Cs\n0.646993 0.349557 0.865996 Cs\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.062254 0.330538 0.093734 H\n0.861755 0.691142 0.029477 H\n0.403051 0.073450 0.229369 H\n0.629321 0.095427 0.268541 H\n0.093480 0.685849 0.199181 H\n0.822367 0.000535 0.144265 H\n0.322367 0.999465 0.355735 H\n0.593480 0.314151 0.300819 H\n0.129321 0.904573 0.231459 H\n0.903051 0.926550 0.270631 H\n0.361755 0.308858 0.470523 H\n0.562254 0.669462 0.406266 H\n0.437746 0.330538 0.593734 H\n0.638245 0.691142 0.529477 H\n0.096949 0.073450 0.729369 H\n0.870679 0.095427 0.768541 H\n0.406520 0.685849 0.699181 H\n0.677633 0.000535 0.644265 H\n0.177633 0.999465 0.855735 H\n0.906520 0.314151 0.800819 H\n0.370679 0.904573 0.731459 H\n0.596949 0.926550 0.770631 H\n0.138245 0.308858 0.970523 H\n0.937746 0.669462 0.906266 H\n0.645026 0.743667 0.102964 Se\n0.145026 0.256333 0.397036 Se\n0.854974 0.743667 0.602964 Se\n0.354974 0.256333 0.897036 Se\n0.065814 0.288816 0.000445 O\n0.426503 0.203277 0.047584 O\n0.893946 0.018281 0.169604 O\n0.744832 0.600059 0.080122 O\n0.110158 0.835948 0.153829 O\n0.685325 0.966585 0.140151 O\n0.075479 0.400826 0.257527 O\n0.575479 0.599174 0.242473 O\n0.185325 0.033415 0.359849 O\n0.610158 0.164052 0.346171 O\n0.244832 0.399941 0.419878 O\n0.393946 0.981719 0.330396 O\n0.434186 0.288816 0.500445 O\n0.073497 0.203277 0.547584 O\n0.926503 0.796723 0.452416 O\n0.565814 0.711184 0.499555 O\n0.606054 0.018281 0.669604 O\n0.755168 0.600059 0.580122 O\n0.389842 0.835948 0.653829 O\n0.814675 0.966585 0.640151 O\n0.424521 0.400826 0.757527 O\n0.924521 0.599174 0.742473 O\n0.314675 0.033415 0.859849 O\n0.889842 0.164052 0.846171 O\n0.255168 0.399941 0.919878 O\n0.106054 0.981719 0.830396 O\n0.573497 0.796723 0.952416 O\n0.934186 0.711184 0.999555 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Cs",
"Zn",
"H",
"Se",
"O"
],
"chemical_system": "Cs-H-O-Se-Zn",
"density": 3.008006197361431,
"density_atomic": 0.07743146713404798,
"volume": 800.7080621715032,
"volume_molar": 7.777381706554232,
"formula_full": "Cs4 Zn2 H24 Se4 O28",
"formula_reduced": "Cs2ZnH12(SeO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -328.57031267,
"energy_per_atom": -5.2995211720967745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.33431267,
"band_gap": 3.767,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024031,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.750000Z",
"spacegroup": 14
},
{
"id": "mp-619791",
"created_at": "2022-09-04T14:39:21.813267Z",
"structure_string": "La10 C4 Cl18\n1.0\n8.704042 0.000000 0.000000\n4.197459 7.683524 0.000000\n0.907168 0.700972 11.972880\nLa C Cl\n10 4 18\ndirect\n0.873555 0.731898 0.729566 La\n0.126445 0.268102 0.270434 La\n0.206201 0.680616 0.492677 La\n0.388760 0.401869 0.781897 La\n0.793799 0.319384 0.507323 La\n0.895856 0.297319 0.993170 La\n0.611240 0.598131 0.218103 La\n0.767425 0.081368 0.256657 La\n0.232575 0.918632 0.743343 La\n0.104144 0.702681 0.006830 La\n0.856116 0.305092 0.188049 C\n0.826442 0.314737 0.310882 C\n0.173558 0.685263 0.689118 C\n0.143884 0.694908 0.811951 C\n0.487901 0.986617 0.230441 Cl\n0.512099 0.013383 0.769559 Cl\n0.779501 0.040295 0.020851 Cl\n0.541117 0.676840 0.449630 Cl\n0.458883 0.323160 0.550370 Cl\n0.220499 0.959705 0.979149 Cl\n0.391376 0.417091 0.274766 Cl\n0.080574 0.337454 0.768689 Cl\n0.173298 0.053037 0.506039 Cl\n0.500000 0.500000 0.000000 Cl\n0.840633 0.128007 0.743524 Cl\n0.159367 0.871993 0.256476 Cl\n0.826702 0.946963 0.493961 Cl\n0.608624 0.582909 0.725234 Cl\n0.784148 0.669129 0.969071 Cl\n0.000000 0.500000 0.500000 Cl\n0.919426 0.662546 0.231311 Cl\n0.215852 0.330871 0.030929 Cl\n",
"nsites": 32,
"nelements": 3,
"elements": [
"La",
"C",
"Cl"
],
"chemical_system": "C-Cl-La",
"density": 4.303678039097355,
"density_atomic": 0.039964089088762936,
"volume": 800.7188636009154,
"volume_molar": 15.068880330599853,
"formula_full": "La10 C4 Cl18",
"formula_reduced": "La5C2Cl9",
"formula_anonymous": "A2B5C9",
"energy": -193.18253006,
"energy_per_atom": -6.036954064375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.13053006,
"band_gap": 1.5773,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.146000Z",
"spacegroup": 2
},
{
"id": "mp-728664",
"created_at": "2022-09-04T14:45:34.639879Z",
"structure_string": "Na8 Se8 O24\n1.0\n3.242561 11.352373 0.000000\n-3.242561 11.352373 0.000000\n0.000000 0.158197 10.877236\nNa Se O\n8 8 24\ndirect\n0.216929 0.232319 0.352346 Na\n0.767681 0.783072 0.147654 Na\n0.783072 0.767681 0.647654 Na\n0.232319 0.216929 0.852346 Na\n0.358745 0.907449 0.128914 Na\n0.092551 0.641255 0.371086 Na\n0.641255 0.092551 0.871086 Na\n0.907449 0.358745 0.628914 Na\n0.608313 0.732318 0.417433 Se\n0.267682 0.391687 0.082567 Se\n0.391687 0.267682 0.582567 Se\n0.732318 0.608313 0.917433 Se\n0.161090 0.964366 0.389249 Se\n0.035634 0.838910 0.110751 Se\n0.838910 0.035634 0.610751 Se\n0.964366 0.161090 0.889249 Se\n0.492297 0.887514 0.539020 O\n0.112486 0.507703 0.960980 O\n0.507703 0.112486 0.460980 O\n0.887514 0.492297 0.039020 O\n0.869500 0.496804 0.443879 O\n0.503196 0.130500 0.056121 O\n0.130500 0.503196 0.556121 O\n0.496804 0.869500 0.943879 O\n0.558002 0.847814 0.286947 O\n0.152186 0.441998 0.213053 O\n0.441998 0.152186 0.713053 O\n0.847814 0.558002 0.786947 O\n0.058174 0.081959 0.525413 O\n0.918041 0.941826 0.974587 O\n0.941826 0.918041 0.474587 O\n0.081959 0.058174 0.025413 O\n0.127235 0.105227 0.296854 O\n0.894773 0.872765 0.203146 O\n0.872765 0.894773 0.703146 O\n0.105227 0.127235 0.796854 O\n0.501781 0.687637 0.398230 O\n0.312363 0.498219 0.101770 O\n0.498219 0.312363 0.601770 O\n0.687637 0.501781 0.898230 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 2.4874612212149927,
"density_atomic": 0.04995013165667761,
"volume": 800.7986900801808,
"volume_molar": 12.056306080216162,
"formula_full": "Na8 Se8 O24",
"formula_reduced": "NaSeO3",
"formula_anonymous": "ABC3",
"energy": -217.33992479,
"energy_per_atom": -5.43349811975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.85192479,
"band_gap": 3.0914,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012425,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.534000Z",
"spacegroup": 15
},
{
"id": "mp-645799",
"created_at": "2022-09-04T14:47:38.116623Z",
"structure_string": "V4 P8 Pb8 O36\n1.0\n9.176484 0.000000 0.000000\n0.000000 8.882837 0.000000\n0.000000 1.825247 9.824176\nV P Pb O\n4 8 8 36\ndirect\n0.999467 0.244180 0.063447 V\n0.499467 0.255820 0.936553 V\n0.500533 0.744180 0.063447 V\n0.000533 0.755820 0.936553 V\n0.048031 0.231901 0.427025 P\n0.548031 0.268099 0.572975 P\n0.451969 0.731901 0.427025 P\n0.248550 0.004151 0.968095 P\n0.748550 0.495849 0.031905 P\n0.751450 0.995849 0.031905 P\n0.251450 0.504151 0.968095 P\n0.951969 0.768099 0.572975 P\n0.645340 0.606514 0.714032 Pb\n0.808777 0.518754 0.358581 Pb\n0.354660 0.393486 0.285968 Pb\n0.145340 0.893486 0.285968 Pb\n0.308777 0.981246 0.641419 Pb\n0.191223 0.481246 0.641419 Pb\n0.691223 0.018754 0.358581 Pb\n0.854660 0.106514 0.714032 Pb\n0.114983 0.397493 0.409093 O\n0.651053 0.885685 0.128719 O\n0.100287 0.126745 0.560347 O\n0.600287 0.373255 0.439653 O\n0.348947 0.114315 0.871281 O\n0.035169 0.719727 0.100512 O\n0.151504 0.926274 0.872043 O\n0.464831 0.219727 0.100512 O\n0.650239 0.418555 0.938631 O\n0.885017 0.602507 0.590907 O\n0.651504 0.573726 0.127957 O\n0.089619 0.162619 0.299865 O\n0.163251 0.390102 0.072366 O\n0.848947 0.385685 0.128719 O\n0.349761 0.581445 0.061369 O\n0.879895 0.247914 0.441224 O\n0.899713 0.873255 0.439653 O\n0.348496 0.426274 0.872043 O\n0.836749 0.609898 0.927634 O\n0.535169 0.780273 0.899488 O\n0.385017 0.897493 0.409093 O\n0.151053 0.614315 0.871281 O\n0.663251 0.109898 0.927634 O\n0.614983 0.102507 0.590907 O\n0.120105 0.752086 0.558776 O\n0.620105 0.747914 0.441224 O\n0.399713 0.626745 0.560347 O\n0.150239 0.081445 0.061369 O\n0.589619 0.337381 0.700135 O\n0.849761 0.918555 0.938631 O\n0.379895 0.252086 0.558776 O\n0.964831 0.280273 0.899488 O\n0.410381 0.662619 0.299865 O\n0.848496 0.073726 0.127957 O\n0.336749 0.890102 0.072366 O\n0.910381 0.837381 0.700135 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 5.5678945631076795,
"density_atomic": 0.06993005795482489,
"volume": 800.8001371338236,
"volume_molar": 8.611662761512836,
"formula_full": "V4 P8 Pb8 O36",
"formula_reduced": "VP2Pb2O9",
"formula_anonymous": "AB2C2D9",
"energy": -423.87539117,
"energy_per_atom": -7.56920341375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.34339117,
"band_gap": 2.0142999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0075901,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.529000Z",
"spacegroup": 14
},
{
"id": "mp-850221",
"created_at": "2022-09-04T14:39:08.109713Z",
"structure_string": "H56 Ru2 S4 N12 O20\n1.0\n10.053462 0.000000 0.000000\n0.000000 6.332615 0.000000\n0.000000 1.217439 12.579172\nH Ru S N O\n56 2 4 12 20\ndirect\n0.623323 0.835519 0.332494 H\n0.876677 0.835519 0.832494 H\n0.376677 0.164481 0.667506 H\n0.123323 0.164481 0.167506 H\n0.497158 0.680922 0.371966 H\n0.002842 0.680922 0.871966 H\n0.502842 0.319078 0.628034 H\n0.997158 0.319078 0.128034 H\n0.471202 0.903974 0.298253 H\n0.028798 0.903974 0.798253 H\n0.528798 0.096026 0.701747 H\n0.971202 0.096026 0.201747 H\n0.376925 0.620457 0.522663 H\n0.123075 0.620457 0.022663 H\n0.623075 0.379543 0.477337 H\n0.876925 0.379543 0.977337 H\n0.378459 0.716468 0.641741 H\n0.121541 0.716468 0.141741 H\n0.621541 0.283532 0.358259 H\n0.878459 0.283532 0.858259 H\n0.271001 0.804377 0.550390 H\n0.228999 0.804377 0.050390 H\n0.728999 0.195623 0.449610 H\n0.771001 0.195623 0.949610 H\n0.034529 0.150380 0.411331 H\n0.465471 0.150380 0.911331 H\n0.965471 0.849620 0.588669 H\n0.534529 0.849620 0.088669 H\n0.891380 0.047273 0.423523 H\n0.608620 0.047273 0.923523 H\n0.108620 0.952727 0.576477 H\n0.391380 0.952727 0.076477 H\n0.767482 0.390319 0.657805 H\n0.732518 0.390319 0.157805 H\n0.232518 0.609681 0.342195 H\n0.267482 0.609681 0.842195 H\n0.791485 0.141719 0.685257 H\n0.708515 0.141719 0.185257 H\n0.208515 0.858281 0.314743 H\n0.291485 0.858281 0.814743 H\n0.097194 0.566390 0.640072 H\n0.402806 0.566390 0.140072 H\n0.902806 0.433610 0.359928 H\n0.597194 0.433610 0.859928 H\n0.995977 0.351220 0.653726 H\n0.504023 0.351220 0.153726 H\n0.004023 0.648780 0.346274 H\n0.495977 0.648780 0.846274 H\n0.139380 0.339697 0.581081 H\n0.360620 0.339697 0.081081 H\n0.860620 0.660303 0.418919 H\n0.639380 0.660303 0.918919 H\n0.144908 0.334442 0.714934 H\n0.355092 0.334442 0.214935 H\n0.855092 0.665558 0.285066 H\n0.644908 0.665558 0.785066 H\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.676689 0.811889 0.578200 S\n0.823311 0.811889 0.078200 S\n0.323311 0.188111 0.421800 S\n0.176689 0.188111 0.921800 S\n0.527802 0.836612 0.360214 N\n0.972198 0.836612 0.860214 N\n0.472198 0.163388 0.639786 N\n0.027802 0.163388 0.139786 N\n0.367168 0.755152 0.561660 N\n0.132832 0.755152 0.061660 N\n0.632832 0.244848 0.438340 N\n0.867168 0.244848 0.938340 N\n0.095712 0.400790 0.647086 N\n0.404288 0.400790 0.147086 N\n0.904288 0.599210 0.352914 N\n0.595712 0.599210 0.852914 N\n0.715747 0.882129 0.686566 O\n0.784253 0.882129 0.186566 O\n0.284253 0.117871 0.313434 O\n0.215747 0.117871 0.813434 O\n0.648791 0.574049 0.596695 O\n0.851209 0.574049 0.096695 O\n0.351209 0.425951 0.403305 O\n0.148791 0.425951 0.903305 O\n0.805107 0.835403 0.509905 O\n0.694893 0.835403 0.009905 O\n0.194893 0.164597 0.490095 O\n0.305107 0.164597 0.990095 O\n0.943428 0.155909 0.380484 O\n0.556572 0.155909 0.880484 O\n0.056572 0.844091 0.619516 O\n0.443428 0.844091 0.119516 O\n0.832086 0.283546 0.690104 O\n0.667914 0.283546 0.190104 O\n0.167914 0.716454 0.309896 O\n0.332086 0.716454 0.809896 O\n",
"nsites": 94,
"nelements": 5,
"elements": [
"H",
"Ru",
"S",
"N",
"O"
],
"chemical_system": "H-N-O-Ru-S",
"density": 1.8141082795837842,
"density_atomic": 0.11737539644250525,
"volume": 800.8492652550455,
"volume_molar": 5.130667024370703,
"formula_full": "H56 Ru2 S4 N12 O20",
"formula_reduced": "H28RuS2(N3O5)2",
"formula_anonymous": "AB2C6D10E28",
"energy": -512.36915491,
"energy_per_atom": -5.450735690531915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -494.29715491,
"band_gap": 2.3276000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.803000Z",
"spacegroup": 14
},
{
"id": "mp-1195913",
"created_at": "2022-09-04T14:40:34.113707Z",
"structure_string": "Ga16 Bi8 O36\n1.0\n7.822206 0.000000 0.000000\n0.000000 8.532313 0.000000\n0.000000 0.000000 11.999330\nGa Bi O\n16 8 36\ndirect\n0.515910 0.503893 0.128524 Ga\n0.984090 0.003893 0.371476 Ga\n0.484090 0.496107 0.628524 Ga\n0.015910 0.996107 0.871476 Ga\n0.484090 0.496107 0.871476 Ga\n0.015910 0.996107 0.628524 Ga\n0.515910 0.503893 0.371476 Ga\n0.984090 0.003893 0.128524 Ga\n0.351624 0.849755 0.250000 Ga\n0.148376 0.349755 0.250000 Ga\n0.648376 0.150245 0.750000 Ga\n0.851624 0.650245 0.750000 Ga\n0.864631 0.679621 0.250000 Ga\n0.635369 0.179621 0.250000 Ga\n0.135369 0.320379 0.750000 Ga\n0.364631 0.820379 0.750000 Ga\n0.170299 0.678279 0.017962 Bi\n0.329701 0.178279 0.482038 Bi\n0.829701 0.321721 0.517962 Bi\n0.670299 0.821721 0.982038 Bi\n0.829701 0.321721 0.982038 Bi\n0.670299 0.821721 0.517962 Bi\n0.170299 0.678279 0.482038 Bi\n0.329701 0.178279 0.017962 Bi\n0.155744 0.939069 0.008718 O\n0.344256 0.439069 0.491282 O\n0.844256 0.060931 0.508718 O\n0.655744 0.560931 0.991282 O\n0.844256 0.060931 0.991282 O\n0.655744 0.560931 0.508718 O\n0.155744 0.939069 0.491282 O\n0.344256 0.439069 0.008718 O\n0.117267 0.901044 0.250000 O\n0.382733 0.401044 0.250000 O\n0.882733 0.098956 0.750000 O\n0.617267 0.598956 0.750000 O\n0.654537 0.579846 0.250000 O\n0.845463 0.079846 0.250000 O\n0.345463 0.420154 0.750000 O\n0.154537 0.920154 0.750000 O\n0.395417 0.720989 0.124394 O\n0.104583 0.220989 0.375606 O\n0.604583 0.279011 0.624394 O\n0.895417 0.779011 0.875606 O\n0.604583 0.279011 0.875606 O\n0.895417 0.779011 0.624394 O\n0.395417 0.720989 0.375606 O\n0.104583 0.220989 0.124394 O\n0.859209 0.797555 0.116936 O\n0.640791 0.297555 0.383064 O\n0.140791 0.202445 0.616936 O\n0.359209 0.702445 0.883064 O\n0.140791 0.202445 0.883064 O\n0.359209 0.702445 0.616936 O\n0.859209 0.797555 0.383064 O\n0.640791 0.297555 0.116936 O\n0.450534 0.045620 0.250000 O\n0.049466 0.545620 0.250000 O\n0.549466 0.954380 0.750000 O\n0.950534 0.454380 0.750000 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Ga",
"Bi",
"O"
],
"chemical_system": "Bi-Ga-O",
"density": 6.973860396390804,
"density_atomic": 0.07492007877202501,
"volume": 800.8534024980746,
"volume_molar": 8.038086529947234,
"formula_full": "Ga16 Bi8 O36",
"formula_reduced": "Ga4Bi2O9",
"formula_anonymous": "A2B4C9",
"energy": -381.74894707,
"energy_per_atom": -6.362482451166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.01694707,
"band_gap": 2.8053,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.493000Z",
"spacegroup": 62
},
{
"id": "mp-1203753",
"created_at": "2022-09-04T14:47:14.502570Z",
"structure_string": "K8 Mo4 H12 S4 O18\n1.0\n4.235843 5.033192 0.000000\n-4.235843 5.033192 0.000000\n0.000000 3.078929 18.782303\nK Mo H S O\n8 4 12 4 18\ndirect\n0.193556 0.222514 0.714957 K\n0.777486 0.806444 0.785043 K\n0.806444 0.777486 0.285043 K\n0.222514 0.193556 0.214957 K\n0.130329 0.738298 0.560386 K\n0.261702 0.869671 0.939614 K\n0.869671 0.261702 0.439614 K\n0.738298 0.130329 0.060386 K\n0.692155 0.459146 0.621017 Mo\n0.540854 0.307845 0.878983 Mo\n0.307845 0.540854 0.378983 Mo\n0.459146 0.692155 0.121017 Mo\n0.799166 0.706898 0.966015 H\n0.293102 0.200834 0.533985 H\n0.200834 0.293102 0.033985 H\n0.706898 0.799166 0.466015 H\n0.935536 0.537741 0.922878 H\n0.462259 0.064464 0.577122 H\n0.064464 0.462259 0.077122 H\n0.537741 0.935536 0.422878 H\n0.288973 0.726041 0.789501 H\n0.273959 0.711027 0.710499 H\n0.711027 0.273959 0.210499 H\n0.726041 0.288973 0.289501 H\n0.110296 0.764487 0.124304 S\n0.235513 0.889704 0.375696 S\n0.889704 0.235513 0.875696 S\n0.764487 0.110296 0.624304 S\n0.856963 0.543026 0.675357 O\n0.456974 0.143037 0.824643 O\n0.143037 0.456974 0.324643 O\n0.543026 0.856963 0.175356 O\n0.750480 0.571275 0.531877 O\n0.428725 0.249520 0.968123 O\n0.249520 0.428725 0.468123 O\n0.571275 0.750480 0.031877 O\n0.422737 0.537675 0.649961 O\n0.462325 0.577263 0.850039 O\n0.577263 0.462325 0.350039 O\n0.537675 0.422737 0.149961 O\n0.920383 0.685671 0.929713 O\n0.314329 0.079617 0.570287 O\n0.079617 0.314329 0.070287 O\n0.685671 0.920383 0.429713 O\n0.207488 0.792512 0.750000 O\n0.792512 0.207488 0.250000 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"K",
"Mo",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mo-O-S",
"density": 2.3323692270484364,
"density_atomic": 0.057437514876453925,
"volume": 800.8703039980818,
"volume_molar": 10.484681959087913,
"formula_full": "K8 Mo4 H12 S4 O18",
"formula_reduced": "K4Mo2H6S2O9",
"formula_anonymous": "A2B2C4D6E9",
"energy": -274.68122446,
"energy_per_atom": -5.971330966521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.49522446,
"band_gap": 3.3717,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.115000Z",
"spacegroup": 15
},
{
"id": "mp-695202",
"created_at": "2022-09-04T14:45:15.200179Z",
"structure_string": "Mg4 Al9 Cu1 Si9 O36\n1.0\n9.479709 0.000000 0.000000\n0.000000 9.832207 0.000000\n0.000000 4.884387 8.592596\nMg Al Cu Si O\n4 9 1 9 36\ndirect\n0.748383 0.662044 0.675641 Mg\n0.252672 0.660872 0.678265 Mg\n0.748383 0.337956 0.324359 Mg\n0.252672 0.339128 0.321735 Mg\n0.500751 0.742777 0.895160 Al\n0.253134 0.500000 0.000000 Al\n0.002461 0.358891 0.899073 Al\n0.747341 0.500000 0.500000 Al\n0.254217 0.500000 0.500000 Al\n0.751223 0.000000 0.500000 Al\n0.251727 0.000000 0.500000 Al\n0.002461 0.641109 0.100927 Al\n0.500751 0.257223 0.104840 Al\n0.014231 0.000000 0.000000 Cu\n0.002196 0.900119 0.726982 Si\n0.500996 0.374615 0.729843 Si\n0.502878 0.885231 0.383545 Si\n0.000727 0.269100 0.617182 Si\n0.000727 0.730900 0.382818 Si\n0.502878 0.114769 0.616455 Si\n0.500996 0.625385 0.270157 Si\n0.002196 0.099881 0.273018 Si\n0.749383 0.500000 0.000000 Si\n0.006347 0.818093 0.916445 O\n0.511314 0.940870 0.760432 O\n0.355854 0.655052 0.860423 O\n0.654939 0.647531 0.873239 O\n0.847521 0.470977 0.878855 O\n0.143676 0.484422 0.862489 O\n0.859040 0.861524 0.656922 O\n0.141782 0.862619 0.652502 O\n0.500717 0.294229 0.914128 O\n0.997468 0.272723 0.779428 O\n0.642607 0.854634 0.496981 O\n0.358525 0.859079 0.488204 O\n0.642299 0.486514 0.653191 O\n0.360701 0.485917 0.651873 O\n0.859919 0.648486 0.490449 O\n0.142672 0.649975 0.486815 O\n0.503611 0.248892 0.667148 O\n0.000618 0.912528 0.340827 O\n0.000618 0.087472 0.659173 O\n0.503611 0.751108 0.332852 O\n0.859919 0.351514 0.509551 O\n0.142672 0.350025 0.513185 O\n0.642299 0.513486 0.346809 O\n0.360701 0.514083 0.348127 O\n0.642607 0.145366 0.503019 O\n0.358525 0.140921 0.511796 O\n0.997468 0.727277 0.220572 O\n0.500717 0.705771 0.085872 O\n0.141782 0.137381 0.347498 O\n0.859040 0.138476 0.343078 O\n0.847521 0.529023 0.121145 O\n0.143676 0.515578 0.137511 O\n0.654939 0.352469 0.126761 O\n0.355854 0.344948 0.139577 O\n0.511314 0.059130 0.239568 O\n0.006347 0.181907 0.083555 O\n",
"nsites": 59,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Cu",
"Si",
"O"
],
"chemical_system": "Al-Cu-Mg-O-Si",
"density": 2.5551238799447193,
"density_atomic": 0.07366846139173916,
"volume": 800.8854655761276,
"volume_molar": 8.174652553114532,
"formula_full": "Mg4 Al9 Cu1 Si9 O36",
"formula_reduced": "Mg4Al9Cu(SiO4)9",
"formula_anonymous": "AB4C9D9E36",
"energy": -462.34903723,
"energy_per_atom": -7.836424359830509,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.61703723,
"band_gap": 1.9945000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.355000Z",
"spacegroup": 3
},
{
"id": "mp-780403",
"created_at": "2022-09-04T14:43:43.245394Z",
"structure_string": "Na8 Cu24 O16\n1.0\n7.458152 0.000000 0.000000\n0.000000 7.486836 0.000000\n0.000000 0.000000 14.343577\nNa Cu O\n8 24 16\ndirect\n0.818696 0.885276 0.073317 Na\n0.318696 0.614724 0.073317 Na\n0.818696 0.385276 0.426683 Na\n0.318696 0.114724 0.426683 Na\n0.681304 0.885276 0.573317 Na\n0.181304 0.614724 0.573317 Na\n0.681304 0.385276 0.926683 Na\n0.181304 0.114724 0.926683 Na\n0.865501 0.497573 0.120597 Cu\n0.365501 0.002427 0.120597 Cu\n0.096628 0.200403 0.122351 Cu\n0.596628 0.299597 0.122351 Cu\n0.108594 0.938274 0.236977 Cu\n0.608594 0.561726 0.236977 Cu\n0.608594 0.061726 0.263023 Cu\n0.108594 0.438274 0.263023 Cu\n0.096628 0.700403 0.377649 Cu\n0.596628 0.799597 0.377649 Cu\n0.865501 0.997573 0.379403 Cu\n0.365501 0.502427 0.379403 Cu\n0.634499 0.497573 0.620597 Cu\n0.134499 0.002427 0.620597 Cu\n0.903372 0.299597 0.622351 Cu\n0.403372 0.200403 0.622351 Cu\n0.391406 0.938274 0.736977 Cu\n0.891406 0.561726 0.736977 Cu\n0.391406 0.438274 0.763023 Cu\n0.891406 0.061726 0.763023 Cu\n0.903372 0.799597 0.877649 Cu\n0.403372 0.700403 0.877649 Cu\n0.634499 0.997573 0.879403 Cu\n0.134499 0.502427 0.879403 Cu\n0.103236 0.444640 0.133829 O\n0.603236 0.055360 0.133829 O\n0.121676 0.951980 0.106510 O\n0.621676 0.548020 0.106510 O\n0.621676 0.048020 0.393490 O\n0.121676 0.451980 0.393490 O\n0.103236 0.944640 0.366171 O\n0.603236 0.555360 0.366171 O\n0.396764 0.444640 0.633829 O\n0.896764 0.055360 0.633829 O\n0.378324 0.951980 0.606510 O\n0.878324 0.548020 0.606510 O\n0.378324 0.451980 0.893490 O\n0.878324 0.048020 0.893490 O\n0.396764 0.944640 0.866171 O\n0.896764 0.555360 0.866171 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Cu",
"O"
],
"chemical_system": "Cu-Na-O",
"density": 4.074059876280625,
"density_atomic": 0.05993137172422278,
"volume": 800.9160915067056,
"volume_molar": 10.048394666671713,
"formula_full": "Na8 Cu24 O16",
"formula_reduced": "NaCu3O2",
"formula_anonymous": "AB2C3",
"energy": -230.75763688,
"energy_per_atom": -4.807450768333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.76563688,
"band_gap": 0.9363,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.34e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.179000Z",
"spacegroup": 61
},
{
"id": "mp-694907",
"created_at": "2022-09-04T14:43:16.852613Z",
"structure_string": "Mg10 Al8 Fe2 Si12 O48\n1.0\n7.289095 0.000000 0.000000\n3.517212 8.193857 0.000000\n2.104261 2.471992 13.410784\nMg Al Fe Si O\n10 8 2 12 48\ndirect\n0.021567 0.974957 0.998311 Mg\n0.951173 0.771683 0.275764 Mg\n0.960264 0.252408 0.772903 Mg\n0.723815 0.351129 0.145749 Mg\n0.692105 0.891468 0.648378 Mg\n0.489966 0.467544 0.506856 Mg\n0.236081 0.097837 0.384444 Mg\n0.244774 0.587990 0.875642 Mg\n0.268215 0.364919 0.110922 Mg\n0.268636 0.852660 0.616383 Mg\n0.890348 0.653157 0.067616 Al\n0.886673 0.161358 0.563805 Al\n0.572497 0.803102 0.440338 Al\n0.581353 0.293313 0.934756 Al\n0.372450 0.406526 0.335024 Al\n0.364362 0.899623 0.842047 Al\n0.198654 0.050712 0.176276 Al\n0.111390 0.548046 0.678769 Al\n0.018684 0.481415 0.484934 Fe\n0.517276 0.954681 0.990017 Fe\n0.981300 0.386468 0.281243 Si\n0.973704 0.892076 0.784059 Si\n0.690671 0.100959 0.384969 Si\n0.692593 0.596429 0.888328 Si\n0.668672 0.030801 0.135125 Si\n0.686204 0.537479 0.636070 Si\n0.330662 0.688399 0.080256 Si\n0.323602 0.193948 0.574296 Si\n0.480658 0.703270 0.284224 Si\n0.473845 0.215876 0.771966 Si\n0.095722 0.809410 0.462748 Si\n0.101309 0.301670 0.960824 Si\n0.858005 0.497740 0.182010 O\n0.858344 0.006881 0.683049 O\n0.907557 0.387479 0.397950 O\n0.892057 0.911230 0.898493 O\n0.895875 0.931020 0.391098 O\n0.898064 0.426014 0.892470 O\n0.687957 0.674258 0.987969 O\n0.685761 0.177373 0.485466 O\n0.848610 0.000070 0.200305 O\n0.880434 0.493828 0.699408 O\n0.706086 0.854946 0.100269 O\n0.710029 0.366244 0.598219 O\n0.615366 0.758997 0.796050 O\n0.615501 0.260641 0.290326 O\n0.491071 0.529110 0.361719 O\n0.479365 0.039678 0.845271 O\n0.533334 0.008948 0.380502 O\n0.537379 0.502911 0.885909 O\n0.457370 0.477216 0.074904 O\n0.447123 0.979685 0.569446 O\n0.725460 0.157413 0.033806 O\n0.731962 0.659996 0.531258 O\n0.673011 0.730361 0.319341 O\n0.665337 0.239619 0.810192 O\n0.459372 0.643682 0.184134 O\n0.475938 0.154644 0.667667 O\n0.301987 0.272844 0.445075 O\n0.292488 0.767904 0.949127 O\n0.425491 0.116572 0.163303 O\n0.455160 0.624865 0.674819 O\n0.355318 0.744658 0.478501 O\n0.358306 0.247147 0.968120 O\n0.190603 0.428078 0.256033 O\n0.187654 0.928161 0.758952 O\n0.088347 0.503544 0.995516 O\n0.084648 0.003430 0.497163 O\n0.115073 0.654648 0.396534 O\n0.108365 0.143361 0.900968 O\n0.086731 0.709241 0.113608 O\n0.088656 0.203541 0.614298 O\n0.288168 0.883025 0.286263 O\n0.271061 0.385984 0.778123 O\n0.275131 0.913287 0.080954 O\n0.252355 0.421845 0.579897 O\n0.039481 0.230616 0.080651 O\n0.021659 0.740252 0.581105 O\n0.061059 0.189944 0.269156 O\n0.046670 0.695755 0.771562 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Mg",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Mg-O-Si",
"density": 3.4737660909242596,
"density_atomic": 0.09987891790548162,
"volume": 800.9698310478931,
"volume_molar": 6.0294413338547885,
"formula_full": "Mg10 Al8 Fe2 Si12 O48",
"formula_reduced": "Mg5Al4Fe(SiO4)6",
"formula_anonymous": "AB4C5D6E24",
"energy": -601.40218252,
"energy_per_atom": -7.5175272815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.91418252,
"band_gap": 3.12,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0082925,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.515000Z",
"spacegroup": 1
},
{
"id": "mp-4983",
"created_at": "2022-09-04T14:44:12.357146Z",
"structure_string": "Nd14 Al14 Co12\n1.0\n13.850959 0.000000 0.000000\n0.000000 13.850959 0.000000\n0.000000 0.000000 4.175154\nNd Al Co\n14 14 12\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.000000 Nd\n0.868493 0.368493 0.500000 Nd\n0.368493 0.131507 0.500000 Nd\n0.631507 0.868493 0.500000 Nd\n0.131507 0.631507 0.500000 Nd\n0.047686 0.261476 0.000000 Nd\n0.261476 0.952314 0.000000 Nd\n0.738524 0.047686 0.000000 Nd\n0.952314 0.738524 0.000000 Nd\n0.452314 0.761476 0.000000 Nd\n0.547686 0.238524 0.000000 Nd\n0.761476 0.547686 0.000000 Nd\n0.238524 0.452314 0.000000 Nd\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.714435 0.214435 0.500000 Al\n0.214435 0.285565 0.500000 Al\n0.785565 0.714435 0.500000 Al\n0.285565 0.785565 0.500000 Al\n0.138929 0.098129 0.500000 Al\n0.098129 0.861071 0.500000 Al\n0.901871 0.138929 0.500000 Al\n0.861071 0.901871 0.500000 Al\n0.361071 0.598129 0.500000 Al\n0.638929 0.401871 0.500000 Al\n0.598129 0.638929 0.500000 Al\n0.401871 0.361071 0.500000 Al\n0.573432 0.073432 0.500000 Co\n0.073432 0.426568 0.500000 Co\n0.926568 0.573432 0.500000 Co\n0.426568 0.926568 0.500000 Co\n0.335343 0.288483 0.000000 Co\n0.288483 0.664657 0.000000 Co\n0.711517 0.335343 0.000000 Co\n0.664657 0.711517 0.000000 Co\n0.164657 0.788483 0.000000 Co\n0.835343 0.211517 0.000000 Co\n0.788483 0.835343 0.000000 Co\n0.211517 0.164657 0.000000 Co\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Co"
],
"chemical_system": "Al-Co-Nd",
"density": 6.43553262600916,
"density_atomic": 0.04993761592966653,
"volume": 800.999392048212,
"volume_molar": 12.059327718971891,
"formula_full": "Nd14 Al14 Co12",
"formula_reduced": "Nd7Al7Co6",
"formula_anonymous": "A6B7C7",
"energy": -219.74730393,
"energy_per_atom": -5.4936825982499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.74730393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.090000Z",
"spacegroup": 127
},
{
"id": "mp-616173",
"created_at": "2022-09-04T14:47:01.534763Z",
"structure_string": "Ce20 Ni4 Ge8\n1.0\n11.444419 0.000000 0.000000\n0.000000 11.444419 0.000000\n0.000000 0.000000 6.115731\nCe Ni Ge\n20 4 8\ndirect\n0.579568 0.211644 0.170358 Ce\n0.288356 0.079568 0.170358 Ce\n0.579568 0.788356 0.670358 Ce\n0.420432 0.788356 0.170358 Ce\n0.920432 0.288356 0.829642 Ce\n0.211644 0.420432 0.829642 Ce\n0.079568 0.711644 0.829642 Ce\n0.211644 0.579568 0.329642 Ce\n0.000000 0.000000 0.500000 Ce\n0.711644 0.079568 0.670358 Ce\n0.500000 0.500000 0.500000 Ce\n0.711644 0.920432 0.170358 Ce\n0.288356 0.920432 0.670358 Ce\n0.079568 0.288356 0.329642 Ce\n0.788356 0.420432 0.329642 Ce\n0.788356 0.579568 0.829642 Ce\n0.420432 0.211644 0.670358 Ce\n0.500000 0.500000 0.000000 Ce\n0.920432 0.711644 0.329642 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.929547 Ni\n0.000000 0.500000 0.570453 Ni\n0.500000 0.000000 0.429547 Ni\n0.000000 0.500000 0.070453 Ni\n0.163112 0.836888 0.250000 Ge\n0.163112 0.163112 0.750000 Ge\n0.336888 0.663112 0.750000 Ge\n0.336888 0.336888 0.250000 Ge\n0.663112 0.336888 0.750000 Ge\n0.836888 0.836888 0.750000 Ge\n0.836888 0.163112 0.250000 Ge\n0.663112 0.663112 0.250000 Ge\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ce",
"Ni",
"Ge"
],
"chemical_system": "Ce-Ge-Ni",
"density": 7.500797225593467,
"density_atomic": 0.039949753520666806,
"volume": 801.0061935287225,
"volume_molar": 15.074287647068024,
"formula_full": "Ce20 Ni4 Ge8",
"formula_reduced": "Ce5NiGe2",
"formula_anonymous": "AB2C5",
"energy": -192.49972721,
"energy_per_atom": -6.0156164753125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.49972721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8144668,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.912000Z",
"spacegroup": 130
}
]
}