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=nsites&page=10251",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=10249",
"results": [
{
"id": "mp-559135",
"created_at": "2022-09-04T14:40:14.882810Z",
"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n8.365606 0.000000 0.000000\n0.000000 5.563106 0.000000\n0.000000 2.009381 11.043001\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.427550 0.123380 0.138711 Na\n0.072450 0.123380 0.638711 Na\n0.927550 0.876620 0.361289 Na\n0.572450 0.876620 0.861289 Na\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.447677 0.235785 0.682476 H\n0.776143 0.238689 0.484423 H\n0.863465 0.227520 0.155210 H\n0.723857 0.238689 0.984423 H\n0.363465 0.772480 0.344790 H\n0.698195 0.330473 0.359426 H\n0.552323 0.764215 0.317524 H\n0.947677 0.764215 0.817524 H\n0.223857 0.761311 0.515577 H\n0.052323 0.235785 0.182476 H\n0.801805 0.330473 0.859426 H\n0.198195 0.669527 0.140574 H\n0.301805 0.669527 0.640574 H\n0.276143 0.761311 0.015577 H\n0.636535 0.227520 0.655210 H\n0.136535 0.772480 0.844790 H\n0.209269 0.376244 0.364284 S\n0.790731 0.623756 0.635716 S\n0.290731 0.376244 0.864284 S\n0.709269 0.623756 0.135716 S\n0.421866 0.218825 0.921208 O\n0.177378 0.639223 0.372670 O\n0.463968 0.870440 0.338287 O\n0.921866 0.781175 0.578792 O\n0.963968 0.129560 0.161713 O\n0.221216 0.361507 0.231601 O\n0.778784 0.638493 0.768399 O\n0.677378 0.360777 0.127330 O\n0.822622 0.360777 0.627330 O\n0.721216 0.638493 0.268399 O\n0.036032 0.870440 0.838287 O\n0.322622 0.639223 0.872670 O\n0.578134 0.781175 0.078792 O\n0.078134 0.218825 0.421208 O\n0.864210 0.695412 0.074935 O\n0.536032 0.129560 0.661713 O\n0.710636 0.180729 0.421846 O\n0.278784 0.361507 0.731601 O\n0.210636 0.819271 0.078154 O\n0.289364 0.819271 0.578154 O\n0.635790 0.695412 0.574935 O\n0.364210 0.304588 0.425065 O\n0.135790 0.304588 0.925065 O\n0.789364 0.180729 0.921846 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.161401880609693,
"density_atomic": 0.09728998831540557,
"volume": 513.9274951694351,
"volume_molar": 6.189887432689117,
"formula_full": "Na4 Mg2 H16 S4 O24",
"formula_reduced": "Na2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -288.99651898,
"energy_per_atom": -5.779930379600001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.50851898,
"band_gap": 5.2316,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.795000Z",
"spacegroup": 14
},
{
"id": "mp-560849",
"created_at": "2022-09-04T14:40:11.349995Z",
"structure_string": "Fe2 H28 C8 N2 O2 F8\n1.0\n-7.031183 0.000000 0.000000\n2.508674 7.948344 0.000000\n-1.120178 -3.659153 -8.378577\nFe H C N O F\n2 28 8 2 2 8\ndirect\n0.823498 0.005668 0.124887 Fe\n0.176502 0.994332 0.875113 Fe\n0.269430 0.499499 0.349454 H\n0.407914 0.676819 0.119573 H\n0.465956 0.707112 0.377136 H\n0.203641 0.472736 0.083201 H\n0.888401 0.663758 0.255503 H\n0.732489 0.292556 0.478882 H\n0.212052 0.958774 0.492279 H\n0.545576 0.838011 0.879898 H\n0.936011 0.676808 0.448101 H\n0.063989 0.323192 0.551899 H\n0.111599 0.336242 0.744497 H\n0.454424 0.161989 0.120102 H\n0.730570 0.500501 0.650546 H\n0.935928 0.470986 0.272780 H\n0.796359 0.527264 0.916799 H\n0.766134 0.811984 0.827091 H\n0.832256 0.330964 0.936118 H\n0.142779 0.938665 0.302020 H\n0.787948 0.041226 0.507721 H\n0.534044 0.292888 0.622864 H\n0.064072 0.529014 0.727220 H\n0.857221 0.061335 0.697980 H\n0.592086 0.323181 0.880427 H\n0.267511 0.707444 0.521118 H\n0.604270 0.043379 0.662573 H\n0.233866 0.188016 0.172909 H\n0.167744 0.669036 0.063882 H\n0.395730 0.956621 0.337427 H\n0.692785 0.350648 0.605216 C\n0.246258 0.622835 0.128184 C\n0.238560 0.904127 0.363274 C\n0.029454 0.379090 0.679616 C\n0.761440 0.095873 0.636726 C\n0.753742 0.377165 0.871816 C\n0.307215 0.649352 0.394784 C\n0.970546 0.620910 0.320384 C\n0.190070 0.698645 0.301431 N\n0.809930 0.301355 0.698569 N\n0.335399 0.181438 0.086209 O\n0.664601 0.818562 0.913791 O\n0.025034 0.862244 0.018852 F\n0.292642 0.139444 0.759088 F\n0.972927 0.818787 0.716299 F\n0.707358 0.860556 0.240912 F\n0.358867 0.847290 0.809522 F\n0.027073 0.181213 0.283701 F\n0.974966 0.137756 0.981148 F\n0.641133 0.152710 0.190478 F\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Fe",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Fe-H-N-O",
"density": 1.5887267819962962,
"density_atomic": 0.10678117189350893,
"volume": 468.24734279807456,
"volume_molar": 5.639702817651955,
"formula_full": "Fe2 H28 C8 N2 O2 F8",
"formula_reduced": "FeH14C4NOF4",
"formula_anonymous": "ABCD4E4F14",
"energy": -270.3371627,
"energy_per_atom": -5.406743254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.0331627,
"band_gap": 3.8012,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9978226,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.073000Z",
"spacegroup": 2
},
{
"id": "mp-685365",
"created_at": "2022-09-04T14:39:59.037645Z",
"structure_string": "Ti7 Fe13 O30\n1.0\n-5.152203 0.000000 0.000000\n2.575164 4.911355 0.000000\n-0.005805 -1.992377 -21.183681\nTi Fe O\n7 13 30\ndirect\n0.197022 0.420166 0.030281 Ti\n0.881759 0.799279 0.128958 Ti\n0.013341 0.008752 0.428777 Ti\n0.317116 0.613449 0.331036 Ti\n0.403022 0.816138 0.626358 Ti\n0.693249 0.392855 0.671655 Ti\n0.095394 0.191554 0.871218 Ti\n0.493234 0.001174 0.072595 Fe\n0.597568 0.195103 0.231048 Fe\n0.889728 0.790144 0.270796 Fe\n0.177454 0.378937 0.172908 Fe\n0.297325 0.581112 0.470545 Fe\n0.607405 0.200805 0.371839 Fe\n0.704560 0.403527 0.524265 Fe\n0.806928 0.618327 0.830987 Fe\n0.993198 0.994795 0.566724 Fe\n0.106952 0.209652 0.729307 Fe\n0.400755 0.798951 0.773949 Fe\n0.505770 0.003949 0.931380 Fe\n0.797425 0.579098 0.969016 Fe\n0.216254 0.179967 0.084817 O\n0.756461 0.090491 0.149229 O\n0.796915 0.244746 0.007104 O\n0.623479 0.560326 0.183797 O\n0.657702 0.683994 0.052644 O\n0.629197 0.949908 0.291097 O\n0.138516 0.628626 0.110715 O\n0.125919 0.887590 0.352115 O\n0.150694 0.028248 0.207583 O\n0.058856 0.372410 0.386549 O\n0.072904 0.516122 0.253604 O\n0.034488 0.778828 0.487992 O\n0.550663 0.453707 0.308637 O\n0.546306 0.713795 0.557325 O\n0.598926 0.840333 0.412069 O\n0.420866 0.145570 0.593347 O\n0.433487 0.287743 0.449717 O\n0.445328 0.564557 0.686743 O\n0.979333 0.239326 0.511539 O\n0.926424 0.494005 0.746534 O\n0.982828 0.633278 0.616485 O\n0.854260 0.966351 0.789303 O\n0.848893 0.104404 0.650961 O\n0.839950 0.351841 0.884335 O\n0.379908 0.058199 0.709268 O\n0.329184 0.297856 0.948589 O\n0.364867 0.425436 0.814064 O\n0.244299 0.760032 0.988912 O\n0.247027 0.900436 0.853956 O\n0.766865 0.844111 0.907326 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.773821334951506,
"density_atomic": 0.09327693854038448,
"volume": 536.0381760208862,
"volume_molar": 6.456194697462868,
"formula_full": "Ti7 Fe13 O30",
"formula_reduced": "Ti7Fe13O30",
"formula_anonymous": "A7B13C30",
"energy": -431.46498255,
"energy_per_atom": -8.629299651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.52698255,
"band_gap": 0.6774000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.829000Z",
"spacegroup": 1
},
{
"id": "mp-768935",
"created_at": "2022-09-04T14:39:48.565915Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n8.198073 0.000000 0.000000\n-1.900035 7.992775 0.000000\n-2.801314 -3.547496 8.463636\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.551910 0.796267 0.092010 Li\n0.776692 0.258910 0.255655 Li\n0.004894 0.015827 0.252649 Li\n0.251016 0.733036 0.252890 Li\n0.489609 0.513121 0.258460 Li\n0.995106 0.984173 0.747351 Li\n0.223308 0.741090 0.744345 Li\n0.510391 0.486879 0.741540 Li\n0.748984 0.266964 0.747110 Li\n0.448090 0.203733 0.907990 Li\n0.444324 0.194010 0.339376 Mn\n0.935094 0.687844 0.342098 Mn\n0.555676 0.805990 0.660624 Mn\n0.064906 0.312156 0.657902 Mn\n0.690009 0.942783 0.416763 P\n0.199200 0.448067 0.416329 P\n0.800800 0.551933 0.583671 P\n0.309991 0.057217 0.583237 P\n0.253742 0.007751 0.039675 C\n0.747522 0.494606 0.044306 C\n0.746258 0.992249 0.960325 C\n0.252478 0.505394 0.955694 C\n0.883700 0.636607 0.088799 O\n0.396762 0.143646 0.075544 O\n0.850827 0.097342 0.101593 O\n0.223500 0.981585 0.161907 O\n0.354687 0.606432 0.103948 O\n0.703213 0.447435 0.151748 O\n0.780609 0.851049 0.310831 O\n0.308379 0.363320 0.327059 O\n0.112884 0.550088 0.324331 O\n0.600194 0.042603 0.316960 O\n0.173676 0.928093 0.415566 O\n0.054098 0.299306 0.429247 O\n0.541429 0.796578 0.429094 O\n0.670502 0.417697 0.410676 O\n0.826324 0.071907 0.584434 O\n0.945902 0.700694 0.570753 O\n0.458571 0.203422 0.570906 O\n0.329498 0.582303 0.589324 O\n0.887116 0.449912 0.675669 O\n0.219391 0.148951 0.689169 O\n0.399806 0.957397 0.683040 O\n0.691621 0.636680 0.672941 O\n0.776500 0.018415 0.838093 O\n0.149173 0.902658 0.898407 O\n0.296787 0.552565 0.848252 O\n0.645313 0.393568 0.896052 O\n0.603238 0.856354 0.924456 O\n0.116300 0.363393 0.911201 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.721989195016491,
"density_atomic": 0.09015787323079509,
"volume": 554.582735908211,
"volume_molar": 6.679550597410306,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.32755453,
"energy_per_atom": -7.426551090599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -345.41955453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0012443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.957000Z",
"spacegroup": 2
},
{
"id": "mp-703273",
"created_at": "2022-09-04T14:39:48.124110Z",
"structure_string": "K5 Ba5 Li5 Zn5 F30\n1.0\n23.854151 -2.900869 0.000000\n23.854151 2.900869 0.000000\n23.501380 0.000000 5.012054\nK Ba Li Zn F\n5 5 5 5 30\ndirect\n0.298324 0.298324 0.298324 K\n0.599491 0.599491 0.599491 K\n0.199390 0.199390 0.199390 K\n0.100224 0.100224 0.100224 K\n0.700171 0.700171 0.700171 K\n0.001154 0.001154 0.001154 Ba\n0.899893 0.899893 0.899893 Ba\n0.501649 0.501649 0.501649 Ba\n0.801150 0.801150 0.801150 Ba\n0.400096 0.400096 0.400096 Ba\n0.250606 0.250606 0.250606 Li\n0.849667 0.849667 0.849667 Li\n0.151438 0.151438 0.151438 Li\n0.750253 0.750253 0.750253 Li\n0.349963 0.349963 0.349963 Li\n0.650327 0.650327 0.650327 Zn\n0.949018 0.949018 0.949018 Zn\n0.449487 0.449487 0.449487 Zn\n0.550269 0.550269 0.550269 Zn\n0.050077 0.050077 0.050077 Zn\n0.999778 0.500209 0.500209 F\n0.806209 0.290688 0.806209 F\n0.500209 0.500209 0.999778 F\n0.806209 0.806209 0.290688 F\n0.290688 0.806209 0.806209 F\n0.500209 0.999778 0.500209 F\n0.606339 0.096181 0.096181 F\n0.399942 0.900234 0.399942 F\n0.096181 0.096181 0.606339 F\n0.399942 0.399942 0.900234 F\n0.900234 0.399942 0.399942 F\n0.096181 0.606339 0.096181 F\n0.200990 0.699568 0.699568 F\n0.995197 0.506275 0.995197 F\n0.699568 0.699568 0.200990 F\n0.995197 0.995197 0.506275 F\n0.699568 0.200990 0.699568 F\n0.506275 0.995197 0.995197 F\n0.599124 0.101083 0.599124 F\n0.793341 0.303911 0.303911 F\n0.303911 0.303911 0.793341 F\n0.599124 0.599124 0.101083 F\n0.101083 0.599124 0.599124 F\n0.303911 0.793341 0.303911 F\n0.400905 0.899566 0.899566 F\n0.200036 0.700078 0.200036 F\n0.200036 0.200036 0.700078 F\n0.899566 0.899566 0.400905 F\n0.700078 0.200036 0.200036 F\n0.899566 0.400905 0.899566 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Ba",
"Li",
"Zn",
"F"
],
"chemical_system": "Ba-F-K-Li-Zn",
"density": 4.342177011880633,
"density_atomic": 0.07208288930134932,
"volume": 693.6458913428163,
"volume_molar": 8.35446639052421,
"formula_full": "K5 Ba5 Li5 Zn5 F30",
"formula_reduced": "KBaLiZnF6",
"formula_anonymous": "ABCDE6",
"energy": -252.39383005,
"energy_per_atom": -5.047876601,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.53383005,
"band_gap": 4.4943,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.46e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.656000Z",
"spacegroup": 160
},
{
"id": "mp-771772",
"created_at": "2022-09-04T14:39:41.510441Z",
"structure_string": "Lu8 B12 O30\n1.0\n2.186632 5.781424 0.000000\n-2.186632 5.781424 0.000000\n0.000000 2.023537 18.566804\nLu B O\n8 12 30\ndirect\n0.657217 0.068166 0.301766 Lu\n0.669040 0.062879 0.099700 Lu\n0.068166 0.657217 0.801766 Lu\n0.062879 0.669040 0.599700 Lu\n0.937121 0.330960 0.400300 Lu\n0.931834 0.342783 0.198234 Lu\n0.330960 0.937121 0.900300 Lu\n0.342783 0.931834 0.698234 Lu\n0.197417 0.608983 0.412940 B\n0.203716 0.658573 0.194128 B\n0.641897 0.020800 0.474562 B\n0.608983 0.197417 0.912940 B\n0.658573 0.203716 0.694128 B\n0.020800 0.641897 0.974562 B\n0.979200 0.358103 0.025438 B\n0.341427 0.796284 0.305872 B\n0.391017 0.802583 0.087060 B\n0.358103 0.979200 0.525438 B\n0.796284 0.341427 0.805872 B\n0.802583 0.391017 0.587060 B\n0.157021 0.812610 0.121055 O\n0.545659 0.286977 0.428704 O\n0.534637 0.333185 0.196685 O\n0.996794 0.749509 0.480742 O\n0.812610 0.157021 0.621055 O\n0.286977 0.545659 0.928704 O\n0.071444 0.564548 0.361297 O\n0.333185 0.534637 0.696685 O\n0.749509 0.996794 0.980742 O\n0.947977 0.684148 0.204154 O\n0.091293 0.492792 0.049942 O\n0.507208 0.908707 0.450058 O\n0.564548 0.071444 0.861297 O\n0.684148 0.947977 0.704154 O\n0.315852 0.052023 0.295846 O\n0.435452 0.928556 0.138703 O\n0.492792 0.091293 0.549942 O\n0.908707 0.507208 0.950058 O\n0.052023 0.315852 0.795846 O\n0.250491 0.003206 0.019258 O\n0.666815 0.465363 0.303315 O\n0.928556 0.435452 0.638703 O\n0.713023 0.454341 0.071296 O\n0.187390 0.842979 0.378945 O\n0.129785 0.870215 0.250000 O\n0.003206 0.250491 0.519258 O\n0.465363 0.666815 0.803315 O\n0.454341 0.713023 0.571296 O\n0.842979 0.187390 0.878945 O\n0.870215 0.129785 0.750000 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Lu",
"B",
"O"
],
"chemical_system": "B-Lu-O",
"density": 7.10801986582839,
"density_atomic": 0.10651047841869055,
"volume": 469.4373806439119,
"volume_molar": 5.654035968486674,
"formula_full": "Lu8 B12 O30",
"formula_reduced": "Lu4(B2O5)3",
"formula_anonymous": "A4B6C15",
"energy": -433.87675618,
"energy_per_atom": -8.6775351236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -413.26675618,
"band_gap": 5.5478000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.776000Z",
"spacegroup": 15
},
{
"id": "mp-632815",
"created_at": "2022-09-04T14:39:43.300127Z",
"structure_string": "Li20 Ge2 P4 O24\n1.0\n6.836824 0.000000 0.000000\n0.030666 7.145952 0.000000\n0.027578 0.019524 10.526936\nLi Ge P O\n20 2 4 24\ndirect\n0.016129 0.454362 0.936237 Li\n0.210132 0.357461 0.430173 Li\n0.508943 0.075382 0.561422 Li\n0.521732 0.966532 0.063634 Li\n0.721979 0.741132 0.178917 Li\n0.482673 0.437104 0.247638 Li\n0.862147 0.107747 0.763727 Li\n0.952670 0.080707 0.242008 Li\n0.221682 0.764039 0.332320 Li\n0.553530 0.478846 0.740222 Li\n0.749993 0.708675 0.426117 Li\n0.230107 0.749497 0.826466 Li\n0.743755 0.234868 0.013130 Li\n0.220479 0.802096 0.074761 Li\n0.224129 0.263244 0.686726 Li\n0.819950 0.753159 0.928634 Li\n0.236939 0.183416 0.064701 Li\n0.743165 0.350380 0.435178 Li\n0.296244 0.777880 0.575180 Li\n0.730261 0.788424 0.667884 Li\n0.984280 0.493791 0.197546 Ge\n0.479360 0.014535 0.820897 Ge\n0.986144 0.027211 0.501522 P\n0.483602 0.507628 0.994473 P\n0.974483 0.523520 0.672165 P\n0.481818 0.020371 0.313025 P\n0.991735 0.850569 0.416907 O\n0.975437 0.202291 0.413439 O\n0.673836 0.503690 0.912776 O\n0.298978 0.516153 0.911158 O\n0.483678 0.323942 0.076027 O\n0.488240 0.682372 0.083708 O\n0.800088 0.020559 0.588079 O\n0.171874 0.037817 0.585438 O\n0.968151 0.688522 0.086916 O\n0.982373 0.285669 0.102426 O\n0.781909 0.535012 0.590528 O\n0.165643 0.517394 0.591146 O\n0.482247 0.210435 0.386861 O\n0.476243 0.856066 0.413221 O\n0.704131 0.007074 0.910077 O\n0.284539 0.986369 0.932844 O\n0.977291 0.346471 0.758325 O\n0.971090 0.701224 0.758954 O\n0.204898 0.513266 0.282321 O\n0.763390 0.523927 0.289748 O\n0.468345 0.808164 0.722685 O\n0.485665 0.214288 0.722913 O\n0.299185 0.999448 0.224075 O\n0.667310 0.000173 0.227930 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Li",
"Ge",
"P",
"O"
],
"chemical_system": "Ge-Li-O-P",
"density": 2.557096924757111,
"density_atomic": 0.09721953220738346,
"volume": 514.2999443089553,
"volume_molar": 6.194373314977381,
"formula_full": "Li20 Ge2 P4 O24",
"formula_reduced": "Li10Ge(PO6)2",
"formula_anonymous": "AB2C10D12",
"energy": -314.38630054,
"energy_per_atom": -6.287726010799999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.89830054,
"band_gap": 4.4932,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.402000Z",
"spacegroup": 1
},
{
"id": "mp-707373",
"created_at": "2022-09-04T14:39:48.861691Z",
"structure_string": "Mg2 H24 Cl4 O20\n1.0\n7.468370 0.000000 0.000000\n0.000000 7.468370 0.000000\n0.000000 0.000000 10.169115\nMg H Cl O\n2 24 4 20\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.608213 0.260526 H\n0.500000 0.391787 0.260526 H\n0.108213 0.000000 0.760526 H\n0.891787 0.000000 0.760526 H\n0.000000 0.891787 0.239474 H\n0.000000 0.108213 0.239474 H\n0.391787 0.500000 0.739474 H\n0.608213 0.500000 0.739474 H\n0.193561 0.305047 0.055231 H\n0.806439 0.305047 0.055231 H\n0.193561 0.694953 0.055231 H\n0.806439 0.694953 0.055231 H\n0.805047 0.693561 0.555231 H\n0.194953 0.693561 0.555231 H\n0.805047 0.306439 0.555231 H\n0.194953 0.306439 0.555231 H\n0.306439 0.194953 0.444769 H\n0.693561 0.194953 0.444769 H\n0.306439 0.805047 0.444769 H\n0.693561 0.805047 0.444769 H\n0.694953 0.806439 0.944769 H\n0.305047 0.806439 0.944769 H\n0.694953 0.193561 0.944769 H\n0.305047 0.193561 0.944769 H\n0.000000 0.500000 0.740639 Cl\n0.000000 0.500000 0.240639 Cl\n0.500000 0.000000 0.759361 Cl\n0.500000 0.000000 0.259361 Cl\n0.173742 0.500000 0.649656 O\n0.826258 0.500000 0.649656 O\n0.000000 0.673742 0.149656 O\n0.000000 0.326258 0.149656 O\n0.326258 0.000000 0.850344 O\n0.673742 0.000000 0.850344 O\n0.500000 0.826258 0.350344 O\n0.500000 0.173742 0.350344 O\n0.500000 0.500000 0.205698 O\n0.000000 0.000000 0.705698 O\n0.000000 0.000000 0.294302 O\n0.500000 0.500000 0.794302 O\n0.303285 0.303285 0.000000 O\n0.696715 0.303285 0.000000 O\n0.303285 0.696715 0.000000 O\n0.696715 0.696715 0.000000 O\n0.803285 0.803285 0.500000 O\n0.196715 0.803285 0.500000 O\n0.803285 0.196715 0.500000 O\n0.196715 0.196715 0.500000 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Mg",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-Mg-O",
"density": 1.5651057847647538,
"density_atomic": 0.0881526138263004,
"volume": 567.1981558995187,
"volume_molar": 6.831494267278653,
"formula_full": "Mg2 H24 Cl4 O20",
"formula_reduced": "MgH12(ClO5)2",
"formula_anonymous": "AB2C10D12",
"energy": -251.78649349,
"energy_per_atom": -5.0357298698,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.04649349,
"band_gap": 3.202,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009797,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.802000Z",
"spacegroup": 137
},
{
"id": "mp-757488",
"created_at": "2022-09-04T14:39:42.902979Z",
"structure_string": "Ti9 Fe11 O30\n1.0\n7.605866 0.000000 0.000000\n3.494973 8.201327 0.000000\n2.812297 0.362334 8.742265\nTi Fe O\n9 11 30\ndirect\n0.342457 0.259716 0.774355 Ti\n0.739445 0.054381 0.171993 Ti\n0.860638 0.146586 0.422612 Ti\n0.459660 0.341348 0.028193 Ti\n0.058892 0.541340 0.624323 Ti\n0.538383 0.658762 0.976637 Ti\n0.665455 0.738152 0.227902 Ti\n0.135018 0.858173 0.570929 Ti\n0.262773 0.942989 0.827262 Ti\n0.835575 0.259707 0.778387 Fe\n0.236190 0.057405 0.177483 Fe\n0.358286 0.142653 0.425141 Fe\n0.559199 0.547303 0.623707 Fe\n0.940350 0.459349 0.373828 Fe\n0.037317 0.657286 0.975178 Fe\n0.962286 0.340788 0.028967 Fe\n0.435697 0.459792 0.377290 Fe\n0.637941 0.860010 0.573369 Fe\n0.159435 0.742097 0.223313 Fe\n0.762210 0.937466 0.822976 Fe\n0.018956 0.023529 0.764429 O\n0.214828 0.112508 0.951434 O\n0.390015 0.086407 0.653901 O\n0.168239 0.027360 0.426344 O\n0.579702 0.191272 0.834340 O\n0.229675 0.407122 0.961218 O\n0.627629 0.208345 0.361770 O\n0.029167 0.365691 0.770458 O\n0.437161 0.170167 0.170939 O\n0.812157 0.307488 0.562906 O\n0.596655 0.481707 0.851141 O\n0.986621 0.278901 0.254852 O\n0.765061 0.227258 0.021380 O\n0.359055 0.430669 0.635414 O\n0.182421 0.393538 0.441732 O\n0.823128 0.616479 0.565943 O\n0.237148 0.773533 0.966915 O\n0.631197 0.569320 0.371217 O\n0.015764 0.712767 0.748881 O\n0.410757 0.514261 0.145291 O\n0.184564 0.689378 0.452318 O\n0.562504 0.830878 0.830323 O\n0.959838 0.633283 0.219724 O\n0.772671 0.583476 0.036448 O\n0.367895 0.790805 0.639464 O\n0.431604 0.808267 0.158833 O\n0.841887 0.972291 0.569024 O\n0.614786 0.912052 0.344864 O\n0.786113 0.889486 0.050140 O\n0.975595 0.986461 0.234509 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.643922445275945,
"density_atomic": 0.0916881562070177,
"volume": 545.3267037795778,
"volume_molar": 6.568068340694882,
"formula_full": "Ti9 Fe11 O30",
"formula_reduced": "Ti9Fe11O30",
"formula_anonymous": "A9B11C30",
"energy": -424.02556894,
"energy_per_atom": -8.480511378800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.59956894,
"band_gap": 0.8324000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7973731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.989000Z",
"spacegroup": 1
},
{
"id": "mp-695582",
"created_at": "2022-09-04T14:39:42.319584Z",
"structure_string": "Na3 Sr4 La3 Ti10 O30\n1.0\n5.543608 0.000000 0.000000\n-0.042335 5.548668 0.000000\n-2.744953 -2.770009 19.518839\nNa Sr La Ti O\n3 4 3 10 30\ndirect\n0.148807 0.643039 0.300116 Na\n0.746087 0.246392 0.499043 Na\n0.347180 0.849637 0.698492 Na\n0.048913 0.550924 0.100532 Sr\n0.549590 0.049891 0.098930 Sr\n0.448247 0.952603 0.897321 Sr\n0.949346 0.453104 0.898900 Sr\n0.649213 0.140597 0.299660 La\n0.246039 0.745576 0.498539 La\n0.846215 0.350114 0.697271 La\n0.097359 0.095208 0.200482 Ti\n0.696730 0.690178 0.399207 Ti\n0.599793 0.595990 0.201064 Ti\n0.295314 0.297169 0.597662 Ti\n0.197086 0.191316 0.399718 Ti\n0.793611 0.796792 0.598083 Ti\n0.393360 0.402032 0.796277 Ti\n0.998733 0.002401 0.998285 Ti\n0.897725 0.906011 0.796180 Ti\n0.499186 0.503186 0.998485 Ti\n0.752990 0.251654 0.000340 O\n0.527807 0.529518 0.101488 O\n0.110680 0.122895 0.301657 O\n0.848192 0.349443 0.202470 O\n0.755575 0.755360 0.009122 O\n0.843400 0.852455 0.190698 O\n0.704038 0.719261 0.500277 O\n0.447585 0.950712 0.401452 O\n0.454352 0.436399 0.384709 O\n0.367408 0.352261 0.214281 O\n0.359061 0.860164 0.202811 O\n0.075374 0.075702 0.101364 O\n0.309692 0.318429 0.699026 O\n0.147896 0.646099 0.798138 O\n0.045930 0.547901 0.600162 O\n0.961441 0.961426 0.416212 O\n0.052635 0.035002 0.583782 O\n0.957317 0.461052 0.401283 O\n0.683282 0.696823 0.301503 O\n0.925866 0.928145 0.899409 O\n0.654319 0.152121 0.798065 O\n0.560149 0.559100 0.615360 O\n0.655699 0.632547 0.786138 O\n0.555374 0.057312 0.599993 O\n0.284647 0.301612 0.500427 O\n0.152192 0.160025 0.809935 O\n0.249184 0.244019 0.991088 O\n0.882771 0.892719 0.699003 O\n0.473374 0.474601 0.899383 O\n0.250031 0.748882 0.000124 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Sr",
"La",
"Ti",
"O"
],
"chemical_system": "La-Na-O-Sr-Ti",
"density": 4.9640278680418115,
"density_atomic": 0.08327885966107387,
"volume": 600.3924669896861,
"volume_molar": 7.231295894911087,
"formula_full": "Na3 Sr4 La3 Ti10 O30",
"formula_reduced": "Na3Sr4La3Ti10O30",
"formula_anonymous": "A3B3C4D10E30",
"energy": -426.9473987900001,
"energy_per_atom": -8.538947975800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.33739879000007,
"band_gap": 1.9424,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.787000Z",
"spacegroup": 1
},
{
"id": "mp-720723",
"created_at": "2022-09-04T14:39:43.247354Z",
"structure_string": "K2 Al4 Ni2 P6 H8 O28\n1.0\n5.104135 6.593688 0.000000\n-5.104135 6.593688 0.000000\n0.000000 2.706768 8.346091\nK Al Ni P H O\n2 4 2 6 8 28\ndirect\n0.134775 0.865225 0.250000 K\n0.865225 0.134775 0.750000 K\n0.594941 0.749361 0.926841 Al\n0.250639 0.405059 0.573159 Al\n0.405059 0.250639 0.073159 Al\n0.749361 0.594941 0.426841 Al\n0.226093 0.773907 0.750000 Ni\n0.773907 0.226093 0.250000 Ni\n0.331955 0.081730 0.826405 P\n0.918270 0.668045 0.673595 P\n0.668045 0.918270 0.173595 P\n0.081730 0.331955 0.326405 P\n0.498098 0.501902 0.750000 P\n0.501902 0.498098 0.250000 P\n0.427152 0.871582 0.458596 H\n0.128418 0.572848 0.041404 H\n0.572848 0.128418 0.541404 H\n0.871582 0.427152 0.958596 H\n0.281344 0.020417 0.520331 H\n0.979583 0.718656 0.979669 H\n0.718656 0.979583 0.479669 H\n0.020417 0.281344 0.020331 H\n0.003194 0.808041 0.679322 O\n0.191959 0.996806 0.820678 O\n0.996806 0.191959 0.320678 O\n0.808041 0.003194 0.179322 O\n0.309323 0.899335 0.516474 O\n0.100665 0.690677 0.983526 O\n0.690677 0.100665 0.483526 O\n0.899335 0.309323 0.016474 O\n0.473196 0.670934 0.806785 O\n0.329066 0.526804 0.693215 O\n0.526804 0.329066 0.193215 O\n0.670934 0.473196 0.306785 O\n0.524406 0.348907 0.887081 O\n0.651093 0.475594 0.612919 O\n0.475594 0.651093 0.112919 O\n0.348907 0.524406 0.387081 O\n0.789602 0.625966 0.833766 O\n0.374034 0.210398 0.666234 O\n0.210398 0.374034 0.166234 O\n0.625966 0.789602 0.333766 O\n0.727463 0.824832 0.030698 O\n0.175168 0.272537 0.469302 O\n0.272537 0.175168 0.969302 O\n0.824832 0.727463 0.530698 O\n0.503527 0.959574 0.841051 O\n0.040426 0.496473 0.658949 O\n0.496473 0.040426 0.158949 O\n0.959574 0.503527 0.341051 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"K",
"Al",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "Al-H-K-Ni-O-P",
"density": 2.7944767989088213,
"density_atomic": 0.08900334871087053,
"volume": 561.7766154218104,
"volume_molar": 6.766195707493058,
"formula_full": "K2 Al4 Ni2 P6 H8 O28",
"formula_reduced": "KAl2NiP3(H2O7)2",
"formula_anonymous": "ABC2D3E4F14",
"energy": -349.81490863,
"energy_per_atom": -6.9962981725999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.49690863,
"band_gap": 4.3218,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.624000Z",
"spacegroup": 15
},
{
"id": "mp-1212431",
"created_at": "2022-09-04T14:39:41.433941Z",
"structure_string": "K6 Al6 Si6 W8 O24\n1.0\n9.454405 0.000000 0.000000\n0.116060 9.555158 0.000000\n0.133329 0.042851 9.617239\nK Al Si W O\n6 6 6 8 24\ndirect\n0.195350 0.591555 0.875362 K\n0.641543 0.983168 0.342716 K\n0.149384 0.188816 0.481889 K\n0.223843 0.622084 0.402773 K\n0.717487 0.599491 0.898268 K\n0.767331 0.177900 0.846478 K\n0.718317 0.861578 0.657420 Al\n0.466098 0.360740 0.905650 Al\n0.471917 0.365159 0.403269 Al\n0.961977 0.618288 0.151119 Al\n0.977301 0.115074 0.150553 Al\n0.214185 0.858902 0.649144 Al\n0.471894 0.610051 0.650350 Si\n0.222006 0.370967 0.159867 Si\n0.469887 0.113275 0.644790 Si\n0.721173 0.362189 0.151189 Si\n0.964531 0.866403 0.905196 Si\n0.972448 0.876726 0.405343 Si\n0.834466 0.580497 0.432463 W\n0.322354 0.057053 0.197045 W\n0.956064 0.450600 0.678128 W\n0.109364 0.225519 0.836300 W\n0.349844 0.017955 0.902475 W\n0.630165 0.911820 0.004049 W\n0.374966 0.766116 0.104603 W\n0.786178 0.267026 0.484531 W\n0.325516 0.708023 0.648112 O\n0.619769 0.364760 0.012495 O\n0.629035 0.333978 0.298517 O\n0.611878 0.711200 0.656995 O\n0.803625 0.515221 0.161713 O\n0.959628 0.732724 0.304165 O\n0.836145 0.870021 0.512459 O\n0.328359 0.010056 0.667217 O\n0.319504 0.380713 0.299391 O\n0.804854 0.877646 0.825186 O\n0.122200 0.876033 0.489865 O\n0.474069 0.515793 0.508210 O\n0.468851 0.505685 0.788889 O\n0.961032 0.722458 0.999633 O\n0.448265 0.211702 0.509013 O\n0.468565 0.201478 0.796313 O\n0.960601 0.014320 0.305200 O\n0.973346 0.008040 0.999975 O\n0.610666 0.014348 0.633785 O\n0.090222 0.851303 0.787815 O\n0.835525 0.234174 0.134961 O\n0.316711 0.373925 0.016010 O\n0.138858 0.216003 0.180418 O\n0.109303 0.502840 0.157595 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Al",
"Si",
"W",
"O"
],
"chemical_system": "Al-K-O-Si-W",
"density": 4.624744162332243,
"density_atomic": 0.057550290520724336,
"volume": 868.8053448139343,
"volume_molar": 10.464136159019697,
"formula_full": "K6 Al6 Si6 W8 O24",
"formula_reduced": "K3Al3Si3(WO3)4",
"formula_anonymous": "A3B3C3D4E12",
"energy": -368.46313775,
"energy_per_atom": -7.369262754999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.47113775,
"band_gap": 0.0272999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.001719,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.487000Z",
"spacegroup": 1
}
]
}