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{
"id": "mp-707772",
"created_at": "2022-09-04T14:45:25.221523Z",
"structure_string": "Te2 P4 H32 N4 O26\n1.0\n7.571700 0.000000 0.000000\n-3.618638 7.864556 0.000000\n-0.135359 -3.245177 11.454138\nTe P H N O\n2 4 32 4 26\ndirect\n0.818793 0.215918 0.833194 Te\n0.181207 0.784082 0.166806 Te\n0.959334 0.702348 0.593399 P\n0.040666 0.297652 0.406601 P\n0.279816 0.583915 0.610765 P\n0.720184 0.416085 0.389235 P\n0.943360 0.988620 0.742166 H\n0.056640 0.011380 0.257834 H\n0.080639 0.656581 0.953277 H\n0.919361 0.343419 0.046723 H\n0.555111 0.911733 0.745012 H\n0.444889 0.088267 0.254988 H\n0.123196 0.452737 0.792303 H\n0.876804 0.547263 0.207697 H\n0.823676 0.206854 0.617341 H\n0.176324 0.793146 0.382659 H\n0.659858 0.427883 0.858396 H\n0.340142 0.572117 0.141604 H\n0.515427 0.556647 0.782530 H\n0.484573 0.443353 0.217470 H\n0.743319 0.655204 0.780243 H\n0.256681 0.344796 0.219757 H\n0.310365 0.256331 0.622434 H\n0.689635 0.743669 0.377566 H\n0.596816 0.812042 0.499347 H\n0.403184 0.187958 0.500653 H\n0.477715 0.172345 0.626915 H\n0.522285 0.827655 0.373085 H\n0.241336 0.034806 0.562745 H\n0.758664 0.965194 0.437255 H\n0.256982 0.018146 0.967462 H\n0.743018 0.981854 0.032538 H\n0.721599 0.776512 0.969931 H\n0.278401 0.223488 0.030069 H\n0.418834 0.196746 0.927129 H\n0.581166 0.803254 0.072871 H\n0.173743 0.121685 0.888425 H\n0.826257 0.878315 0.111575 H\n0.644444 0.837506 0.420947 N\n0.355556 0.162494 0.579053 N\n0.720251 0.862675 0.047363 N\n0.279749 0.137325 0.952637 N\n0.005730 0.121522 0.776428 O\n0.994270 0.878478 0.223572 O\n0.895553 0.226133 0.992865 O\n0.104447 0.773867 0.007135 O\n0.610615 0.986711 0.827308 O\n0.389385 0.013289 0.172692 O\n0.969599 0.547768 0.148489 O\n0.030401 0.452232 0.851511 O\n0.724626 0.194364 0.672943 O\n0.275374 0.805636 0.327057 O\n0.644760 0.322958 0.889239 O\n0.355240 0.677042 0.110761 O\n0.925179 0.403451 0.371669 O\n0.074821 0.596549 0.628331 O\n0.758311 0.536029 0.523049 O\n0.241689 0.463971 0.476951 O\n0.901311 0.784154 0.704400 O\n0.098689 0.215846 0.295600 O\n0.064487 0.814606 0.515567 O\n0.935513 0.185394 0.484433 O\n0.554016 0.241261 0.383544 O\n0.445984 0.758739 0.616456 O\n0.706472 0.521254 0.307455 O\n0.293528 0.478746 0.692545 O\n0.644198 0.590761 0.827014 O\n0.355802 0.409239 0.172986 O\n",
"nsites": 68,
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"elements": [
"Te",
"P",
"H",
"N",
"O"
],
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"density": 2.150586769888427,
"density_atomic": 0.09969626629586971,
"volume": 682.0716815832967,
"volume_molar": 6.040487757212518,
"formula_full": "Te2 P4 H32 N4 O26",
"formula_reduced": "TeP2H16N2O13",
"formula_anonymous": "AB2C2D13E16",
"energy": -394.82016109,
"energy_per_atom": -5.806178839558823,
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"band_gap": 3.7525,
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"updated_at": "2021-11-28T01:37:00.077000Z",
"spacegroup": 2
},
{
"id": "mp-772035",
"created_at": "2022-09-04T14:45:27.930744Z",
"structure_string": "Ba8 La8 Cl40\n1.0\n15.773855 0.000000 0.000000\n0.000000 10.023854 0.000000\n0.000000 2.347725 10.272991\nBa La Cl\n8 8 40\ndirect\n0.970328 0.784041 0.701264 Ba\n0.517181 0.715106 0.674703 Ba\n0.529672 0.784041 0.201264 Ba\n0.982819 0.715106 0.174703 Ba\n0.017181 0.284894 0.825297 Ba\n0.470328 0.215959 0.798736 Ba\n0.482819 0.284894 0.325297 Ba\n0.029672 0.215959 0.298736 Ba\n0.234738 0.985496 0.610928 La\n0.265262 0.985496 0.110928 La\n0.257366 0.561906 0.962144 La\n0.242634 0.561906 0.462144 La\n0.757366 0.438094 0.537856 La\n0.742634 0.438094 0.037856 La\n0.734738 0.014504 0.889072 La\n0.765262 0.014504 0.389072 La\n0.915885 0.941947 0.929393 Cl\n0.561681 0.915511 0.877021 Cl\n0.584115 0.941947 0.429393 Cl\n0.789292 0.922885 0.666050 Cl\n0.938319 0.915511 0.377021 Cl\n0.147005 0.804411 0.854700 Cl\n0.710708 0.922885 0.166050 Cl\n0.742937 0.724310 0.966816 Cl\n0.352995 0.804411 0.354700 Cl\n0.134336 0.780432 0.518049 Cl\n0.321064 0.731355 0.696044 Cl\n0.757063 0.724310 0.466816 Cl\n0.365664 0.780432 0.018049 Cl\n0.178936 0.731355 0.196044 Cl\n0.672362 0.522902 0.760527 Cl\n0.908151 0.529144 0.935078 Cl\n0.423454 0.478235 0.895841 Cl\n0.923454 0.521765 0.604159 Cl\n0.408151 0.470856 0.564922 Cl\n0.172362 0.477098 0.739473 Cl\n0.827638 0.522902 0.260527 Cl\n0.591849 0.529144 0.435078 Cl\n0.076546 0.478235 0.395841 Cl\n0.576546 0.521765 0.104159 Cl\n0.091849 0.470856 0.064922 Cl\n0.327638 0.477098 0.239473 Cl\n0.821064 0.268645 0.803956 Cl\n0.634336 0.219568 0.981951 Cl\n0.242937 0.275690 0.533184 Cl\n0.678936 0.268645 0.303956 Cl\n0.865664 0.219568 0.481951 Cl\n0.647005 0.195589 0.645300 Cl\n0.257063 0.275690 0.033184 Cl\n0.289292 0.077115 0.833950 Cl\n0.852995 0.195589 0.145300 Cl\n0.061681 0.084489 0.622979 Cl\n0.210708 0.077115 0.333950 Cl\n0.415885 0.058053 0.570607 Cl\n0.438319 0.084489 0.122979 Cl\n0.084115 0.058053 0.070607 Cl\n",
"nsites": 56,
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"elements": [
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"Cl"
],
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"volume": 1624.3121180719716,
"volume_molar": 17.4675646664342,
"formula_full": "Ba8 La8 Cl40",
"formula_reduced": "BaLaCl5",
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"updated_at": "2021-11-28T01:37:11.099000Z",
"spacegroup": 14
},
{
"id": "mp-1042908",
"created_at": "2022-09-04T14:45:32.166828Z",
"structure_string": "Ca3 V6 Fe4 O24\n1.0\n6.879780 0.000000 0.000000\n-2.078928 8.376752 0.000000\n-2.799686 -3.527505 9.042638\nCa V Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Ca\n0.291238 0.306428 0.795734 Ca\n0.708762 0.693572 0.204266 Ca\n0.786990 0.336444 0.738713 V\n0.213010 0.663556 0.261287 V\n0.888047 0.905211 0.666366 V\n0.397015 0.744226 0.863629 V\n0.111953 0.094789 0.333634 V\n0.602985 0.255774 0.136371 V\n0.374731 0.955920 0.601272 Fe\n0.625269 0.044080 0.398728 Fe\n0.046702 0.210476 0.028043 Fe\n0.953298 0.789524 0.971957 Fe\n0.841741 0.698541 0.580815 O\n0.158259 0.301459 0.419185 O\n0.252527 0.537065 0.736953 O\n0.747473 0.462935 0.263047 O\n0.792520 0.284104 0.557944 O\n0.207480 0.715896 0.442056 O\n0.665142 0.960594 0.575301 O\n0.334858 0.039406 0.424699 O\n0.644499 0.743800 0.981136 O\n0.355501 0.256200 0.018864 O\n0.462197 0.786609 0.272852 O\n0.537803 0.213391 0.727148 O\n0.124845 0.017234 0.648709 O\n0.072072 0.054240 0.143462 O\n0.927928 0.945760 0.856538 O\n0.568194 0.128755 0.239873 O\n0.431806 0.871245 0.760127 O\n0.178116 0.452618 0.181315 O\n0.821884 0.547382 0.818685 O\n0.985719 0.280543 0.850310 O\n0.014281 0.719457 0.149690 O\n0.237207 0.797150 0.961290 O\n0.762793 0.202850 0.038710 O\n0.875155 0.982766 0.351291 O\n",
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"elements": [
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],
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"formula_full": "Ca3 V6 Fe4 O24",
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},
{
"id": "mp-1245082",
"created_at": "2022-09-04T14:45:36.517396Z",
"structure_string": "Zn50 S50\n1.0\n13.359083 0.089887 -0.229538\n0.092171 13.974025 -1.188842\n-0.203894 -1.128437 12.999354\nZn S\n50 50\ndirect\n0.424873 0.707680 0.850905 Zn\n0.199783 0.082155 0.740201 Zn\n0.508225 0.447251 0.884043 Zn\n0.279962 0.198165 0.535978 Zn\n0.070076 0.975469 0.117025 Zn\n0.805134 0.490191 0.530760 Zn\n0.081634 0.199725 0.835308 Zn\n0.576028 0.807938 0.834462 Zn\n0.925850 0.401803 0.889484 Zn\n0.249820 0.285222 0.825749 Zn\n0.656949 0.143784 0.078146 Zn\n0.900158 0.863338 0.090495 Zn\n0.345422 0.706646 0.545524 Zn\n0.196261 0.930998 0.457738 Zn\n0.936815 0.772947 0.582310 Zn\n0.721597 0.164023 0.841977 Zn\n0.481285 0.290650 0.502384 Zn\n0.861340 0.110454 0.270070 Zn\n0.532934 0.879206 0.056920 Zn\n0.084549 0.314146 0.711101 Zn\n0.370232 0.875807 0.647901 Zn\n0.502203 0.873933 0.362494 Zn\n0.919927 0.223479 0.698567 Zn\n0.730530 0.906945 0.681701 Zn\n0.390627 0.093165 0.325183 Zn\n0.412423 0.906088 0.908074 Zn\n0.135342 0.888364 0.961713 Zn\n0.534450 0.615317 0.716784 Zn\n0.545365 0.091896 0.557232 Zn\n0.806588 0.932247 0.957889 Zn\n0.600765 0.495128 0.146173 Zn\n0.010847 0.618785 0.822104 Zn\n0.496529 0.107875 0.789490 Zn\n0.919978 0.169183 0.059917 Zn\n0.299788 0.957588 0.235349 Zn\n0.023493 0.031951 0.823507 Zn\n0.815251 0.376199 0.287786 Zn\n0.741887 0.429178 0.702077 Zn\n0.234802 0.486755 0.601086 Zn\n0.730855 0.554905 0.954189 Zn\n0.131210 0.627886 0.516969 Zn\n0.760422 0.313190 0.531924 Zn\n0.224802 0.497861 0.976704 Zn\n0.744210 0.768763 0.470637 Zn\n0.094425 0.363797 0.122591 Zn\n0.565343 0.615446 0.364415 Zn\n0.118208 0.492633 0.261155 Zn\n0.414456 0.667735 0.144718 Zn\n0.131370 0.755375 0.316343 Zn\n0.254158 0.758145 0.722064 Zn\n0.527122 0.690984 0.571283 S\n0.017429 0.123093 0.191733 S\n0.432614 0.834021 0.183828 S\n0.973223 0.602420 0.134860 S\n0.238406 0.644010 0.094150 S\n0.347686 0.249124 0.391613 S\n0.782567 0.230382 0.174593 S\n0.485738 0.619805 0.979036 S\n0.461914 0.541981 0.232863 S\n0.963354 0.774899 0.768477 S\n0.642602 0.056762 0.697321 S\n0.816185 0.158332 0.553072 S\n0.617416 0.340885 0.414079 S\n0.280527 0.792248 0.910035 S\n0.153797 0.616952 0.698075 S\n0.835057 0.901621 0.548002 S\n0.138732 0.905752 0.276412 S\n0.940236 0.416421 0.418763 S\n0.547530 0.834678 0.639731 S\n0.771622 0.964998 0.232745 S\n0.794222 0.302449 0.804410 S\n0.740358 0.827033 0.820574 S\n0.863308 0.070990 0.903090 S\n0.854695 0.506232 0.108622 S\n0.645975 0.422545 0.988932 S\n0.172239 0.076430 0.563854 S\n0.546061 0.037071 0.388030 S\n0.006695 0.546033 0.390178 S\n0.562625 0.457034 0.717903 S\n0.634516 0.491294 0.457568 S\n0.576652 0.189600 0.941588 S\n0.843709 0.537638 0.823990 S\n0.631563 0.757604 0.339289 S\n0.290225 0.557568 0.467469 S\n0.088198 0.783087 0.490136 S\n0.006030 0.283209 0.984636 S\n0.760763 0.523090 0.239531 S\n0.175579 0.338150 0.578992 S\n0.899406 0.201242 0.434324 S\n0.958336 0.700857 0.035635 S\n0.223713 0.622136 0.249681 S\n0.357097 0.009600 0.787941 S\n0.352984 0.849551 0.459156 S\n0.680539 0.982357 0.102718 S\n0.814835 0.654455 0.559766 S\n0.439350 0.209804 0.644887 S\n0.084192 0.471043 0.865081 S\n0.082172 0.871145 0.778705 S\n0.352630 0.390480 0.930450 S\n0.621111 0.692113 0.990843 S\n",
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"formula_full": "Zn50 S50",
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"spacegroup": 1
},
{
"id": "mp-673098",
"created_at": "2022-09-04T14:45:28.306308Z",
"structure_string": "Li2 Bi2 P8 O24\n1.0\n8.543586 0.000000 0.000000\n0.000000 7.220768 0.000000\n0.000000 0.316959 7.984500\nLi Bi P O\n2 2 8 24\ndirect\n0.868359 0.334251 0.385552 Li\n0.368359 0.665749 0.614448 Li\n0.745555 0.770866 0.231590 Bi\n0.245555 0.229134 0.768410 Bi\n0.667295 0.101083 0.887044 P\n0.374819 0.566596 0.094280 P\n0.874819 0.433404 0.905720 P\n0.887503 0.014270 0.600075 P\n0.503440 0.376813 0.401310 P\n0.167295 0.898917 0.112956 P\n0.003440 0.623187 0.598690 P\n0.387503 0.985730 0.399925 P\n0.501745 0.159066 0.374263 O\n0.985511 0.188682 0.590337 O\n0.372631 0.450193 0.271157 O\n0.847032 0.565925 0.042323 O\n0.780629 0.994420 0.452876 O\n0.294685 0.004622 0.224705 O\n0.794685 0.995378 0.775295 O\n0.694520 0.030370 0.064663 O\n0.507976 0.087050 0.810362 O\n0.280629 0.005580 0.547124 O\n0.447657 0.418637 0.574033 O\n0.164223 0.558914 0.652187 O\n0.001745 0.840934 0.625737 O\n0.947657 0.581363 0.425967 O\n0.217118 0.683470 0.125362 O\n0.194520 0.969630 0.935337 O\n0.007976 0.912950 0.189638 O\n0.872631 0.549807 0.728843 O\n0.664223 0.441086 0.347813 O\n0.515501 0.689838 0.075196 O\n0.347032 0.434075 0.957677 O\n0.717118 0.316530 0.874638 O\n0.485511 0.811318 0.409663 O\n0.015501 0.310162 0.924804 O\n",
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{
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