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{
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"results": [
{
"id": "mp-1102206",
"created_at": "2022-09-04T14:41:56.508366Z",
"structure_string": "Tb2 Ga8 Ni2\n1.0\n-4.142353 0.000000 0.000000\n0.000000 0.000000 -6.551403\n2.071177 -7.629878 0.000000\nTb Ga Ni\n2 8 2\ndirect\n0.881562 0.750000 0.763124 Tb\n0.118438 0.250000 0.236876 Tb\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.071765 0.750000 0.143530 Ga\n0.928235 0.250000 0.856470 Ga\n0.685287 0.551481 0.370574 Ga\n0.314713 0.448519 0.629426 Ga\n0.685287 0.948519 0.370574 Ga\n0.314713 0.051481 0.629426 Ga\n0.224987 0.750000 0.449974 Ni\n0.775013 0.250000 0.550026 Ni\n",
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{
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"structure_string": "Li4 Fe4 P8 O28\n1.0\n6.698898 4.095809 0.000000\n-6.698898 4.095809 0.000000\n0.000000 0.465372 10.638234\nLi Fe P O\n4 4 8 28\ndirect\n0.715714 0.280898 0.000175 Li\n0.719102 0.284286 0.499825 Li\n0.284286 0.719102 0.999825 Li\n0.280898 0.715714 0.500175 Li\n0.688044 0.688600 0.891226 Fe\n0.311956 0.311400 0.108774 Fe\n0.688600 0.688044 0.391226 Fe\n0.311400 0.311956 0.608774 Fe\n0.296930 0.089116 0.865623 P\n0.099195 0.319558 0.864488 P\n0.910884 0.703070 0.634377 P\n0.703070 0.910884 0.134377 P\n0.680442 0.900805 0.635512 P\n0.900805 0.680442 0.135512 P\n0.319558 0.099195 0.364488 P\n0.089116 0.296930 0.365623 P\n0.096693 0.108622 0.879351 O\n0.099753 0.707843 0.122915 O\n0.900247 0.292157 0.877085 O\n0.707843 0.099753 0.622915 O\n0.108622 0.096693 0.379351 O\n0.200474 0.403172 0.734767 O\n0.812545 0.614165 0.763971 O\n0.403172 0.200474 0.234767 O\n0.903307 0.891378 0.120649 O\n0.563570 0.764800 0.528700 O\n0.385835 0.187455 0.736029 O\n0.799526 0.596828 0.265233 O\n0.420771 0.215722 0.973465 O\n0.596828 0.799526 0.765233 O\n0.614165 0.812545 0.263971 O\n0.215722 0.420771 0.473465 O\n0.784278 0.579229 0.526535 O\n0.764800 0.563570 0.028700 O\n0.436430 0.235200 0.471300 O\n0.579229 0.784278 0.026535 O\n0.250179 0.884345 0.879769 O\n0.115655 0.749821 0.620231 O\n0.292157 0.900247 0.377085 O\n0.187455 0.385835 0.236029 O\n0.235200 0.436430 0.971300 O\n0.884345 0.250179 0.379769 O\n0.891378 0.903307 0.620649 O\n0.749821 0.115655 0.120231 O\n",
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},
{
"id": "mp-1221016",
"created_at": "2022-09-04T14:41:56.548441Z",
"structure_string": "Na2 V6 Pb8 O24\n1.0\n5.144168 -8.909961 0.000000\n5.144168 8.909961 0.000000\n0.000000 0.000000 7.412865\nNa V Pb O\n2 6 8 24\ndirect\n0.333333 0.666667 0.009103 Na\n0.666667 0.333333 0.509103 Na\n0.603639 0.623295 0.751253 V\n0.019656 0.396361 0.751253 V\n0.376705 0.980344 0.751253 V\n0.396361 0.376705 0.251253 V\n0.980344 0.603639 0.251253 V\n0.623295 0.019656 0.251253 V\n0.005119 0.747066 0.749352 Pb\n0.741947 0.994881 0.749352 Pb\n0.252934 0.258053 0.749352 Pb\n0.994881 0.252934 0.249352 Pb\n0.258053 0.005119 0.249352 Pb\n0.747066 0.741947 0.249352 Pb\n0.666667 0.333333 0.978919 Pb\n0.333333 0.666667 0.478919 Pb\n0.258477 0.914939 0.564680 O\n0.656462 0.741523 0.564680 O\n0.085061 0.343538 0.564680 O\n0.741523 0.085061 0.064680 O\n0.343538 0.258477 0.064680 O\n0.914939 0.656462 0.064680 O\n0.743699 0.082911 0.435204 O\n0.339212 0.256301 0.435204 O\n0.917089 0.660788 0.435204 O\n0.256301 0.917089 0.935204 O\n0.660788 0.743699 0.935204 O\n0.082911 0.339212 0.935204 O\n0.104097 0.594244 0.751363 O\n0.490147 0.895903 0.751363 O\n0.405756 0.509853 0.751363 O\n0.895903 0.405756 0.251363 O\n0.509853 0.104097 0.251363 O\n0.594244 0.490147 0.251363 O\n0.692604 0.516693 0.752080 O\n0.824089 0.307396 0.752080 O\n0.483307 0.175911 0.752080 O\n0.307396 0.483307 0.252080 O\n0.175911 0.692604 0.252080 O\n0.516693 0.824089 0.252080 O\n",
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"elements": [
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"formula_full": "Na2 V6 Pb8 O24",
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"spacegroup": 173
},
{
"id": "mp-1076683",
"created_at": "2022-09-04T14:41:56.551995Z",
"structure_string": "Ba12 Sr20 Co16 Cu16 O80\n1.0\n0.011557 0.011166 11.215141\n11.165494 -0.010398 0.012440\n-5.602968 16.257932 -5.599077\nBa Sr Co Cu O\n12 20 16 16 80\ndirect\n0.307814 0.058212 0.118696 Ba\n0.308788 0.557624 0.118522 Ba\n0.805003 0.058286 0.119194 Ba\n0.808372 0.554912 0.117066 Ba\n0.187698 0.943657 0.381921 Ba\n0.184538 0.938686 0.874841 Ba\n0.686744 0.433858 0.874907 Ba\n0.056186 0.312253 0.117933 Ba\n0.058095 0.810172 0.116879 Ba\n0.557112 0.309408 0.118273 Ba\n0.559166 0.811636 0.118660 Ba\n0.935332 0.687226 0.874937 Ba\n0.303396 0.059493 0.614775 Sr\n0.309594 0.559242 0.614384 Sr\n0.807231 0.058582 0.614325 Sr\n0.801880 0.558788 0.612653 Sr\n0.194470 0.444511 0.390293 Sr\n0.193836 0.439691 0.883221 Sr\n0.694057 0.444403 0.389782 Sr\n0.694597 0.944120 0.389485 Sr\n0.691467 0.942568 0.884544 Sr\n0.052414 0.305441 0.613505 Sr\n0.055561 0.802700 0.612459 Sr\n0.557388 0.305103 0.612824 Sr\n0.555349 0.802505 0.612481 Sr\n0.442865 0.195462 0.389210 Sr\n0.440402 0.191884 0.884088 Sr\n0.445204 0.695806 0.390196 Sr\n0.445207 0.693351 0.883548 Sr\n0.943342 0.195384 0.390087 Sr\n0.942030 0.193042 0.884540 Sr\n0.942442 0.693353 0.389837 Sr\n0.991494 0.997857 0.992174 Co\n0.999999 0.000792 0.504787 Co\n0.991642 0.490076 0.988041 Co\n0.002042 0.500193 0.502795 Co\n0.494070 0.994486 0.985461 Co\n0.502224 0.002321 0.504854 Co\n0.494405 0.492715 0.989062 Co\n0.500741 0.499813 0.501681 Co\n0.243104 0.245468 0.988474 Co\n0.251787 0.254408 0.505804 Co\n0.247814 0.743894 0.989788 Co\n0.252662 0.751155 0.503662 Co\n0.742764 0.242072 0.989171 Co\n0.751112 0.250982 0.502026 Co\n0.743311 0.745419 0.990199 Co\n0.750551 0.752419 0.502618 Co\n0.118840 0.111310 0.253922 Cu\n0.111980 0.102939 0.746128 Cu\n0.121327 0.603408 0.257263 Cu\n0.118895 0.594388 0.745917 Cu\n0.622716 0.110875 0.258442 Cu\n0.612321 0.094296 0.747834 Cu\n0.620913 0.607341 0.256825 Cu\n0.611186 0.602661 0.746256 Cu\n0.371558 0.399104 0.256855 Cu\n0.361094 0.397467 0.747592 Cu\n0.374322 0.898238 0.254470 Cu\n0.367368 0.899540 0.746161 Cu\n0.870262 0.398203 0.256576 Cu\n0.867873 0.391936 0.744032 Cu\n0.868924 0.897276 0.255876 Cu\n0.858118 0.903722 0.747714 Cu\n0.130887 0.136303 0.499107 O\n0.126755 0.136143 0.993117 O\n0.132349 0.632230 0.497389 O\n0.133419 0.630992 0.992497 O\n0.630423 0.132686 0.495684 O\n0.620844 0.123698 0.991607 O\n0.631919 0.632622 0.496250 O\n0.630053 0.629738 0.992920 O\n0.115056 0.383369 0.995802 O\n0.119816 0.385837 0.506248 O\n0.111192 0.885777 0.997438 O\n0.117610 0.885300 0.508090 O\n0.611188 0.377561 0.995732 O\n0.619893 0.386092 0.506496 O\n0.610885 0.880450 0.997104 O\n0.619179 0.886610 0.506797 O\n0.384367 0.116414 0.498995 O\n0.377250 0.111124 0.991105 O\n0.382226 0.613402 0.495894 O\n0.382211 0.611597 0.992204 O\n0.879826 0.113056 0.495658 O\n0.875513 0.113694 0.994401 O\n0.882284 0.613022 0.496856 O\n0.882216 0.611734 0.992916 O\n0.362429 0.364720 0.996733 O\n0.369508 0.370400 0.506136 O\n0.364009 0.863934 0.995411 O\n0.370179 0.870857 0.507897 O\n0.869388 0.365939 0.996063 O\n0.869994 0.370974 0.507061 O\n0.860397 0.866290 0.997875 O\n0.869116 0.870359 0.507311 O\n0.065237 0.082907 0.141304 O\n0.067090 0.089924 0.635032 O\n0.074197 0.582846 0.146203 O\n0.080420 0.588695 0.637021 O\n0.572142 0.083786 0.147057 O\n0.576577 0.089596 0.638507 O\n0.572740 0.580794 0.144665 O\n0.569584 0.588101 0.635002 O\n0.442424 0.410443 0.366602 O\n0.428262 0.411297 0.859618 O\n0.441221 0.908989 0.363950 O\n0.436047 0.914771 0.858672 O\n0.941453 0.409432 0.366194 O\n0.938246 0.410947 0.856723 O\n0.930228 0.906688 0.365552 O\n0.925705 0.926407 0.861276 O\n0.321815 0.314288 0.144628 O\n0.325578 0.301688 0.636363 O\n0.324628 0.811768 0.142212 O\n0.328411 0.796810 0.635755 O\n0.819679 0.313143 0.144336 O\n0.821521 0.293004 0.633308 O\n0.822347 0.812216 0.143641 O\n0.824357 0.801069 0.637802 O\n0.190328 0.205301 0.364552 O\n0.185630 0.195547 0.859220 O\n0.192922 0.696215 0.367969 O\n0.191575 0.684929 0.858334 O\n0.693032 0.207873 0.368236 O\n0.685351 0.182552 0.860311 O\n0.690763 0.705492 0.366932 O\n0.676593 0.697078 0.859621 O\n0.474094 0.045097 0.262537 O\n0.450444 0.054251 0.748211 O\n0.471558 0.543813 0.262541 O\n0.451187 0.548831 0.748647 O\n0.975939 0.039135 0.263756 O\n0.950989 0.053270 0.749198 O\n0.969728 0.543151 0.261402 O\n0.958370 0.531105 0.735954 O\n0.220365 0.463692 0.261762 O\n0.199900 0.439161 0.746502 O\n0.228030 0.979495 0.251582 O\n0.207180 0.959353 0.736441 O\n0.721189 0.468066 0.262359 O\n0.712867 0.464029 0.738690 O\n0.721834 0.971565 0.262004 O\n0.694841 0.940332 0.746492 O\n",
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"formula_full": "Ba12 Sr20 Co16 Cu16 O80",
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{
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"structure_string": "Ni2 P4 H16 O20\n1.0\n9.919680 0.000000 0.000000\n0.000000 5.339585 0.000000\n0.000000 4.847727 7.184885\nNi P H O\n2 4 16 20\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.716408 0.096214 0.164531 P\n0.216408 0.903786 0.335469 P\n0.283592 0.903786 0.835469 P\n0.783592 0.096214 0.664531 P\n0.576882 0.417812 0.660829 H\n0.076882 0.582188 0.839171 H\n0.423118 0.582188 0.339171 H\n0.923118 0.417812 0.160829 H\n0.450368 0.426510 0.764725 H\n0.950368 0.573490 0.735275 H\n0.549632 0.573490 0.235275 H\n0.049632 0.426510 0.264725 H\n0.609498 0.453906 0.903684 H\n0.109498 0.546094 0.596316 H\n0.390502 0.546094 0.096316 H\n0.890502 0.453906 0.403684 H\n0.721912 0.882017 0.013132 H\n0.221912 0.117983 0.486868 H\n0.278088 0.117983 0.986868 H\n0.778088 0.882017 0.513132 H\n0.670796 0.988330 0.360855 O\n0.170796 0.011670 0.139145 O\n0.329204 0.011670 0.639145 O\n0.829204 0.988330 0.860855 O\n0.868999 0.137992 0.135899 O\n0.368999 0.862008 0.364101 O\n0.131001 0.862008 0.864101 O\n0.631001 0.137992 0.635899 O\n0.640218 0.402819 0.028934 O\n0.140218 0.597181 0.471066 O\n0.359782 0.597181 0.971066 O\n0.859782 0.402819 0.528934 O\n0.667542 0.856494 0.122338 O\n0.167542 0.143506 0.377662 O\n0.332458 0.143506 0.877662 O\n0.832458 0.856494 0.622338 O\n0.535654 0.538998 0.705478 O\n0.035654 0.461002 0.794522 O\n0.464346 0.461002 0.294522 O\n0.964346 0.538998 0.205478 O\n",
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{
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"structure_string": "Ti1 Cd1 Pd2\n1.0\n-4.956240 6.534815 9.213601\n4.956240 -6.534815 9.213601\n4.956240 6.534815 -9.213601\nTi Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Cd\n0.000000 0.222410 0.222410 Pd\n0.000000 0.777590 0.777590 Pd\n",
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{
"id": "mp-560748",
"created_at": "2022-09-04T14:41:56.504850Z",
"structure_string": "Sb4 Cl12 F8\n1.0\n-6.671618 6.671618 3.708818\n6.671618 -6.671618 3.708818\n6.671618 6.671618 -3.708818\nSb Cl F\n4 12 8\ndirect\n0.967414 0.794641 0.734192 Sb\n0.794641 0.060449 0.827226 Sb\n0.060449 0.233223 0.265808 Sb\n0.233223 0.967414 0.172774 Sb\n0.666278 0.966396 0.583813 Cl\n0.966396 0.382583 0.300118 Cl\n0.897209 0.664497 0.153343 Cl\n0.382583 0.082465 0.416187 Cl\n0.082465 0.666278 0.699882 Cl\n0.823013 0.725065 0.500559 Cl\n0.725065 0.224506 0.902051 Cl\n0.322454 0.823013 0.097949 Cl\n0.511154 0.743866 0.846657 Cl\n0.743866 0.897209 0.232712 Cl\n0.664497 0.511154 0.767288 Cl\n0.224506 0.322454 0.499441 Cl\n0.145106 0.102294 0.199408 F\n0.465494 0.226427 0.156519 F\n0.308975 0.465494 0.239067 F\n0.226427 0.069908 0.760933 F\n0.102294 0.902886 0.957188 F\n0.945698 0.145106 0.042812 F\n0.069908 0.308975 0.843481 F\n0.902886 0.945698 0.800592 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Sb",
"density": 2.6768368540282537,
"density_atomic": 0.03634572906470815,
"volume": 660.3251776094952,
"volume_molar": 16.569046528901588,
"formula_full": "Sb4 Cl12 F8",
"formula_reduced": "SbCl3F2",
"formula_anonymous": "AB2C3",
"energy": -96.25410988,
"energy_per_atom": -4.010587911666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.19010988,
"band_gap": 1.7134,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.220000Z",
"spacegroup": 79
}
]
}