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{
"id": "mp-1210855",
"created_at": "2022-09-04T14:39:49.053937Z",
"structure_string": "Mg8 Cu2\n1.0\n-4.954422 -4.954422 0.000000\n-4.954422 0.000000 -4.954422\n0.000000 -4.954422 -4.954422\nMg Cu\n8 2\ndirect\n0.607438 0.607438 0.607438 Mg\n0.177685 0.607438 0.607438 Mg\n0.607438 0.177685 0.607438 Mg\n0.572315 0.142562 0.142562 Mg\n0.142562 0.142562 0.142562 Mg\n0.607438 0.607438 0.177685 Mg\n0.142562 0.572315 0.142562 Mg\n0.142562 0.142562 0.572315 Mg\n0.000000 0.000000 0.000000 Cu\n0.750000 0.750000 0.750000 Cu\n",
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{
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"structure_string": "Sr6 Dy2 Rh2 O12\n1.0\n4.759025 -4.940887 0.000000\n4.759025 4.940887 0.000000\n-0.370672 0.000000 6.850057\nSr Dy Rh O\n6 2 2 12\ndirect\n0.881256 0.618744 0.250000 Sr\n0.618744 0.250000 0.881256 Sr\n0.250000 0.881256 0.618744 Sr\n0.118744 0.381256 0.750000 Sr\n0.750000 0.118744 0.381256 Sr\n0.381256 0.750000 0.118744 Sr\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.590462 0.792141 0.456369 O\n0.456369 0.590462 0.792141 O\n0.792141 0.456369 0.590462 O\n0.909538 0.043631 0.707859 O\n0.707859 0.909538 0.043631 O\n0.043631 0.707859 0.909538 O\n0.409538 0.207859 0.543631 O\n0.543631 0.409538 0.207859 O\n0.207859 0.543631 0.409538 O\n0.090462 0.956369 0.292141 O\n0.956369 0.292141 0.090462 O\n0.292141 0.090462 0.956369 O\n",
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"updated_at": "2021-11-28T01:34:39.748000Z",
"spacegroup": 167
},
{
"id": "mp-1214607",
"created_at": "2022-09-04T14:39:49.079813Z",
"structure_string": "C64 Cl80\n1.0\n10.065057 0.000000 0.000000\n-0.000000 16.686246 0.000000\n0.000000 0.000000 18.809136\nC Cl\n64 80\ndirect\n0.164235 0.034875 0.336269 C\n0.835765 0.965125 0.663731 C\n0.335765 0.965125 0.836269 C\n0.835765 0.534875 0.163731 C\n0.664235 0.034875 0.163731 C\n0.164235 0.465125 0.836269 C\n0.664235 0.465125 0.663731 C\n0.335765 0.534875 0.336269 C\n0.071420 0.141694 0.248669 C\n0.928580 0.858306 0.751331 C\n0.428580 0.858306 0.748669 C\n0.928580 0.641694 0.251331 C\n0.571420 0.141694 0.251331 C\n0.071420 0.358306 0.748669 C\n0.571420 0.358306 0.751331 C\n0.428580 0.641694 0.248669 C\n0.156661 0.054824 0.131411 C\n0.843339 0.945176 0.868589 C\n0.343339 0.945176 0.631411 C\n0.843339 0.554824 0.368589 C\n0.656661 0.054824 0.368589 C\n0.156661 0.445176 0.631411 C\n0.656661 0.445176 0.868589 C\n0.343339 0.554824 0.131411 C\n0.135808 0.138352 0.122610 C\n0.864192 0.861648 0.877390 C\n0.364192 0.861648 0.622610 C\n0.864192 0.638352 0.377390 C\n0.635808 0.138352 0.377390 C\n0.135808 0.361648 0.622610 C\n0.635808 0.361648 0.877390 C\n0.364192 0.638352 0.122610 C\n0.132628 0.066206 0.261120 C\n0.867372 0.933794 0.738880 C\n0.367372 0.933794 0.761120 C\n0.867372 0.566206 0.238880 C\n0.632628 0.066206 0.238880 C\n0.132628 0.433794 0.761120 C\n0.632628 0.433794 0.738880 C\n0.367372 0.566206 0.261120 C\n0.154286 0.019381 0.199407 C\n0.845714 0.980619 0.800593 C\n0.345714 0.980619 0.699407 C\n0.845714 0.519381 0.300593 C\n0.654286 0.019381 0.300593 C\n0.154286 0.480619 0.699407 C\n0.654286 0.480619 0.800593 C\n0.345714 0.519381 0.199407 C\n0.072243 0.176947 0.180464 C\n0.927757 0.823053 0.819536 C\n0.427757 0.823053 0.680464 C\n0.927757 0.676947 0.319536 C\n0.572243 0.176947 0.319536 C\n0.072243 0.323053 0.680464 C\n0.572243 0.323053 0.819536 C\n0.427757 0.676947 0.180464 C\n0.172219 0.181859 0.053144 C\n0.827781 0.818141 0.946856 C\n0.327781 0.818141 0.553144 C\n0.827781 0.681859 0.446856 C\n0.672219 0.181859 0.446856 C\n0.172219 0.318141 0.553144 C\n0.672219 0.318141 0.946856 C\n0.327781 0.681859 0.053144 C\n0.477394 0.482389 0.371076 Cl\n0.522606 0.517611 0.628924 Cl\n0.022606 0.517611 0.871076 Cl\n0.522606 0.982389 0.128924 Cl\n0.977394 0.482389 0.128924 Cl\n0.477394 0.017611 0.871076 Cl\n0.977394 0.017611 0.628924 Cl\n0.022606 0.982389 0.371076 Cl\n0.036573 0.323762 0.492106 Cl\n0.963427 0.676238 0.507894 Cl\n0.463427 0.676238 0.992106 Cl\n0.963427 0.823762 0.007894 Cl\n0.536573 0.323762 0.007894 Cl\n0.036573 0.176238 0.992106 Cl\n0.536573 0.176238 0.507894 Cl\n0.463427 0.823762 0.492106 Cl\n0.193421 0.469790 0.338289 Cl\n0.806579 0.530210 0.661711 Cl\n0.306579 0.530210 0.838289 Cl\n0.806579 0.969790 0.161711 Cl\n0.693421 0.469790 0.161711 Cl\n0.193421 0.030210 0.838289 Cl\n0.693421 0.030210 0.661711 Cl\n0.306579 0.969790 0.338289 Cl\n0.482225 0.263423 0.331209 Cl\n0.517775 0.736577 0.668791 Cl\n0.017775 0.736577 0.831209 Cl\n0.517775 0.763423 0.168791 Cl\n0.982225 0.263423 0.168791 Cl\n0.482225 0.236577 0.831209 Cl\n0.982225 0.236577 0.668791 Cl\n0.017775 0.763423 0.331209 Cl\n0.319421 0.142744 0.012578 Cl\n0.680579 0.857256 0.987422 Cl\n0.180579 0.857256 0.512578 Cl\n0.680579 0.642744 0.487422 Cl\n0.819421 0.142744 0.487422 Cl\n0.319421 0.357256 0.512578 Cl\n0.819421 0.357256 0.987422 Cl\n0.180579 0.642744 0.012578 Cl\n0.327555 0.492846 0.059125 Cl\n0.672445 0.507154 0.940875 Cl\n0.172445 0.507154 0.559125 Cl\n0.672445 0.992846 0.440875 Cl\n0.827555 0.492846 0.440875 Cl\n0.327555 0.007154 0.559125 Cl\n0.827555 0.007154 0.940875 Cl\n0.172445 0.992846 0.059125 Cl\n0.213461 0.285599 0.067727 Cl\n0.786539 0.714401 0.932273 Cl\n0.286539 0.714401 0.567727 Cl\n0.786539 0.785599 0.432273 Cl\n0.713461 0.285599 0.432273 Cl\n0.213461 0.214401 0.567727 Cl\n0.713461 0.214401 0.932273 Cl\n0.286539 0.785599 0.067727 Cl\n0.209287 0.113312 0.396583 Cl\n0.790713 0.886688 0.603417 Cl\n0.290713 0.886688 0.896583 Cl\n0.790713 0.613312 0.103417 Cl\n0.709287 0.113312 0.103417 Cl\n0.209287 0.386688 0.896583 Cl\n0.709287 0.386688 0.603417 Cl\n0.290713 0.613312 0.396583 Cl\n0.481238 0.188946 0.186140 Cl\n0.518762 0.811054 0.813860 Cl\n0.018762 0.811054 0.686140 Cl\n0.518762 0.688946 0.313860 Cl\n0.981238 0.188946 0.313860 Cl\n0.481238 0.311054 0.686140 Cl\n0.981238 0.311054 0.813860 Cl\n0.018762 0.688946 0.186140 Cl\n0.336381 0.416668 0.204151 Cl\n0.663619 0.583332 0.795849 Cl\n0.163619 0.583332 0.704151 Cl\n0.663619 0.916668 0.295849 Cl\n0.836381 0.416668 0.295849 Cl\n0.336381 0.083332 0.704151 Cl\n0.836381 0.083332 0.795849 Cl\n0.163619 0.916668 0.204151 Cl\n",
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"elements": [
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],
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"volume": 3158.9570946774943,
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"formula_full": "C64 Cl80",
"formula_reduced": "C4Cl5",
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},
{
"id": "mp-1185623",
"created_at": "2022-09-04T14:39:58.773941Z",
"structure_string": "Mg1 U1 Ru2\n1.0\n0.000000 3.263305 3.263305\n3.263305 0.000000 3.263305\n3.263305 3.263305 0.000000\nMg U Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 U\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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],
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"volume": 69.50291103457019,
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"formula_full": "Mg1 U1 Ru2",
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},
{
"id": "mp-1211268",
"created_at": "2022-09-04T14:39:48.891953Z",
"structure_string": "Rb16 Te8 H12 S32 O48\n1.0\n9.540048 0.000000 0.000000\n0.000000 12.579853 0.000000\n0.000000 0.000000 21.721001\nRb Te H S O\n16 8 12 32 48\ndirect\n0.251678 0.032167 0.231056 Rb\n0.748322 0.967833 0.768944 Rb\n0.248322 0.532167 0.268944 Rb\n0.251678 0.467833 0.768944 Rb\n0.751678 0.467833 0.731056 Rb\n0.748322 0.532167 0.231056 Rb\n0.248322 0.967833 0.731056 Rb\n0.751678 0.032167 0.268944 Rb\n0.409347 0.308606 0.106845 Rb\n0.590653 0.691394 0.893155 Rb\n0.090653 0.808606 0.393155 Rb\n0.409347 0.191394 0.893155 Rb\n0.909347 0.191394 0.606845 Rb\n0.590653 0.808606 0.106845 Rb\n0.090653 0.691394 0.606845 Rb\n0.909347 0.308606 0.393155 Rb\n0.491944 0.350237 0.429857 Te\n0.508056 0.649763 0.570143 Te\n0.008056 0.850237 0.070143 Te\n0.491944 0.149763 0.570143 Te\n0.991944 0.149763 0.929857 Te\n0.508056 0.850237 0.429857 Te\n0.008056 0.649763 0.929857 Te\n0.991944 0.350237 0.070143 Te\n0.618942 0.250000 0.000000 H\n0.381058 0.750000 0.000000 H\n0.881058 0.750000 0.500000 H\n0.118942 0.250000 0.500000 H\n0.167749 0.044476 0.371909 H\n0.832251 0.955524 0.628091 H\n0.332251 0.544476 0.128091 H\n0.167749 0.455524 0.628091 H\n0.667749 0.455524 0.871909 H\n0.832251 0.544476 0.371909 H\n0.332251 0.955524 0.871909 H\n0.667749 0.044476 0.128091 H\n0.286751 0.037901 0.053023 S\n0.713249 0.962099 0.946977 S\n0.213249 0.537901 0.446977 S\n0.286751 0.462099 0.946977 S\n0.786751 0.462099 0.553023 S\n0.713249 0.537901 0.053023 S\n0.213249 0.962099 0.553023 S\n0.786751 0.037901 0.446977 S\n0.036299 0.279866 0.231009 S\n0.963701 0.720134 0.768991 S\n0.463701 0.779866 0.268991 S\n0.036299 0.220134 0.768991 S\n0.536299 0.220134 0.731009 S\n0.963701 0.779866 0.231009 S\n0.463701 0.720134 0.731009 S\n0.536299 0.279866 0.268991 S\n0.382138 0.270680 0.342242 S\n0.617862 0.729320 0.657758 S\n0.117862 0.770680 0.157758 S\n0.382138 0.229320 0.657758 S\n0.882138 0.229320 0.842242 S\n0.617862 0.770680 0.342242 S\n0.117862 0.729320 0.842242 S\n0.882138 0.270680 0.157758 S\n0.069381 0.032119 0.085493 S\n0.930619 0.967881 0.914507 S\n0.430619 0.532119 0.414507 S\n0.069381 0.467881 0.914507 S\n0.569381 0.467881 0.585493 S\n0.930619 0.532119 0.085493 S\n0.430619 0.967881 0.585493 S\n0.569381 0.032119 0.414507 S\n0.500164 0.187340 0.230409 O\n0.499836 0.812660 0.769591 O\n0.999836 0.687340 0.269591 O\n0.500164 0.312660 0.769591 O\n0.000164 0.312660 0.730409 O\n0.499836 0.687340 0.230409 O\n0.999836 0.812660 0.730409 O\n0.000164 0.187340 0.269591 O\n0.012218 0.382449 0.262309 O\n0.987782 0.617551 0.737691 O\n0.487782 0.882449 0.237691 O\n0.012218 0.117551 0.737691 O\n0.512218 0.117551 0.762309 O\n0.987782 0.882449 0.262309 O\n0.487782 0.617551 0.762309 O\n0.512218 0.382449 0.237691 O\n0.370836 0.020560 0.108938 O\n0.629164 0.979440 0.891062 O\n0.129164 0.520560 0.391062 O\n0.370836 0.479440 0.891062 O\n0.870836 0.479440 0.608938 O\n0.629164 0.520560 0.108938 O\n0.129164 0.979440 0.608938 O\n0.870836 0.020560 0.391062 O\n0.174746 0.271908 0.202001 O\n0.825254 0.728092 0.797999 O\n0.325254 0.771908 0.297999 O\n0.174746 0.228092 0.797999 O\n0.674746 0.228092 0.702001 O\n0.825254 0.771908 0.202001 O\n0.325254 0.728092 0.702001 O\n0.674746 0.271908 0.297999 O\n0.196737 0.043293 0.505971 O\n0.803263 0.956707 0.494029 O\n0.303263 0.543293 0.994029 O\n0.196737 0.456707 0.494029 O\n0.696737 0.456707 0.005971 O\n0.803263 0.543293 0.505971 O\n0.303263 0.956707 0.005971 O\n0.696737 0.043293 0.994029 O\n0.292482 0.148485 0.030282 O\n0.707518 0.851515 0.969718 O\n0.207518 0.648485 0.469718 O\n0.292482 0.351515 0.969718 O\n0.792482 0.351515 0.530282 O\n0.707518 0.648485 0.030282 O\n0.207518 0.851515 0.530282 O\n0.792482 0.148485 0.469718 O\n",
"nsites": 116,
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],
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"formula_full": "Rb16 Te8 H12 S32 O48",
"formula_reduced": "Rb4Te2H3(S2O3)4",
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},
{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.943000Z",
"spacegroup": 14
},
{
"id": "mp-770690",
"created_at": "2022-09-04T14:39:49.458546Z",
"structure_string": "Mn6 Te2 O12\n1.0\n-5.425910 0.000473 -0.001723\n-2.712545 -4.701783 -0.001750\n-2.709795 -1.565301 9.519636\nMn Te O\n6 2 12\ndirect\n0.316627 0.316547 0.050278 Mn\n0.070658 0.070367 0.788658 Mn\n0.570390 0.570320 0.288876 Mn\n0.179340 0.179349 0.462659 Mn\n0.679062 0.678954 0.963414 Mn\n0.816300 0.816386 0.550974 Mn\n0.422719 0.422708 0.731640 Te\n0.922637 0.922777 0.232045 Te\n0.669943 0.284012 0.125705 O\n0.169885 0.784268 0.625647 O\n0.284012 0.920107 0.125664 O\n0.784416 0.419707 0.625521 O\n0.920672 0.670571 0.125326 O\n0.419751 0.170412 0.625105 O\n0.588501 0.891810 0.363084 O\n0.088482 0.392108 0.862824 O\n0.156506 0.588954 0.363228 O\n0.655999 0.088613 0.862816 O\n0.891521 0.156330 0.363508 O\n0.392581 0.655702 0.863016 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Te",
"O"
],
"chemical_system": "Mn-O-Te",
"density": 5.31055598606439,
"density_atomic": 0.08233792029609156,
"volume": 242.9014472077863,
"volume_molar": 7.3139335294649905,
"formula_full": "Mn6 Te2 O12",
"formula_reduced": "Mn3TeO6",
"formula_anonymous": "AB3C6",
"energy": -158.50140882000002,
"energy_per_atom": -7.925070441000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.24940882,
"band_gap": 0.5237999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.060000Z",
"spacegroup": 146
}
]
}