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{
"id": "mp-1200023",
"created_at": "2022-09-04T14:46:32.793927Z",
"structure_string": "Sm6 Ge26 Ru8\n1.0\n9.099267 0.000000 0.000000\n0.000000 9.099267 0.000000\n0.000000 0.000000 9.099267\nSm Ge Ru\n6 26 8\ndirect\n0.500000 0.000000 0.750000 Sm\n0.000000 0.250000 0.500000 Sm\n0.750000 0.500000 0.000000 Sm\n0.500000 0.000000 0.250000 Sm\n0.000000 0.750000 0.500000 Sm\n0.250000 0.500000 0.000000 Sm\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.645534 0.203557 0.500000 Ge\n0.796443 0.500000 0.645534 Ge\n0.500000 0.354466 0.796443 Ge\n0.354466 0.796443 0.500000 Ge\n0.203557 0.500000 0.354466 Ge\n0.500000 0.645534 0.203557 Ge\n0.645534 0.796443 0.500000 Ge\n0.796443 0.500000 0.354466 Ge\n0.354466 0.203557 0.500000 Ge\n0.203557 0.500000 0.645534 Ge\n0.500000 0.645534 0.796443 Ge\n0.500000 0.354466 0.203557 Ge\n0.145534 0.000000 0.703557 Ge\n0.296443 0.145534 0.000000 Ge\n0.000000 0.296443 0.854466 Ge\n0.854466 0.000000 0.296443 Ge\n0.703557 0.854466 0.000000 Ge\n0.000000 0.703557 0.145534 Ge\n0.145534 0.000000 0.296443 Ge\n0.296443 0.854466 0.000000 Ge\n0.854466 0.000000 0.703557 Ge\n0.703557 0.145534 0.000000 Ge\n0.000000 0.296443 0.145534 Ge\n0.000000 0.703557 0.854466 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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"spacegroup": 223
},
{
"id": "mp-1375395",
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"structure_string": "Sr2 Mg2 V2 P4 O16\n1.0\n5.561956 0.000000 0.000000\n-0.976194 6.937153 0.000000\n-1.831426 -3.730746 8.525323\nSr Mg V P O\n2 2 2 4 16\ndirect\n0.200482 0.753060 0.047934 Sr\n0.799518 0.246940 0.952066 Sr\n0.336771 0.729818 0.652852 Mg\n0.663229 0.270182 0.347148 Mg\n0.081140 0.290289 0.561633 V\n0.918860 0.709711 0.438367 V\n0.157722 0.189766 0.234141 P\n0.842278 0.810234 0.765859 P\n0.538541 0.721709 0.302334 P\n0.461459 0.278291 0.697666 P\n0.928390 0.661076 0.888357 O\n0.447960 0.262285 0.211810 O\n0.895844 0.029440 0.771363 O\n0.263654 0.421022 0.698987 O\n0.552040 0.737715 0.788190 O\n0.429212 0.176342 0.574740 O\n0.570788 0.823658 0.425260 O\n0.395364 0.128874 0.863757 O\n0.104156 0.970560 0.228637 O\n0.604636 0.871126 0.136243 O\n0.071610 0.338924 0.111643 O\n0.973714 0.189562 0.394607 O\n0.026286 0.810438 0.605393 O\n0.255925 0.586759 0.365942 O\n0.736346 0.578978 0.301013 O\n0.744075 0.413241 0.634058 O\n",
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"elements": [
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"formula_full": "Sr2 Mg2 V2 P4 O16",
"formula_reduced": "SrMgV(PO4)2",
"formula_anonymous": "ABCD2E8",
"energy": -112.10340284,
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"spacegroup": 2
},
{
"id": "mp-1210074",
"created_at": "2022-09-04T14:46:32.624529Z",
"structure_string": "Na2 Zn4 P4 O16\n1.0\n5.055205 -0.018530 -0.929872\n-2.633544 8.379211 -1.124026\n0.028681 -0.068227 8.947254\nNa Zn P O\n2 4 4 16\ndirect\n0.410326 0.698470 0.187712 Na\n0.589674 0.301530 0.812288 Na\n0.779908 0.386565 0.244170 Zn\n0.220092 0.613435 0.755830 Zn\n0.319011 0.109177 0.387755 Zn\n0.680989 0.890823 0.612245 Zn\n0.163589 0.258610 0.079751 P\n0.836411 0.741390 0.920249 P\n0.093178 0.749630 0.439948 P\n0.906822 0.250370 0.560052 P\n0.146094 0.131946 0.181829 O\n0.853906 0.868054 0.818171 O\n0.718104 0.117327 0.624140 O\n0.281896 0.882673 0.375860 O\n0.220996 0.200041 0.922639 O\n0.779004 0.799959 0.077361 O\n0.723462 0.243109 0.394818 O\n0.276538 0.756891 0.605182 O\n0.189254 0.226646 0.547591 O\n0.810746 0.773354 0.452409 O\n0.058013 0.590313 0.333367 O\n0.941987 0.409687 0.666633 O\n0.416050 0.412191 0.156219 O\n0.583950 0.587809 0.843781 O\n0.893141 0.307303 0.057265 O\n0.106859 0.692697 0.942735 O\n",
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"elements": [
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],
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"density_atomic": 0.06874194996099116,
"volume": 378.22610523492807,
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"formula_full": "Na2 Zn4 P4 O16",
"formula_reduced": "NaZn2(PO4)2",
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"spacegroup": 2
},
{
"id": "mp-1199102",
"created_at": "2022-09-04T14:46:32.713612Z",
"structure_string": "K4 Sn2 C8 O18\n1.0\n6.554491 0.000000 0.000000\n-1.473667 6.427431 0.000000\n-0.546479 -1.069439 11.835338\nK Sn C O\n4 2 8 18\ndirect\n0.480633 0.267487 0.885876 K\n0.519367 0.732513 0.114124 K\n0.758215 0.063884 0.420209 K\n0.241785 0.936116 0.579791 K\n0.753689 0.849731 0.770731 Sn\n0.246311 0.150269 0.229269 Sn\n0.670444 0.416752 0.635274 C\n0.329556 0.583248 0.364726 C\n0.754416 0.564986 0.542033 C\n0.245584 0.435014 0.457967 C\n0.160857 0.775734 0.883388 C\n0.839143 0.224266 0.116612 C\n0.003861 0.745217 0.980291 C\n0.996139 0.254783 0.019709 C\n0.610857 0.225044 0.610245 O\n0.389143 0.774956 0.389755 O\n0.666712 0.507656 0.734955 O\n0.333288 0.492344 0.265045 O\n0.753855 0.485017 0.443345 O\n0.246145 0.514983 0.556655 O\n0.813733 0.760299 0.576441 O\n0.186267 0.239701 0.423559 O\n0.345272 0.760702 0.902541 O\n0.654728 0.239298 0.097459 O\n0.087781 0.826620 0.789345 O\n0.912219 0.173380 0.210655 O\n0.075527 0.726693 0.076947 O\n0.924473 0.273307 0.923053 O\n0.813181 0.750647 0.951873 O\n0.186819 0.249353 0.048127 O\n0.870139 0.746550 0.277090 O\n0.129861 0.253450 0.722910 O\n",
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"elements": [
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"Sn",
"C",
"O"
],
"chemical_system": "C-K-O-Sn",
"density": 2.590652185453299,
"density_atomic": 0.06417899595373261,
"volume": 498.6054942814808,
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"formula_full": "K4 Sn2 C8 O18",
"formula_reduced": "K2SnC4O9",
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"energy": -224.32969172000003,
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"spacegroup": 2
},
{
"id": "mp-2402",
"created_at": "2022-09-04T14:46:32.724686Z",
"structure_string": "Na8 Si8\n1.0\n3.290041 6.064915 0.000000\n-3.290041 6.064915 0.000000\n0.000000 5.315870 9.703915\nNa Si\n8 8\ndirect\n0.463152 0.275015 0.452040 Na\n0.724985 0.536848 0.047960 Na\n0.536848 0.724985 0.547960 Na\n0.275015 0.463152 0.952040 Na\n0.689886 0.012155 0.141834 Na\n0.987845 0.310114 0.358166 Na\n0.310114 0.987845 0.858166 Na\n0.012155 0.689886 0.641834 Na\n0.135982 0.060139 0.142286 Si\n0.939861 0.864018 0.357714 Si\n0.864018 0.939861 0.857714 Si\n0.060139 0.135982 0.642286 Si\n0.354151 0.768971 0.312837 Si\n0.231029 0.645849 0.187163 Si\n0.645849 0.231029 0.687163 Si\n0.768971 0.354151 0.812837 Si\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Na-Si",
"density": 1.7520509902787824,
"density_atomic": 0.04131587687951375,
"volume": 387.2603272262512,
"volume_molar": 14.575851258250907,
"formula_full": "Na8 Si8",
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"energy": -53.58730139,
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{
"id": "mp-1217986",
"created_at": "2022-09-04T14:46:32.845651Z",
"structure_string": "Sr1 Cd3 S4\n1.0\n-2.839470 -2.839470 0.000000\n0.000000 2.839470 -2.839470\n8.388828 -5.549357 -8.388828\nSr Cd S\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.753161 0.246839 0.259484 Cd\n0.500000 0.500000 0.500000 Cd\n0.246839 0.753161 0.740516 Cd\n0.619353 0.380647 0.858059 S\n0.873369 0.126631 0.620106 S\n0.380647 0.619353 0.141941 S\n0.126631 0.873369 0.379894 S\n",
"nsites": 8,
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"formula_full": "Sr1 Cd3 S4",
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{
"id": "mp-1220705",
"created_at": "2022-09-04T14:46:32.884032Z",
"structure_string": "Nb2 Cr1 Mo2\n1.0\n0.000000 2.262433 11.167913\n1.588726 0.000000 11.167913\n1.588726 2.262433 0.000000\nNb Cr Mo\n2 1 2\ndirect\n0.798207 0.798207 0.201793 Nb\n0.409035 0.409035 0.590965 Nb\n0.004448 0.004448 0.995552 Cr\n0.594354 0.594354 0.405646 Mo\n0.193956 0.193956 0.806044 Mo\n",
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{
"id": "mp-758576",
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"structure_string": "Li4 Nb2 V3 Fe3 O16\n1.0\n5.944154 0.047268 0.031756\n-2.931129 5.080192 -0.001556\n0.052566 0.027267 9.774285\nLi Nb V Fe O\n4 2 3 3 16\ndirect\n0.338965 0.669457 0.900383 Li\n0.997785 0.998891 0.990023 Li\n0.995991 0.997997 0.490981 Li\n0.672600 0.336287 0.399471 Li\n0.335349 0.667540 0.495239 Nb\n0.659718 0.329843 0.997927 Nb\n0.654384 0.827205 0.222357 V\n0.825887 0.646380 0.717621 V\n0.825623 0.179415 0.717556 V\n0.163520 0.815742 0.214761 Fe\n0.163638 0.347824 0.214793 Fe\n0.336741 0.168284 0.714844 Fe\n0.162102 0.831220 0.593983 O\n0.038639 0.519377 0.350359 O\n0.368534 0.684303 0.106643 O\n0.977775 0.988945 0.301812 O\n0.977337 0.988582 0.801803 O\n0.161809 0.331085 0.593956 O\n0.490424 0.966765 0.344280 O\n0.490652 0.523855 0.344269 O\n0.328630 0.164395 0.088648 O\n0.664802 0.832550 0.598260 O\n0.526916 0.486885 0.839880 O\n0.527163 0.039899 0.840092 O\n0.684799 0.342516 0.601976 O\n0.830325 0.666028 0.091697 O\n0.969650 0.484651 0.842477 O\n0.830238 0.164376 0.091747 O\n",
"nsites": 28,
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"formula_full": "Li4 Nb2 V3 Fe3 O16",
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{
"id": "mp-1219432",
"created_at": "2022-09-04T14:46:32.936025Z",
"structure_string": "Sm4 Ga3 Fe31\n1.0\n4.269623 2.453910 4.150133\n-4.304973 2.488643 4.165870\n0.024870 -9.923551 8.338894\nSm Ga Fe\n4 3 31\ndirect\n0.661429 0.664557 0.330304 Sm\n0.658281 0.661370 0.830683 Sm\n0.341876 0.341760 0.169802 Sm\n0.342509 0.343149 0.672923 Sm\n0.847272 0.344609 0.172092 Ga\n0.847882 0.344198 0.671914 Ga\n0.344291 0.344439 0.424056 Ga\n0.904179 0.903291 0.451752 Fe\n0.904434 0.903202 0.951534 Fe\n0.097107 0.094430 0.047520 Fe\n0.095908 0.092223 0.547852 Fe\n0.288947 0.710953 0.501106 Fe\n0.289609 0.710434 0.000297 Fe\n0.709136 0.998566 0.144598 Fe\n0.709426 0.998446 0.644099 Fe\n0.996463 0.287777 0.355839 Fe\n0.000208 0.288915 0.855760 Fe\n0.289540 0.998327 0.354942 Fe\n0.291128 0.000960 0.854986 Fe\n0.000817 0.711597 0.144132 Fe\n0.000349 0.711738 0.644200 Fe\n0.709614 0.289286 0.998896 Fe\n0.711778 0.288923 0.498516 Fe\n0.999352 0.996871 0.250125 Fe\n0.999319 0.997199 0.750615 Fe\n0.996402 0.503233 0.497979 Fe\n0.999685 0.499836 0.998755 Fe\n0.498784 0.999989 0.999859 Fe\n0.499592 0.996841 0.499821 Fe\n0.342323 0.343722 0.923104 Fe\n0.342276 0.845941 0.171778 Fe\n0.342084 0.844902 0.671203 Fe\n0.153608 0.662079 0.328347 Fe\n0.156765 0.658819 0.829043 Fe\n0.655076 0.661551 0.075289 Fe\n0.657588 0.661675 0.576089 Fe\n0.659575 0.144108 0.329932 Fe\n0.655387 0.150084 0.830257 Fe\n",
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"formula_full": "Sm4 Ga3 Fe31",
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{
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"structure_string": "K4 Zn2 H24 S4 O28\n1.0\n12.415340 0.000000 0.000000\n0.000000 6.872235 0.000000\n0.000000 3.980256 9.532883\nK Zn H S O\n4 2 24 4 28\ndirect\n0.723109 0.348219 0.832854 K\n0.223109 0.651781 0.667146 K\n0.276891 0.651781 0.167146 K\n0.776891 0.348219 0.332854 K\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.099503 0.054330 0.747891 H\n0.172824 0.148704 0.014858 H\n0.599503 0.945670 0.752109 H\n0.850114 0.990129 0.699868 H\n0.957844 0.557894 0.848664 H\n0.350114 0.009871 0.800132 H\n0.024167 0.599678 0.228983 H\n0.542156 0.557894 0.348664 H\n0.475833 0.599678 0.728983 H\n0.042156 0.442106 0.151336 H\n0.755706 0.029272 0.589847 H\n0.744294 0.029272 0.089847 H\n0.672824 0.851296 0.485142 H\n0.524167 0.400322 0.271017 H\n0.400497 0.054330 0.247891 H\n0.975833 0.400322 0.771017 H\n0.149886 0.009871 0.300132 H\n0.649886 0.990129 0.199868 H\n0.244294 0.970728 0.410153 H\n0.457844 0.442106 0.651336 H\n0.327176 0.148704 0.514858 H\n0.900497 0.945670 0.252109 H\n0.827176 0.851296 0.985142 H\n0.255706 0.970728 0.910153 H\n0.114140 0.307000 0.523056 S\n0.385860 0.307000 0.023056 S\n0.885860 0.693000 0.476944 S\n0.614140 0.693000 0.976944 S\n0.922987 0.489696 0.791087 O\n0.178601 0.906332 0.386809 O\n0.077013 0.510304 0.208913 O\n0.478235 0.767650 0.394290 O\n0.410132 0.854440 0.286440 O\n0.899041 0.761228 0.311082 O\n0.100959 0.238772 0.688918 O\n0.600959 0.761228 0.811082 O\n0.678601 0.093668 0.113191 O\n0.850229 0.986713 0.986869 O\n0.821399 0.093668 0.613191 O\n0.350229 0.013287 0.513131 O\n0.589868 0.145560 0.713560 O\n0.422987 0.510304 0.708913 O\n0.321399 0.906332 0.886809 O\n0.978235 0.232350 0.105710 O\n0.272227 0.383086 0.983143 O\n0.021765 0.767650 0.894290 O\n0.772227 0.616914 0.516857 O\n0.399041 0.238772 0.188918 O\n0.227773 0.383086 0.483143 O\n0.577013 0.489696 0.291087 O\n0.149771 0.013287 0.013131 O\n0.727773 0.616914 0.016857 O\n0.089868 0.854440 0.786440 O\n0.649771 0.986713 0.486869 O\n0.521765 0.232350 0.605710 O\n0.910132 0.145560 0.213560 O\n",
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"elements": [
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],
"chemical_system": "H-K-O-S-Zn",
"density": 1.8122057610949263,
"density_atomic": 0.07622734740209824,
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"volume_molar": 7.90023654927055,
"formula_full": "K4 Zn2 H24 S4 O28",
"formula_reduced": "K2ZnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -319.23737417,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -300.00137417,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:33.776000Z",
"spacegroup": 14
},
{
"id": "mp-1062935",
"created_at": "2022-09-04T14:46:32.712538Z",
"structure_string": "La1 Hg2\n1.0\n2.578425 -4.465963 0.000000\n2.578425 4.465963 0.000000\n0.000000 0.000000 3.510065\nLa Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.666667 0.333333 0.520587 Hg\n0.333333 0.666667 0.479413 Hg\n",
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"elements": [
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],
"chemical_system": "Hg-La",
"density": 11.094220987902027,
"density_atomic": 0.037111326343280834,
"volume": 80.83785452047479,
"volume_molar": 16.227231288623383,
"formula_full": "La1 Hg2",
"formula_reduced": "LaHg2",
"formula_anonymous": "AB2",
"energy": -6.98337646,
"energy_per_atom": -2.3277921533333332,
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"formation_energy": null,
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"energy_uncorrected": -6.98337646,
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"total_magnetization": 0.2116543,
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"updated_at": "2021-11-28T01:37:43.194000Z",
"spacegroup": 164
},
{
"id": "mp-756587",
"created_at": "2022-09-04T14:46:32.723555Z",
"structure_string": "Ti8 O16\n1.0\n2.973534 -5.150311 0.000000\n2.973534 5.150311 0.000000\n0.000000 0.000000 9.068326\nTi O\n8 16\ndirect\n0.168011 0.831989 0.211176 Ti\n0.663978 0.831989 0.211176 Ti\n0.336022 0.168011 0.711176 Ti\n0.831989 0.168011 0.711176 Ti\n0.333333 0.666667 0.489720 Ti\n0.168011 0.336022 0.211176 Ti\n0.666667 0.333333 0.989720 Ti\n0.831989 0.663978 0.711176 Ti\n0.171042 0.828958 0.602691 O\n0.047648 0.523824 0.338231 O\n0.333333 0.666667 0.098871 O\n0.000000 0.000000 0.312965 O\n0.000000 0.000000 0.812965 O\n0.171042 0.342084 0.602691 O\n0.476176 0.952352 0.338231 O\n0.476176 0.523824 0.338231 O\n0.342084 0.171042 0.102691 O\n0.657916 0.828958 0.602691 O\n0.523824 0.476176 0.838231 O\n0.523824 0.047648 0.838231 O\n0.666667 0.333333 0.598871 O\n0.828958 0.657916 0.102691 O\n0.952352 0.476176 0.838231 O\n0.828958 0.171042 0.102691 O\n",
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"elements": [
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"density": 3.8197632625774283,
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"updated_at": "2021-11-28T01:37:30.821000Z",
"spacegroup": 186
}
]
}