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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12169",
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"results": [
{
"id": "mp-1228163",
"created_at": "2022-09-04T14:47:23.153287Z",
"structure_string": "Ca2 Mn2 Zn2 As4 H6 O20\n1.0\n4.063322 3.196729 -2.039642\n4.057417 -9.695752 -2.224244\n0.041009 -0.106478 -7.498689\nCa Mn Zn As H O\n2 2 2 4 6 20\ndirect\n0.501468 0.499894 0.999154 Ca\n0.001460 0.999892 0.999170 Ca\n0.506158 0.999791 0.500797 Mn\n0.005904 0.499681 0.500932 Mn\n0.255841 0.255618 0.503458 Zn\n0.755813 0.755600 0.503482 Zn\n0.881226 0.295033 0.201791 As\n0.381274 0.795054 0.201788 As\n0.623365 0.205574 0.798080 As\n0.123442 0.705574 0.798012 As\n0.310515 0.100090 0.253607 H\n0.810412 0.600078 0.253578 H\n0.199021 0.405681 0.734145 H\n0.698997 0.905624 0.734266 H\n0.043208 0.013071 0.480042 H\n0.542968 0.513049 0.480060 H\n0.591162 0.342930 0.236056 O\n0.091152 0.842928 0.236097 O\n0.800981 0.121843 0.250842 O\n0.300870 0.621835 0.250812 O\n0.911899 0.156809 0.763305 O\n0.411883 0.656786 0.763311 O\n0.703126 0.378934 0.747100 O\n0.203185 0.878913 0.747092 O\n0.026285 0.341856 0.355680 O\n0.526254 0.841821 0.355748 O\n0.472143 0.157388 0.647809 O\n0.972129 0.657369 0.647816 O\n0.128258 0.371637 0.968653 O\n0.628288 0.871617 0.968681 O\n0.376000 0.129245 0.032142 O\n0.876022 0.629210 0.032115 O\n0.244179 0.073044 0.408960 O\n0.743967 0.573045 0.408956 O\n0.265511 0.431765 0.582196 O\n0.765633 0.931718 0.582270 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Zn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O-Zn",
"density": 4.0148319839536395,
"density_atomic": 0.09195324611607492,
"volume": 391.5033076108731,
"volume_molar": 6.549133406772935,
"formula_full": "Ca2 Mn2 Zn2 As4 H6 O20",
"formula_reduced": "CaMnZnAs2H3O10",
"formula_anonymous": "ABCD2E3F10",
"energy": -231.7488478,
"energy_per_atom": -6.437467994444444,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -214.6728478,
"band_gap": 2.7486,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.228000Z",
"spacegroup": 1
},
{
"id": "mp-684950",
"created_at": "2022-09-04T14:47:28.022314Z",
"structure_string": "K1 Na1 Zr2 Be1 P4 O16\n1.0\n7.436959 0.000000 0.000000\n-1.935029 7.597377 0.000000\n-3.343055 -3.330752 6.371033\nK Na Zr Be P O\n1 1 2 1 4 16\ndirect\n0.253269 0.953168 0.397911 K\n0.961509 0.057880 0.927526 Na\n0.336147 0.757565 0.924746 Zr\n0.420319 0.538927 0.480177 Zr\n0.888476 0.548056 0.237762 Be\n0.635533 0.414626 0.779193 P\n0.720485 0.790750 0.416215 P\n0.869499 0.252999 0.612928 P\n0.674311 0.250437 0.305245 P\n0.689427 0.450450 0.995366 O\n0.742001 0.578391 0.740758 O\n0.126897 0.873517 0.822917 O\n0.385774 0.329812 0.617950 O\n0.714056 0.238331 0.709346 O\n0.423260 0.737335 0.709452 O\n0.881272 0.757075 0.349113 O\n0.125914 0.370169 0.196152 O\n0.864201 0.424368 0.354291 O\n0.484066 0.296053 0.299009 O\n0.162738 0.878899 0.026344 O\n0.508612 0.770140 0.232255 O\n0.091369 0.430360 0.763196 O\n0.609107 0.057253 0.123642 O\n0.131882 0.571158 0.260648 O\n0.888874 0.051383 0.585160 O\n",
"nsites": 25,
"nelements": 6,
"elements": [
"K",
"Na",
"Zr",
"Be",
"P",
"O"
],
"chemical_system": "Be-K-Na-O-P-Zr",
"density": 2.9220076089098956,
"density_atomic": 0.06944981435598163,
"volume": 359.9721645310169,
"volume_molar": 8.671212177950654,
"formula_full": "K1 Na1 Zr2 Be1 P4 O16",
"formula_reduced": "KNaZr2Be(PO4)4",
"formula_anonymous": "ABCD2E4F16",
"energy": -178.66744934,
"energy_per_atom": -7.146697973599999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.09144934,
"band_gap": 2.6594,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.040000Z",
"spacegroup": 1
},
{
"id": "mp-695670",
"created_at": "2022-09-04T14:47:19.591367Z",
"structure_string": "Na2 Ca6 Mg2 Fe2 Si8 O28\n1.0\n5.919454 0.000000 0.000000\n0.000000 10.128818 0.000000\n0.000000 0.000000 11.421943\nNa Ca Mg Fe Si O\n2 6 2 2 8 28\ndirect\n0.146342 0.487410 0.250000 Na\n0.146342 0.512590 0.750000 Na\n0.064539 0.195902 0.750000 Ca\n0.064539 0.804098 0.250000 Ca\n0.792312 0.189606 0.400602 Ca\n0.792312 0.189606 0.099398 Ca\n0.792312 0.810394 0.599398 Ca\n0.792312 0.810394 0.900602 Ca\n0.279964 0.000000 0.000000 Mg\n0.279964 0.000000 0.500000 Mg\n0.459524 0.500000 0.500000 Fe\n0.459524 0.500000 0.000000 Fe\n0.333372 0.216417 0.363024 Si\n0.333372 0.783583 0.636976 Si\n0.333372 0.783583 0.863024 Si\n0.333372 0.216417 0.136976 Si\n0.597484 0.684540 0.250000 Si\n0.602853 0.953611 0.250000 Si\n0.597484 0.315460 0.750000 Si\n0.602853 0.046389 0.750000 Si\n0.861211 0.368078 0.750000 O\n0.861211 0.631922 0.250000 O\n0.449155 0.050426 0.138542 O\n0.427629 0.598043 0.345901 O\n0.427629 0.598043 0.154099 O\n0.449155 0.949574 0.638542 O\n0.449155 0.050426 0.361458 O\n0.427629 0.401957 0.654099 O\n0.449155 0.949574 0.861458 O\n0.427629 0.401957 0.845901 O\n0.140833 0.253708 0.250000 O\n0.537832 0.753494 0.750000 O\n0.537832 0.246506 0.250000 O\n0.140833 0.746292 0.750000 O\n0.611384 0.174042 0.649349 O\n0.611384 0.825958 0.149349 O\n0.611384 0.174042 0.850651 O\n0.611384 0.825958 0.350651 O\n0.475491 0.677236 0.557480 O\n0.136610 0.831993 0.534029 O\n0.136610 0.831993 0.965971 O\n0.136610 0.168007 0.034029 O\n0.475491 0.677236 0.942520 O\n0.136610 0.168007 0.465971 O\n0.475491 0.322764 0.057480 O\n0.475491 0.322764 0.442520 O\n0.857514 0.020378 0.250000 O\n0.857514 0.979622 0.750000 O\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Mg",
"Fe",
"Si",
"O"
],
"chemical_system": "Ca-Fe-Mg-Na-O-Si",
"density": 2.714311658102705,
"density_atomic": 0.07009077003197382,
"volume": 684.8262614050822,
"volume_molar": 8.591916963179084,
"formula_full": "Na2 Ca6 Mg2 Fe2 Si8 O28",
"formula_reduced": "NaCa3MgFe(Si2O7)2",
"formula_anonymous": "ABCD3E4F14",
"energy": -344.03687684,
"energy_per_atom": -7.167434934166667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -320.28887684,
"band_gap": 0.7612000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9979743,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.928000Z",
"spacegroup": 28
},
{
"id": "mp-773122",
"created_at": "2022-09-04T14:47:27.648583Z",
"structure_string": "Na8 Li4 Fe4 P4 C4 O28\n1.0\n6.806475 0.000000 0.000000\n-0.060446 8.823446 0.000000\n-0.010827 -0.332774 10.217302\nNa Li Fe P C O\n8 4 4 4 4 28\ndirect\n0.244992 0.915525 0.880236 Na\n0.001401 0.737385 0.626433 Na\n0.497135 0.737467 0.624654 Na\n0.002716 0.738236 0.126864 Na\n0.499647 0.738503 0.126865 Na\n0.500651 0.257167 0.870947 Na\n0.502475 0.261965 0.377984 Na\n0.998585 0.262406 0.374947 Na\n0.248912 0.910814 0.376381 Li\n0.969390 0.281318 0.883956 Li\n0.762516 0.098603 0.623259 Li\n0.755088 0.099870 0.124798 Li\n0.747359 0.641000 0.883887 Fe\n0.751837 0.649830 0.391311 Fe\n0.246718 0.349288 0.615218 Fe\n0.247437 0.347494 0.107786 Fe\n0.241840 0.583749 0.852877 P\n0.251475 0.591981 0.356670 P\n0.753654 0.400353 0.646361 P\n0.749251 0.409372 0.141485 P\n0.758875 0.956244 0.866350 C\n0.750871 0.951164 0.359572 C\n0.250026 0.048186 0.629526 C\n0.250568 0.057003 0.145901 C\n0.251128 0.906853 0.655097 O\n0.252465 0.913889 0.168714 O\n0.752257 0.928226 0.990154 O\n0.752516 0.919079 0.483121 O\n0.745838 0.842746 0.779969 O\n0.752394 0.839758 0.271603 O\n0.063492 0.684499 0.892824 O\n0.429538 0.672440 0.898489 O\n0.069971 0.690923 0.394786 O\n0.434153 0.691986 0.393967 O\n0.246831 0.563255 0.700314 O\n0.748948 0.558532 0.584125 O\n0.250953 0.559282 0.204959 O\n0.751400 0.564225 0.074739 O\n0.227018 0.423344 0.910663 O\n0.768408 0.424720 0.799038 O\n0.252332 0.438682 0.426072 O\n0.757048 0.439141 0.292787 O\n0.568445 0.302792 0.612384 O\n0.930107 0.302353 0.598966 O\n0.563339 0.312978 0.105401 O\n0.926094 0.307800 0.096125 O\n0.248398 0.150197 0.725830 O\n0.243812 0.156024 0.242647 O\n0.249955 0.092876 0.509530 O\n0.254504 0.107343 0.027567 O\n0.777237 0.092526 0.824819 O\n0.748004 0.088608 0.321040 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.854946183125165,
"density_atomic": 0.08474354499815118,
"volume": 613.6160577320015,
"volume_molar": 7.106312062035385,
"formula_full": "Na8 Li4 Fe4 P4 C4 O28",
"formula_reduced": "Na2LiFePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -362.65266787,
"energy_per_atom": -6.97408976673077,
"energy_above_hull": null,
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"energy_uncorrected": -334.39266787,
"band_gap": 3.2019,
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"total_magnetization": 3.9918419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.718000Z",
"spacegroup": 1
},
{
"id": "mp-778249",
"created_at": "2022-09-04T14:47:23.176465Z",
"structure_string": "Li4 Ti1 Ni3 Sn2 P6 O24\n1.0\n9.206275 0.330034 0.362364\n4.930976 7.690659 0.301445\n5.029669 2.794085 7.271756\nLi Ti Ni Sn P O\n4 1 3 2 6 24\ndirect\n0.790074 0.136302 0.395856 Li\n0.289357 0.909594 0.634296 Li\n0.647386 0.288512 0.904120 Li\n0.894582 0.650134 0.297292 Li\n0.854511 0.840352 0.856209 Ti\n0.159257 0.150389 0.155006 Ni\n0.331542 0.347800 0.322500 Ni\n0.644994 0.652264 0.656958 Ni\n0.046182 0.014820 0.008403 Sn\n0.445898 0.501878 0.475359 Sn\n0.032737 0.747522 0.456834 P\n0.463380 0.033385 0.750072 P\n0.240029 0.542321 0.959040 P\n0.539365 0.957849 0.242595 P\n0.951153 0.241237 0.539015 P\n0.749058 0.453655 0.037172 P\n0.155282 0.188415 0.515021 O\n0.181314 0.549425 0.151430 O\n0.104359 0.900931 0.260774 O\n0.535383 0.156631 0.186428 O\n0.997084 0.796667 0.611061 O\n0.191902 0.544929 0.466661 O\n0.266807 0.121252 0.890783 O\n0.504951 0.192531 0.546118 O\n0.202304 0.387687 0.984096 O\n0.547298 0.475328 0.202774 O\n0.111666 0.743459 0.853903 O\n0.383846 0.968700 0.219036 O\n0.622913 0.963493 0.810771 O\n0.888572 0.250919 0.117354 O\n0.449058 0.523113 0.828174 O\n0.816275 0.602265 0.990025 O\n0.532635 0.823204 0.445103 O\n0.742693 0.860145 0.104545 O\n0.823028 0.447200 0.528560 O\n0.953560 0.207795 0.392677 O\n0.446510 0.876478 0.749872 O\n0.856846 0.105669 0.743607 O\n0.750870 0.460888 0.868561 O\n0.855337 0.761861 0.464940 O\n",
"nsites": 40,
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"elements": [
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"Ti",
"Ni",
"Sn",
"P",
"O"
],
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"density": 3.61265667109428,
"density_atomic": 0.08217851439309481,
"volume": 486.74523134676025,
"volume_molar": 7.328120743572385,
"formula_full": "Li4 Ti1 Ni3 Sn2 P6 O24",
"formula_reduced": "Li4TiNi3Sn2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -290.97902104,
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"updated_at": "2021-11-28T01:38:01.313000Z",
"spacegroup": 1
},
{
"id": "mp-1229035",
"created_at": "2022-09-04T14:47:23.473046Z",
"structure_string": "Ba2 Ce2 Ti2 Fe1 Si8 O26\n1.0\n5.033477 4.947323 -1.759833\n5.033477 -4.947323 -1.759833\n-0.000128 0.000000 -11.810452\nBa Ce Ti Fe Si O\n2 2 2 1 8 26\ndirect\n0.002195 0.499436 0.998793 Ba\n0.500564 0.997805 0.001207 Ba\n0.818003 0.823579 0.453871 Ce\n0.176421 0.181997 0.546129 Ce\n0.955090 0.951148 0.127657 Ti\n0.048852 0.044910 0.872343 Ti\n0.605990 0.394010 0.500000 Fe\n0.194693 0.198972 0.244344 Si\n0.801028 0.805307 0.755656 Si\n0.626572 0.621754 0.238685 Si\n0.378246 0.373428 0.761315 Si\n0.193895 0.588295 0.285808 Si\n0.596715 0.198615 0.283377 Si\n0.801385 0.403285 0.716623 Si\n0.411705 0.806105 0.714192 Si\n0.132390 0.867610 0.000000 O\n0.870359 0.129641 0.000000 O\n0.091986 0.099586 0.380650 O\n0.900414 0.908014 0.619350 O\n0.763527 0.767080 0.130245 O\n0.232920 0.236473 0.869755 O\n0.178408 0.477087 0.422418 O\n0.514570 0.205826 0.423144 O\n0.794174 0.485430 0.576856 O\n0.522914 0.821592 0.577582 O\n0.162189 0.434396 0.207236 O\n0.429150 0.159800 0.218994 O\n0.840200 0.570850 0.781006 O\n0.565604 0.837811 0.792764 O\n0.684936 0.409725 0.207375 O\n0.409263 0.678224 0.219369 O\n0.321776 0.590737 0.780631 O\n0.590275 0.315064 0.792625 O\n0.041891 0.762479 0.267016 O\n0.760665 0.036747 0.268520 O\n0.963253 0.239335 0.731480 O\n0.237521 0.958109 0.732984 O\n0.654248 0.622109 0.369644 O\n0.377891 0.345752 0.630356 O\n0.135726 0.133605 0.135568 O\n0.866395 0.864274 0.864432 O\n",
"nsites": 41,
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"elements": [
"Ba",
"Ce",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Ba-Ce-Fe-O-Si-Ti",
"density": 3.802972520172354,
"density_atomic": 0.0697023375014662,
"volume": 588.215567363685,
"volume_molar": 8.639797424115544,
"formula_full": "Ba2 Ce2 Ti2 Fe1 Si8 O26",
"formula_reduced": "Ba2Ce2Ti2Fe(Si4O13)2",
"formula_anonymous": "AB2C2D2E8F26",
"energy": -348.98131868,
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"updated_at": "2021-11-28T01:38:00.883000Z",
"spacegroup": 5
},
{
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{
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