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{
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"results": [
{
"id": "mp-1210722",
"created_at": "2022-09-04T14:40:00.987258Z",
"structure_string": "Mg2 Te2 Mo2 O12\n1.0\n5.088778 0.000000 0.000000\n0.000000 5.364323 0.000000\n0.000000 0.000000 9.272860\nMg Te Mo O\n2 2 2 12\ndirect\n0.000000 0.500000 0.031940 Mg\n0.500000 0.000000 0.968060 Mg\n0.000000 0.000000 0.236203 Te\n0.500000 0.500000 0.763797 Te\n0.000000 0.000000 0.696542 Mo\n0.500000 0.500000 0.303458 Mo\n0.235890 0.676570 0.202021 O\n0.764110 0.323430 0.202021 O\n0.264110 0.176570 0.797979 O\n0.735890 0.823430 0.797979 O\n0.220203 0.171156 0.101275 O\n0.779797 0.828844 0.101275 O\n0.279797 0.671156 0.898725 O\n0.720203 0.328844 0.898725 O\n0.341191 0.289734 0.415864 O\n0.658809 0.710266 0.415864 O\n0.158809 0.789734 0.584136 O\n0.841191 0.210266 0.584136 O\n",
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"elements": [
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"volume": 253.1291308475758,
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"formula_full": "Mg2 Te2 Mo2 O12",
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},
{
"id": "mp-1245310",
"created_at": "2022-09-04T14:40:28.843547Z",
"structure_string": "Zn50 S50\n1.0\n13.982088 0.015185 -0.867798\n-0.022259 13.301776 -0.722770\n-0.885770 -0.767465 13.168028\nZn S\n50 50\ndirect\n0.275771 0.794467 0.350225 Zn\n0.460328 0.579947 0.494687 Zn\n0.018864 0.908707 0.743159 Zn\n0.575897 0.438499 0.255478 Zn\n0.254316 0.846644 0.548572 Zn\n0.488618 0.969207 0.231909 Zn\n0.775748 0.835810 0.369497 Zn\n0.312018 0.116274 0.302696 Zn\n0.471480 0.490940 0.970954 Zn\n0.847076 0.790443 0.110421 Zn\n0.672626 0.389527 0.794472 Zn\n0.565646 0.987547 0.978598 Zn\n0.213435 0.188140 0.530117 Zn\n0.646736 0.095862 0.830709 Zn\n0.773555 0.851058 0.750080 Zn\n0.659745 0.685194 0.157882 Zn\n0.220242 0.702831 0.804076 Zn\n0.056527 0.049119 0.658792 Zn\n0.244422 0.246645 0.905182 Zn\n0.930261 0.444686 0.877968 Zn\n0.346797 0.075838 0.002779 Zn\n0.197469 0.994816 0.802387 Zn\n0.581688 0.461289 0.562797 Zn\n0.423757 0.812510 0.782416 Zn\n0.733945 0.616111 0.493987 Zn\n0.105712 0.821762 0.008871 Zn\n0.549813 0.262249 0.026171 Zn\n0.889704 0.270175 0.311702 Zn\n0.002722 0.360640 0.623489 Zn\n0.437132 0.202624 0.732875 Zn\n0.821927 0.578493 0.659334 Zn\n0.400508 0.910745 0.477036 Zn\n0.950879 0.047303 0.155446 Zn\n0.445265 0.254883 0.159934 Zn\n0.499957 0.589063 0.695445 Zn\n0.515932 0.740684 0.925835 Zn\n0.553238 0.908575 0.606245 Zn\n0.318190 0.530261 0.349716 Zn\n0.171331 0.518494 0.909284 Zn\n0.002563 0.024526 0.421310 Zn\n0.721865 0.615200 0.897861 Zn\n0.569457 0.829707 0.420341 Zn\n0.279892 0.388731 0.104949 Zn\n0.981590 0.775888 0.324871 Zn\n0.286058 0.598907 0.532249 Zn\n0.130259 0.344915 0.277261 Zn\n0.001277 0.006932 0.940716 Zn\n0.005773 0.298912 0.068796 Zn\n0.783130 0.422253 0.525796 Zn\n0.441634 0.269588 0.427352 Zn\n0.439665 0.946524 0.053201 S\n0.720207 0.247563 0.082630 S\n0.129993 0.700694 0.344425 S\n0.107116 0.202027 0.773887 S\n0.198725 0.477663 0.217648 S\n0.165047 0.977644 0.970929 S\n0.995562 0.870781 0.132968 S\n0.827098 0.700073 0.246684 S\n0.711403 0.003762 0.687556 S\n0.909105 0.138288 0.653347 S\n0.924949 0.858234 0.855125 S\n0.541022 0.945765 0.791271 S\n0.261290 0.845325 0.733500 S\n0.561875 0.540260 0.124121 S\n0.721891 0.687204 0.746975 S\n0.972394 0.371501 0.221452 S\n0.707541 0.070500 0.000429 S\n0.784296 0.457870 0.931296 S\n0.456838 0.731020 0.623387 S\n0.071394 0.391070 0.956592 S\n0.504208 0.668037 0.362812 S\n0.558787 0.526597 0.841462 S\n0.340639 0.943982 0.301126 S\n0.929462 0.879263 0.453053 S\n0.268423 0.208483 0.089088 S\n0.148490 0.025586 0.524003 S\n0.372641 0.673148 0.268964 S\n0.476912 0.146337 0.291727 S\n0.704370 0.479541 0.373985 S\n0.153559 0.542841 0.728424 S\n0.695860 0.758344 0.013178 S\n0.153026 0.292151 0.668431 S\n0.337345 0.115915 0.830620 S\n0.897832 0.096236 0.305707 S\n0.384360 0.209975 0.565184 S\n0.187772 0.208329 0.353807 S\n0.714203 0.785540 0.516321 S\n0.622305 0.866142 0.266141 S\n0.680975 0.340499 0.621518 S\n0.305069 0.566897 0.705443 S\n0.317881 0.419481 0.945286 S\n0.146342 0.701472 0.505845 S\n0.958316 0.501680 0.729879 S\n0.203936 0.690170 0.974402 S\n0.712610 0.290110 0.231301 S\n0.787573 0.066577 0.579252 S\n0.433236 0.390159 0.312063 S\n0.922490 0.370143 0.469120 S\n0.573288 0.253534 0.840639 S\n0.936878 0.141149 0.019639 S\n",
"nsites": 100,
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"elements": [
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"chemical_system": "S-Zn",
"density": 3.3289391261691526,
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"volume": 2431.0955959719145,
"volume_molar": 14.64039987995896,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.54527958,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:05.370000Z",
"spacegroup": 1
},
{
"id": "mp-1443628",
"created_at": "2022-09-04T14:40:39.535772Z",
"structure_string": "Mg2 V2 F8\n1.0\n5.135712 0.000000 0.000000\n-0.095272 5.536076 0.000000\n-1.825191 -1.984397 5.153197\nMg V F\n2 2 8\ndirect\n0.739629 0.678224 0.483025 Mg\n0.260371 0.321776 0.516975 Mg\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.147089 0.666511 0.743069 F\n0.297542 0.015148 0.257486 F\n0.852911 0.333489 0.256931 F\n0.341778 0.535602 0.309816 F\n0.702458 0.984852 0.742514 F\n0.213472 0.213067 0.795575 F\n0.658222 0.464398 0.690184 F\n0.786528 0.786933 0.204425 F\n",
"nsites": 12,
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"elements": [
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"V",
"F"
],
"chemical_system": "F-Mg-V",
"density": 3.428203827681524,
"density_atomic": 0.08190337455793052,
"volume": 146.51410964162852,
"volume_molar": 7.352738263233,
"formula_full": "Mg2 V2 F8",
"formula_reduced": "MgVF4",
"formula_anonymous": "ABC4",
"energy": -76.47548561,
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"spacegroup": 2
},
{
"id": "mp-15791",
"created_at": "2022-09-04T14:39:48.203081Z",
"structure_string": "Li1 Er1 S2\n1.0\n6.266678 -1.937501 0.000000\n6.266678 1.937501 0.000000\n5.667651 0.000000 3.301954\nLi Er S\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.749754 0.749754 0.749754 S\n0.250246 0.250246 0.250246 S\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.9356855217514575,
"density_atomic": 0.04988611248160633,
"volume": 80.18263602871146,
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"formula_full": "Li1 Er1 S2",
"formula_reduced": "LiErS2",
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"spacegroup": 166
},
{
"id": "mp-1182486",
"created_at": "2022-09-04T14:39:22.368467Z",
"structure_string": "Ba2 H32 O20\n1.0\n4.572814 4.492508 0.000000\n-4.572814 4.492508 0.000000\n0.000000 0.676210 11.729623\nBa H O\n2 32 20\ndirect\n0.982166 0.007002 0.494272 Ba\n0.007002 0.982166 0.994272 Ba\n0.723042 0.414639 0.394833 H\n0.963307 0.467888 0.360159 H\n0.221514 0.733144 0.281388 H\n0.284376 0.610854 0.394721 H\n0.396359 0.293588 0.395623 H\n0.283389 0.202099 0.286905 H\n0.592545 0.737217 0.398140 H\n0.534604 0.971927 0.366088 H\n0.202099 0.283389 0.786905 H\n0.293588 0.396359 0.895623 H\n0.737217 0.592545 0.898140 H\n0.971927 0.534604 0.866088 H\n0.733144 0.221514 0.781388 H\n0.610854 0.284376 0.894721 H\n0.414639 0.723042 0.894833 H\n0.467888 0.963307 0.860159 H\n0.268532 0.603878 0.607033 H\n0.124395 0.694028 0.707576 H\n0.696791 0.385393 0.611695 H\n0.931442 0.431620 0.641540 H\n0.641913 0.858710 0.713500 H\n0.583203 0.722261 0.609762 H\n0.369001 0.057973 0.662835 H\n0.360445 0.293217 0.614688 H\n0.858710 0.641913 0.213500 H\n0.722261 0.583203 0.109762 H\n0.057973 0.369001 0.162835 H\n0.293217 0.360445 0.114688 H\n0.431620 0.931442 0.141540 H\n0.385393 0.696791 0.111695 H\n0.603878 0.268532 0.107033 H\n0.694028 0.124395 0.207576 H\n0.495542 0.503798 0.443341 O\n0.503798 0.495542 0.943341 O\n0.486197 0.496750 0.570650 O\n0.496750 0.486197 0.070650 O\n0.856175 0.354536 0.360814 O\n0.161537 0.678377 0.356728 O\n0.335201 0.161207 0.362929 O\n0.654654 0.875550 0.368374 O\n0.161207 0.335201 0.862929 O\n0.875550 0.654654 0.868374 O\n0.678377 0.161537 0.856728 O\n0.354536 0.856175 0.860814 O\n0.124065 0.661593 0.627001 O\n0.826623 0.316814 0.641473 O\n0.634953 0.865869 0.630591 O\n0.270733 0.171905 0.650905 O\n0.865869 0.634953 0.130591 O\n0.171905 0.270733 0.150905 O\n0.316814 0.826623 0.141473 O\n0.661593 0.124065 0.127001 O\n",
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"density": 2.1600221584626826,
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"volume": 481.9327558562095,
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"formula_full": "Ba2 H32 O20",
"formula_reduced": "Ba(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.54201059,
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"updated_at": "2021-11-28T01:34:34.820000Z",
"spacegroup": 9
},
{
"id": "mp-1517453",
"created_at": "2022-09-04T14:40:16.099792Z",
"structure_string": "Na1 Sr1 Sm1 Se1 O6\n1.0\n-0.000000 -4.078738 -4.078738\n4.078738 0.000000 -4.078738\n4.078738 -4.078738 -0.000000\nNa Sr Sm Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n-0.000000 0.000000 0.000000 Se\n0.776532 0.223468 0.223468 O\n0.223468 0.776532 0.776532 O\n0.776532 0.223468 0.776532 O\n0.223468 0.776532 0.223468 O\n0.776532 0.776532 0.223468 O\n0.223468 0.223468 0.776532 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Na-O-Se-Sm-Sr",
"density": 5.334019704977258,
"density_atomic": 0.07368728870795328,
"volume": 135.70861644310534,
"volume_molar": 8.172563905652309,
"formula_full": "Na1 Sr1 Sm1 Se1 O6",
"formula_reduced": "NaSrSmSeO6",
"formula_anonymous": "ABCDE6",
"energy": -64.80359235,
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"updated_at": "2021-11-28T01:34:49.664000Z",
"spacegroup": 216
},
{
"id": "mp-755500",
"created_at": "2022-09-04T14:39:13.088703Z",
"structure_string": "Li8 Al2 Cr6 O16\n1.0\n-0.000807 5.066302 -0.000505\n7.330095 0.842761 4.862083\n4.397421 -0.844623 -4.860794\nLi Al Cr O\n8 2 6 16\ndirect\n0.002206 0.499078 0.499516 Li\n0.002130 0.999079 0.999516 Li\n0.497846 0.875925 0.875469 Li\n0.497784 0.375928 0.375432 Li\n0.498725 0.124465 0.123799 Li\n0.498697 0.624469 0.623832 Li\n0.001317 0.250552 0.251118 Li\n0.001302 0.750549 0.751168 Li\n0.249956 0.687485 0.187508 Al\n0.250023 0.187478 0.687495 Al\n0.250061 0.437479 0.937489 Cr\n0.750225 0.810914 0.311698 Cr\n0.749717 0.064087 0.563303 Cr\n0.249952 0.937477 0.437554 Cr\n0.750291 0.310994 0.811580 Cr\n0.749760 0.564059 0.063375 Cr\n0.126802 0.224572 0.946146 O\n0.126780 0.724531 0.446230 O\n0.373228 0.650435 0.928861 O\n0.373172 0.150432 0.428818 O\n0.374070 0.389849 0.670342 O\n0.374037 0.889817 0.170424 O\n0.125970 0.485137 0.204626 O\n0.125908 0.985161 0.704652 O\n0.624101 0.352151 0.080277 O\n0.624036 0.852175 0.580354 O\n0.875970 0.522904 0.794669 O\n0.875899 0.022830 0.294663 O\n0.605970 0.604067 0.325967 O\n0.606029 0.104170 0.825876 O\n0.893986 0.770848 0.049180 O\n0.894046 0.270900 0.549063 O\n",
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"elements": [
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"volume": 288.83845223168044,
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"formula_full": "Li8 Al2 Cr6 O16",
"formula_reduced": "Li4AlCr3O8",
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"energy": -242.10770751,
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"spacegroup": 2
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{
"id": "mp-1033179",
"created_at": "2022-09-04T14:40:11.863598Z",
"structure_string": "Mg6 Bi1 B1 O8\n1.0\n8.943887 0.000000 0.000000\n-0.000000 4.458721 0.000000\n0.000000 0.000000 4.458721\nMg Bi B O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.224296 0.000000 0.500000 Mg\n0.775704 -0.000000 0.500000 Mg\n0.224296 0.500000 0.000000 Mg\n0.775704 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Bi\n0.000000 0.000000 -0.000000 B\n0.232553 0.000000 0.000000 O\n0.767447 0.000000 -0.000000 O\n0.251146 0.500000 0.500000 O\n0.748854 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"volume": 177.80619933523786,
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"formula_full": "Mg6 Bi1 B1 O8",
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{
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