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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=11460",
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"results": [
{
"id": "mp-774794",
"created_at": "2022-09-04T14:46:52.947916Z",
"structure_string": "Li20 Sm12 Sb8 O48\n1.0\n11.029747 0.000000 0.000000\n-3.685477 10.400369 0.000000\n-3.711406 -5.170017 9.028870\nLi Sm Sb O\n20 12 8 48\ndirect\n0.371949 0.388976 0.161193 Li\n0.788121 0.105640 0.530890 Li\n0.386584 0.758244 0.132681 Li\n0.741787 0.168823 0.353350 Li\n0.111026 0.278875 0.997389 Li\n0.849816 0.736761 0.698835 Li\n0.023232 0.790765 0.604445 Li\n0.707436 0.492129 0.366535 Li\n0.394639 0.664344 0.870279 Li\n0.276388 0.498027 0.603783 Li\n0.868767 0.133454 0.762228 Li\n0.618137 0.330521 0.095888 Li\n0.294807 0.780962 0.669472 Li\n0.757169 0.640043 0.880700 Li\n0.511698 0.124419 0.784169 Li\n0.674581 0.398289 0.888010 Li\n0.123968 0.255128 0.368451 Li\n0.219165 0.890444 0.498305 Li\n0.212654 0.842232 0.218579 Li\n0.114428 0.008512 0.278128 Li\n0.629035 0.755504 0.377941 Sm\n0.752178 0.386727 0.632907 Sm\n0.754991 0.882957 0.127202 Sm\n0.879812 0.254317 0.122164 Sm\n0.634033 0.877454 0.753873 Sm\n0.883960 0.638177 0.244025 Sm\n0.120833 0.375133 0.750003 Sm\n0.393812 0.140118 0.252793 Sm\n0.137700 0.757662 0.884675 Sm\n0.254951 0.618748 0.361854 Sm\n0.252532 0.118114 0.869636 Sm\n0.373088 0.260412 0.623588 Sm\n0.995155 0.007409 0.497553 Sb\n0.011838 0.005967 0.003523 Sb\n0.498490 0.501418 0.997379 Sb\n0.001055 0.505032 0.499477 Sb\n0.507699 0.004812 0.004124 Sb\n0.004657 0.506275 0.002790 Sb\n0.502743 0.508438 0.507347 Sb\n0.502911 0.008449 0.503289 Sb\n0.924303 0.332121 0.803831 O\n0.678464 0.983506 0.594849 O\n0.417961 0.537788 0.332199 O\n0.793904 0.977637 0.375644 O\n0.907611 0.584751 0.882680 O\n0.908206 0.337324 0.534442 O\n0.986801 0.089720 0.178617 O\n0.926610 0.609137 0.620198 O\n0.525784 0.700580 0.108699 O\n0.419561 0.808900 0.329315 O\n0.808827 0.833443 0.913524 O\n0.297064 0.371606 0.966889 O\n0.608227 0.132045 0.432590 O\n0.712510 0.086251 0.169503 O\n0.093864 0.421917 0.119873 O\n0.900008 0.098134 0.919922 O\n0.828314 0.430838 0.300941 O\n0.373881 0.471842 0.794443 O\n0.672317 0.708398 0.581396 O\n0.878063 0.801065 0.465402 O\n0.584462 0.388408 0.417472 O\n0.008327 0.125737 0.688963 O\n0.389952 0.913974 0.087208 O\n0.179515 0.603401 0.978458 O\n0.535503 0.835251 0.906191 O\n0.418915 0.631176 0.591329 O\n0.121647 0.205695 0.522636 O\n0.474035 0.175670 0.089213 O\n0.627875 0.103044 0.926711 O\n0.833115 0.417321 0.036081 O\n0.185110 0.588992 0.700078 O\n0.138252 0.932939 0.104097 O\n0.612653 0.518345 0.195775 O\n0.304500 0.920428 0.829537 O\n0.209400 0.182253 0.077088 O\n0.408645 0.896384 0.590062 O\n0.700467 0.612977 0.021941 O\n0.089225 0.416711 0.388546 O\n0.486683 0.304323 0.885370 O\n0.576468 0.209295 0.675382 O\n0.037884 0.909870 0.828827 O\n0.102999 0.689409 0.486349 O\n0.194354 0.031907 0.621895 O\n0.597774 0.483375 0.681710 O\n0.321887 0.025863 0.404553 O\n0.089359 0.676937 0.208717 O\n0.974147 0.886695 0.301036 O\n0.328337 0.308897 0.425959 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Sb",
"O"
],
"chemical_system": "Li-O-Sb-Sm",
"density": 5.908284832629611,
"density_atomic": 0.0849640045097706,
"volume": 1035.7327259672686,
"volume_molar": 7.087873028992499,
"formula_full": "Li20 Sm12 Sb8 O48",
"formula_reduced": "Li5Sm3(SbO6)2",
"formula_anonymous": "A2B3C5D12",
"energy": -607.92901727,
"energy_per_atom": -6.908284287159091,
"energy_above_hull": null,
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"energy_uncorrected": -574.95301727,
"band_gap": 3.3766000000000003,
"is_gap_direct": false,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.838000Z",
"spacegroup": 1
},
{
"id": "mp-1245143",
"created_at": "2022-09-04T14:46:53.016647Z",
"structure_string": "Mg40 O40\n1.0\n10.087641 0.530525 -0.158604\n0.557810 10.822716 -0.469985\n-0.133250 -0.397650 9.159759\nMg O\n40 40\ndirect\n0.717239 0.657224 0.005672 Mg\n0.181726 0.642893 0.726105 Mg\n0.698679 0.357571 0.063034 Mg\n0.550142 0.910750 0.579494 Mg\n0.354731 0.603032 0.507577 Mg\n0.274242 0.769819 0.103142 Mg\n0.505831 0.214085 0.895444 Mg\n0.595814 0.629531 0.633997 Mg\n0.132654 0.394284 0.383301 Mg\n0.815611 0.838557 0.741293 Mg\n0.279638 0.370200 0.710846 Mg\n0.279256 0.870966 0.561508 Mg\n0.944798 0.597901 0.614752 Mg\n0.137387 0.015516 0.245447 Mg\n0.006396 0.590197 0.928560 Mg\n0.896530 0.773903 0.153367 Mg\n0.978666 0.341019 0.042656 Mg\n0.872750 0.030435 0.073983 Mg\n0.733047 0.454176 0.799943 Mg\n0.402571 0.962125 0.297033 Mg\n0.890418 0.036327 0.579662 Mg\n0.730862 0.906764 0.352862 Mg\n0.607207 0.932074 0.020767 Mg\n0.414884 0.601585 0.898195 Mg\n0.601249 0.288582 0.614919 Mg\n0.637371 0.195406 0.240378 Mg\n0.094897 0.766213 0.349722 Mg\n0.388150 0.863771 0.852187 Mg\n0.312287 0.248164 0.124878 Mg\n0.359375 0.192815 0.466519 Mg\n0.505781 0.422040 0.321603 Mg\n0.231434 0.526144 0.176002 Mg\n0.025667 0.312811 0.659983 Mg\n0.817971 0.351274 0.446596 Mg\n0.357110 0.088299 0.731574 Mg\n0.080627 0.877254 0.855798 Mg\n0.524865 0.709868 0.248645 Mg\n0.743103 0.579491 0.384540 Mg\n0.137798 0.110040 0.902237 Mg\n0.845151 0.180894 0.839491 Mg\n0.784043 0.822491 0.973317 O\n0.511779 0.291719 0.103917 O\n0.079137 0.486869 0.748687 O\n0.701838 0.023528 0.183032 O\n0.444074 0.775078 0.651622 O\n0.534074 0.595450 0.413140 O\n0.552421 0.861927 0.366221 O\n0.769596 0.688875 0.591891 O\n0.241570 0.861625 0.304113 O\n0.992411 0.725662 0.783897 O\n0.078149 0.668998 0.139289 O\n0.850440 0.494851 0.976340 O\n0.376312 0.017581 0.526702 O\n0.140880 0.369893 0.155470 O\n0.288730 0.121125 0.260932 O\n0.950703 0.474272 0.442533 O\n0.219510 0.967859 0.761322 O\n0.674828 0.292146 0.841027 O\n0.351171 0.529572 0.705659 O\n0.301014 0.196124 0.916803 O\n0.071323 0.992394 0.046821 O\n0.843912 0.214088 0.069732 O\n0.449853 0.850229 0.075046 O\n0.943388 0.899388 0.318802 O\n0.601818 0.597062 0.854722 O\n0.534225 0.251823 0.411875 O\n0.915011 0.001282 0.793703 O\n0.735812 0.951241 0.568993 O\n0.387645 0.603371 0.114955 O\n0.175867 0.714227 0.531521 O\n0.739851 0.692344 0.219285 O\n0.185578 0.283712 0.541459 O\n0.709045 0.398407 0.274620 O\n0.521614 0.001545 0.838552 O\n0.695690 0.441266 0.594376 O\n0.303622 0.468685 0.362666 O\n0.252196 0.743839 0.892650 O\n0.436041 0.244156 0.689853 O\n0.015332 0.251254 0.850838 O\n0.878573 0.213627 0.566767 O\n",
"nsites": 80,
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"elements": [
"Mg",
"O"
],
"chemical_system": "Mg-O",
"density": 2.68981320454016,
"density_atomic": 0.08038047330537285,
"volume": 995.2665953592062,
"volume_molar": 7.492044413723879,
"formula_full": "Mg40 O40",
"formula_reduced": "MgO",
"formula_anonymous": "AB",
"energy": -478.89736547,
"energy_per_atom": -5.986217068375,
"energy_above_hull": null,
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"energy_uncorrected": -451.41736547,
"band_gap": 1.8772999999999995,
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"updated_at": "2021-11-28T01:37:37.790000Z",
"spacegroup": 1
},
{
"id": "mp-662502",
"created_at": "2022-09-04T14:46:53.179165Z",
"structure_string": "Hf2 P4 S12\n1.0\n0.000000 5.831423 10.910508\n4.118416 0.000000 10.910508\n4.118416 5.831423 0.000000\nHf P S\n2 4 12\ndirect\n0.857792 0.843263 0.147060 Hf\n0.106628 0.096198 0.401679 Hf\n0.516469 0.861416 0.354130 P\n0.887913 0.982392 0.732729 P\n0.987911 0.886675 0.388135 P\n0.860424 0.512823 0.271684 P\n0.137525 0.717033 0.818144 S\n0.715640 0.134988 0.335856 S\n0.529747 0.012393 0.416689 S\n0.004313 0.534236 0.043037 S\n0.204789 0.832935 0.236028 S\n0.825276 0.211110 0.730914 S\n0.915868 0.317638 0.147954 S\n0.329358 0.905797 0.614049 S\n0.635174 0.097479 0.934288 S\n0.096735 0.635806 0.333211 S\n0.433157 0.924670 0.115322 S\n0.909908 0.443608 0.534696 S\n",
"nsites": 18,
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"elements": [
"Hf",
"P",
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],
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"density": 2.742926925920915,
"density_atomic": 0.0343473139272871,
"volume": 524.0584471352203,
"volume_molar": 17.533076306196197,
"formula_full": "Hf2 P4 S12",
"formula_reduced": "Hf(PS3)2",
"formula_anonymous": "AB2C6",
"energy": -109.25139450999998,
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"updated_at": "2021-11-28T01:37:42.740000Z",
"spacegroup": 1
},
{
"id": "mp-1224975",
"created_at": "2022-09-04T14:46:53.010181Z",
"structure_string": "Fe3 H9 S2 O15\n1.0\n7.148691 0.000000 0.000000\n3.231246 6.394996 0.000000\n3.333727 1.964807 6.038050\nFe H S O\n3 9 2 15\ndirect\n0.002834 0.994581 0.505535 Fe\n0.499756 0.002793 0.999018 Fe\n0.004933 0.500315 0.993921 Fe\n0.300750 0.721118 0.303577 H\n0.311738 0.305873 0.714113 H\n0.716732 0.300760 0.313087 H\n0.703269 0.277763 0.699413 H\n0.698979 0.699581 0.281689 H\n0.285856 0.696811 0.689935 H\n0.116932 0.023797 0.906340 H\n0.919700 0.113179 0.122279 H\n0.912538 0.903319 0.056554 H\n0.304897 0.310130 0.307740 S\n0.689105 0.692708 0.695245 S\n0.391188 0.399445 0.389333 O\n0.604687 0.603057 0.612155 O\n0.164999 0.172289 0.501258 O\n0.493781 0.172250 0.168957 O\n0.165160 0.493961 0.171988 O\n0.829561 0.829691 0.503300 O\n0.497818 0.830827 0.834284 O\n0.825982 0.509695 0.833701 O\n0.270095 0.879911 0.268445 O\n0.260899 0.259876 0.877496 O\n0.880170 0.247014 0.249369 O\n0.727334 0.123077 0.723369 O\n0.754341 0.748777 0.117883 O\n0.123253 0.735900 0.736694 O\n0.963712 0.034500 0.006323 O\n",
"nsites": 29,
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"elements": [
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"H",
"S",
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],
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"density_atomic": 0.10505929701863541,
"volume": 276.0345902072425,
"volume_molar": 5.732135023644593,
"formula_full": "Fe3 H9 S2 O15",
"formula_reduced": "Fe3H9S2O15",
"formula_anonymous": "A2B3C9D15",
"energy": -183.19321449,
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"spacegroup": 1
},
{
"id": "mp-779764",
"created_at": "2022-09-04T14:46:53.085498Z",
"structure_string": "Li10 Ti2 Mn3 Co3 O16\n1.0\n5.922432 0.000000 0.000000\n-2.897436 5.296771 0.000000\n-0.137338 -0.250411 9.953136\nLi Ti Mn Co O\n10 2 3 3 16\ndirect\n0.998931 0.020992 0.971511 Li\n0.996802 0.977211 0.483356 Li\n0.815942 0.598326 0.541523 Li\n0.682446 0.355989 0.758726 Li\n0.396898 0.215052 0.545039 Li\n0.190728 0.812433 0.044467 Li\n0.826027 0.194324 0.555286 Li\n0.603691 0.818209 0.041290 Li\n0.207588 0.413802 0.040212 Li\n0.340256 0.679746 0.266700 Li\n0.680859 0.369803 0.016829 Ti\n0.358143 0.699901 0.534034 Ti\n0.839637 0.176741 0.278134 Mn\n0.342538 0.181227 0.276291 Mn\n0.183217 0.355187 0.778675 Mn\n0.833534 0.665681 0.279721 Co\n0.175776 0.848742 0.780015 Co\n0.664808 0.844997 0.780766 Co\n0.830370 0.672695 0.914588 O\n0.518800 0.512750 0.148017 O\n0.007587 0.019195 0.170493 O\n0.985529 0.505779 0.146880 O\n0.344570 0.196756 0.916810 O\n0.664631 0.316198 0.393174 O\n0.999255 0.008382 0.671029 O\n0.516750 0.036439 0.160461 O\n0.158700 0.796081 0.415091 O\n0.812239 0.184463 0.914060 O\n0.496405 0.997111 0.645064 O\n0.031910 0.518367 0.648164 O\n0.646329 0.806486 0.415791 O\n0.337216 0.688868 0.898155 O\n0.505640 0.521201 0.646512 O\n0.158312 0.304045 0.401252 O\n",
"nsites": 34,
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"Mn",
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],
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"volume": 312.2275479537527,
"volume_molar": 5.5302301262563205,
"formula_full": "Li10 Ti2 Mn3 Co3 O16",
"formula_reduced": "Li10Ti2Mn3Co3O16",
"formula_anonymous": "A2B3C3D10E16",
"energy": -236.49840503,
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"updated_at": "2021-11-28T01:37:38.658000Z",
"spacegroup": 1
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{
"id": "mp-1221314",
"created_at": "2022-09-04T14:46:53.060986Z",
"structure_string": "Na3 Al1 Si1 Te4\n1.0\n-3.685620 -2.216387 0.767235\n4.729947 -3.022052 5.625374\n-4.917084 8.685430 1.420925\nNa Al Si Te\n3 1 1 4\ndirect\n0.439675 0.966748 0.410430 Na\n0.930544 0.999734 0.122863 Na\n0.422671 0.144474 0.892685 Na\n0.331050 0.569626 0.917714 Al\n0.108015 0.454371 0.531507 Si\n0.618185 0.754268 0.788224 Te\n0.847006 0.591743 0.099207 Te\n0.515084 0.298692 0.324527 Te\n0.037771 0.220344 0.662842 Te\n",
"nsites": 9,
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"elements": [
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"Al",
"Si",
"Te"
],
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"density": 3.6051558651817004,
"density_atomic": 0.03079848843792214,
"volume": 292.22213350309465,
"volume_molar": 19.55336467936831,
"formula_full": "Na3 Al1 Si1 Te4",
"formula_reduced": "Na3AlSiTe4",
"formula_anonymous": "ABC3D4",
"energy": -31.20999083,
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"updated_at": "2021-11-28T01:37:39.537000Z",
"spacegroup": 1
},
{
"id": "mp-780457",
"created_at": "2022-09-04T14:46:53.182982Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n6.203946 0.000000 0.000000\n-3.101275 5.386849 0.000000\n-3.047053 -1.772080 10.106257\nLi Fe O F\n5 7 3 13\ndirect\n0.481332 0.750974 0.249663 Li\n0.893498 0.191951 0.567172 Li\n0.110399 0.807287 0.437420 Li\n0.005308 0.756868 0.745984 Li\n0.130969 0.320246 0.936111 Li\n0.919960 0.681462 0.077639 Fe\n0.495285 0.001619 0.006204 Fe\n0.985007 0.252421 0.247332 Fe\n0.497294 0.241272 0.243302 Fe\n0.485398 0.499608 0.503742 Fe\n0.492086 0.257629 0.743089 Fe\n0.482475 0.732588 0.740451 Fe\n0.750926 0.354675 0.130198 O\n0.296634 0.900290 0.132605 O\n0.282324 0.398503 0.627512 O\n0.745572 0.109902 0.372798 F\n0.751523 0.876974 0.129369 F\n0.248920 0.620493 0.371768 F\n0.252611 0.380589 0.132971 F\n0.233226 0.134066 0.365667 F\n0.703281 0.591222 0.374963 F\n0.760002 0.865688 0.631011 F\n0.761982 0.635415 0.865361 F\n0.754352 0.389274 0.635383 F\n0.257628 0.120131 0.863817 F\n0.253960 0.884411 0.632115 F\n0.713924 0.097777 0.865903 F\n0.254122 0.646665 0.870448 F\n",
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"elements": [
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"O",
"F"
],
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