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{
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{
"id": "mp-1522285",
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"structure_string": "Ba1 Ca1 La1 Bi1 O6\n1.0\n-0.000000 -4.424048 -4.424048\n4.424048 0.000000 -4.424048\n4.424048 -4.424048 -0.000000\nBa Ca La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 La\n-0.000000 -0.000000 -0.000000 Bi\n0.761319 0.238681 0.238681 O\n0.238681 0.761319 0.761319 O\n0.761319 0.238681 0.761319 O\n0.238681 0.761319 0.238681 O\n0.761319 0.761319 0.238681 O\n0.238681 0.238681 0.761319 O\n",
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{
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{
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"structure_string": "Ca8 H112 I16 O56\n1.0\n-9.848422 0.000000 0.460556\n0.112655 0.000000 -15.038318\n0.000000 -16.626206 0.000000\nCa H I O\n8 112 16 56\ndirect\n0.962873 0.746759 0.603090 Ca\n0.037127 0.753241 0.103090 Ca\n0.037127 0.253241 0.396910 Ca\n0.962873 0.246759 0.896910 Ca\n0.545957 0.767116 0.651811 Ca\n0.454043 0.732884 0.151811 Ca\n0.454043 0.232884 0.348189 Ca\n0.545957 0.267116 0.848189 Ca\n0.462555 0.865177 0.501435 H\n0.537445 0.634823 0.001435 H\n0.537445 0.134823 0.498565 H\n0.462555 0.365177 0.998565 H\n0.766136 0.905012 0.617598 H\n0.233864 0.594988 0.117598 H\n0.233864 0.094988 0.382402 H\n0.766136 0.405012 0.882402 H\n0.733955 0.866139 0.532035 H\n0.266045 0.633861 0.032035 H\n0.266045 0.133861 0.467965 H\n0.733955 0.366139 0.967965 H\n0.887019 0.701888 0.428054 H\n0.112981 0.798112 0.928054 H\n0.112981 0.298112 0.571946 H\n0.887019 0.201888 0.071946 H\n0.468983 0.564136 0.637938 H\n0.531017 0.935864 0.137938 H\n0.531017 0.435864 0.362062 H\n0.468983 0.064136 0.862062 H\n0.200508 0.676474 0.509226 H\n0.799492 0.823526 0.009226 H\n0.799492 0.323526 0.490774 H\n0.200508 0.176474 0.990774 H\n0.309971 0.834525 0.748606 H\n0.690029 0.665475 0.248606 H\n0.690029 0.165475 0.251394 H\n0.309971 0.334525 0.751394 H\n0.029590 0.949335 0.607002 H\n0.970410 0.550665 0.107002 H\n0.970410 0.050665 0.392998 H\n0.029590 0.449335 0.892998 H\n0.778638 0.644599 0.719779 H\n0.221362 0.855401 0.219779 H\n0.221362 0.355401 0.280221 H\n0.778638 0.144599 0.780221 H\n0.619390 0.801654 0.829692 H\n0.380610 0.698346 0.329692 H\n0.380610 0.198346 0.170308 H\n0.619390 0.301654 0.670308 H\n0.738063 0.609051 0.634251 H\n0.261937 0.890949 0.134251 H\n0.261937 0.390949 0.365749 H\n0.738063 0.109051 0.865749 H\n0.381844 0.907799 0.571110 H\n0.618156 0.592201 0.071110 H\n0.618156 0.092201 0.428890 H\n0.381844 0.407799 0.928890 H\n0.521650 0.971251 0.681445 H\n0.478350 0.528749 0.181445 H\n0.478350 0.028749 0.318555 H\n0.521650 0.471251 0.818555 H\n0.038070 0.652495 0.757392 H\n0.961930 0.847505 0.257392 H\n0.961930 0.347505 0.242608 H\n0.038070 0.152495 0.742608 H\n0.120706 0.606071 0.691251 H\n0.879294 0.893929 0.191251 H\n0.879294 0.393929 0.308749 H\n0.120706 0.106071 0.808749 H\n0.527785 0.651535 0.492267 H\n0.472215 0.848465 0.992267 H\n0.472215 0.348465 0.507733 H\n0.527785 0.151535 0.007733 H\n0.250035 0.742807 0.714375 H\n0.749965 0.757193 0.214375 H\n0.749965 0.257193 0.285625 H\n0.250035 0.242807 0.785625 H\n0.991331 0.541276 0.581553 H\n0.008669 0.958724 0.081553 H\n0.008669 0.458724 0.418447 H\n0.991331 0.041276 0.918447 H\n0.898288 0.566327 0.508751 H\n0.101712 0.933673 0.008751 H\n0.101712 0.433673 0.491249 H\n0.898288 0.066327 0.991249 H\n0.260594 0.769015 0.543117 H\n0.739406 0.730985 0.043117 H\n0.739406 0.230985 0.456883 H\n0.260594 0.269015 0.956883 H\n0.922111 0.804715 0.432732 H\n0.077889 0.695285 0.932732 H\n0.077889 0.195285 0.567268 H\n0.922111 0.304715 0.067268 H\n0.840363 0.803973 0.765769 H\n0.159637 0.696027 0.265769 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I\n0.649442 0.438954 0.589394 I\n0.840249 0.060832 0.152863 I\n0.159751 0.439168 0.652863 I\n0.159751 0.939168 0.847137 I\n0.840249 0.560832 0.347137 I\n0.628021 0.420570 0.107196 I\n0.371979 0.079430 0.607196 I\n0.371979 0.579430 0.892804 I\n0.628021 0.920570 0.392804 I\n0.757772 0.664420 0.664775 O\n0.242228 0.835580 0.164775 O\n0.242228 0.335580 0.335225 O\n0.757772 0.164420 0.835225 O\n0.751284 0.848423 0.588157 O\n0.248716 0.651577 0.088157 O\n0.248716 0.151577 0.411843 O\n0.751284 0.348423 0.911843 O\n0.564711 0.919695 0.705400 O\n0.435289 0.580305 0.205400 O\n0.435289 0.080305 0.294600 O\n0.564711 0.419695 0.794600 O\n0.410733 0.849783 0.551409 O\n0.589267 0.650217 0.051409 O\n0.589267 0.150217 0.448591 O\n0.410733 0.349783 0.948591 O\n0.180315 0.726771 0.543784 O\n0.819685 0.773229 0.043784 O\n0.819685 0.273229 0.456216 O\n0.180315 0.226771 0.956216 O\n0.447606 0.618373 0.667129 O\n0.552394 0.881627 0.167129 O\n0.552394 0.381627 0.332871 O\n0.447606 0.118373 0.832871 O\n0.332196 0.783366 0.715835 O\n0.667804 0.716634 0.215835 O\n0.667804 0.216634 0.284165 O\n0.332196 0.283366 0.784165 O\n0.918833 0.819490 0.731324 O\n0.081167 0.680510 0.231324 O\n0.081167 0.180510 0.268676 O\n0.918833 0.319490 0.768676 O\n0.589394 0.693172 0.522848 O\n0.410606 0.806828 0.022848 O\n0.410606 0.306828 0.477152 O\n0.589394 0.193172 0.977152 O\n0.956112 0.591926 0.551947 O\n0.043888 0.908074 0.051947 O\n0.043888 0.408074 0.448053 O\n0.956112 0.091926 0.948053 O\n0.064742 0.894406 0.584467 O\n0.935258 0.605594 0.084467 O\n0.935258 0.105594 0.415533 O\n0.064742 0.394406 0.915533 O\n0.878613 0.754590 0.463045 O\n0.121387 0.745410 0.963045 O\n0.121387 0.245410 0.536955 O\n0.878613 0.254590 0.036955 O\n0.092828 0.665063 0.708333 O\n0.907172 0.834937 0.208333 O\n0.907172 0.334937 0.291667 O\n0.092828 0.165063 0.791667 O\n0.634716 0.754387 0.790003 O\n0.365284 0.745613 0.290003 O\n0.365284 0.245613 0.209997 O\n0.634716 0.254387 0.709997 O\n",
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"elements": [
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"I",
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],
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"volume": 2461.540023046901,
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"formula_full": "Ca8 H112 I16 O56",
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"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:42:14.359237Z",
"structure_string": "Rb1 I1\n1.0\n0.000000 3.743926 3.743926\n3.743926 0.000000 3.743926\n3.743926 3.743926 0.000000\nRb I\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 I\n",
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},
{
"id": "mp-1234392",
"created_at": "2022-09-04T14:42:03.721966Z",
"structure_string": "Mg1 H20 Br4 N4 O4\n1.0\n6.853522 -0.450158 -3.220354\n-0.441229 7.525411 0.188451\n-0.140903 0.214364 8.870235\nMg H Br N O\n1 20 4 4 4\ndirect\n0.905289 0.151194 0.935079 Mg\n0.259007 0.091252 0.585785 H\n0.733912 0.354643 0.069424 H\n0.704315 0.908959 0.351912 H\n0.318077 0.595426 0.916988 H\n0.211771 0.893349 0.490901 H\n0.663213 0.624489 0.996846 H\n0.756392 0.110490 0.445042 H\n0.336990 0.375597 0.976379 H\n0.189056 0.907655 0.666551 H\n0.612246 0.559249 0.157676 H\n0.960854 0.003289 0.456659 H\n0.385166 0.445912 0.811248 H\n0.241204 0.871382 0.971602 H\n0.673194 0.585304 0.442831 H\n0.779115 0.093906 0.267491 H\n0.304024 0.434805 0.538581 H\n0.053450 0.744902 0.867159 H\n0.458124 0.632575 0.331023 H\n0.960127 0.343747 0.180580 H\n0.514876 0.370742 0.644161 H\n0.147286 0.591332 0.310915 Br\n0.721108 0.856457 0.819821 Br\n0.847346 0.355955 0.686010 Br\n0.269584 0.131050 0.115211 Br\n0.396880 0.484358 0.929719 N\n0.794247 0.029155 0.376907 N\n0.604436 0.517658 0.044523 N\n0.168447 0.972478 0.556385 N\n0.191977 0.774035 0.887414 O\n0.595539 0.650494 0.341323 O\n0.840383 0.265802 0.101584 O\n0.382363 0.364949 0.640330 O\n",
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"volume": 452.3505656515095,
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"formula_full": "Mg1 H20 Br4 N4 O4",
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"spacegroup": 1
},
{
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"structure_string": "Pr4 Ga4 O12\n1.0\n5.508641 0.000000 0.000000\n0.000000 5.609537 0.000000\n0.000000 0.000000 7.837221\nPr Ga O\n4 4 12\ndirect\n0.011589 0.953654 0.750000 Pr\n0.511589 0.546346 0.250000 Pr\n0.488411 0.453654 0.750000 Pr\n0.988411 0.046346 0.250000 Pr\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.711956 0.289446 0.455629 O\n0.211956 0.210554 0.544371 O\n0.788044 0.789446 0.044371 O\n0.288044 0.710554 0.955629 O\n0.288044 0.710554 0.544371 O\n0.788044 0.789446 0.455629 O\n0.211956 0.210554 0.955629 O\n0.711956 0.289446 0.044371 O\n0.082431 0.480477 0.250000 O\n0.582431 0.019523 0.750000 O\n0.417569 0.980477 0.250000 O\n0.917569 0.519523 0.750000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Ga",
"O"
],
"chemical_system": "Ga-O-Pr",
"density": 7.093367763086663,
"density_atomic": 0.08258409521311405,
"volume": 242.1773823202712,
"volume_molar": 7.292131426105042,
"formula_full": "Pr4 Ga4 O12",
"formula_reduced": "PrGaO3",
"formula_anonymous": "ABC3",
"energy": -151.35003618,
"energy_per_atom": -7.5675018089999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.10603618,
"band_gap": 3.3909,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.060000Z",
"spacegroup": 62
},
{
"id": "mp-1173865",
"created_at": "2022-09-04T14:44:04.034029Z",
"structure_string": "Na42 Zn2 S20 Cl6 O80\n1.0\n13.436543 -0.248175 -5.010380\n-6.994029 12.159436 -5.140567\n-0.002963 -0.175556 15.007996\nNa Zn S Cl O\n42 2 20 6 80\ndirect\n0.237856 0.023086 0.035723 Na\n0.132274 0.604373 0.727888 Na\n0.075178 0.046932 0.847702 Na\n0.980595 0.488565 0.229374 Na\n0.048501 0.761712 0.046945 Na\n0.251208 0.781319 0.283304 Na\n0.371882 0.619943 0.511827 Na\n0.488905 0.751740 0.914546 Na\n0.252770 0.228830 0.764641 Na\n0.272989 0.487059 0.205569 Na\n0.251541 0.223579 0.353198 Na\n0.421537 0.410835 0.754441 Na\n0.231250 0.999003 0.472308 Na\n0.514273 0.763387 0.460181 Na\n0.711503 0.988248 0.772532 Na\n0.255845 0.470757 0.955775 Na\n0.535427 0.225239 0.776634 Na\n0.767490 0.694725 0.973065 Na\n0.493420 0.978393 0.795114 Na\n0.700599 0.723208 0.646915 Na\n0.682329 0.963864 0.445142 Na\n0.549661 0.235056 0.534359 Na\n0.533549 0.541707 0.277991 Na\n0.265948 0.855521 0.846032 Na\n0.504692 0.522253 0.652777 Na\n0.459109 0.975430 0.282139 Na\n0.475437 0.354346 0.049801 Na\n0.795000 0.816183 0.305382 Na\n0.741016 0.521010 0.548744 Na\n0.790777 0.274584 0.754948 Na\n0.780689 0.369871 0.385935 Na\n0.083627 0.146091 0.089392 Na\n0.557695 0.675441 0.084981 Na\n0.148430 0.482065 0.484026 Na\n0.963994 0.268791 0.004672 Na\n0.961778 0.534488 0.810248 Na\n0.001248 0.967906 0.224624 Na\n0.758118 0.220018 0.171387 Na\n0.917975 0.001917 0.618375 Na\n0.487510 0.151207 0.998019 Na\n0.848249 0.492735 0.009694 Na\n0.757754 0.993908 0.022544 Na\n0.013426 0.802496 0.494136 Zn\n0.979111 0.282476 0.554205 Zn\n0.001066 0.576947 0.503121 S\n0.242547 0.989159 0.729545 S\n0.997370 0.071904 0.488943 S\n0.247285 0.473201 0.731439 S\n0.005824 0.220513 0.239898 S\n0.065207 0.505967 0.022872 S\n0.529868 0.772250 0.742311 S\n0.483822 0.989194 0.062102 S\n0.435413 0.455661 0.421524 S\n0.465219 0.727771 0.225849 S\n0.246975 0.286432 0.015591 S\n0.271044 0.025294 0.269686 S\n0.923571 0.903913 0.931462 S\n0.527338 0.013949 0.576940 S\n0.721844 0.230476 0.958088 S\n0.748438 0.508111 0.779674 S\n0.779173 0.751052 0.491687 S\n0.582802 0.486799 0.978611 S\n0.762715 0.233023 0.489851 S\n0.989623 0.742084 0.263466 S\n0.113025 0.738865 0.878472 Cl\n0.224546 0.609606 0.349903 Cl\n0.386209 0.235210 0.598405 Cl\n0.719518 0.842666 0.100549 Cl\n0.615216 0.340369 0.209918 Cl\n0.905917 0.113407 0.787116 Cl\n0.042058 0.975928 0.953131 O\n0.162732 0.969380 0.771349 O\n0.171840 0.934982 0.602442 O\n0.116381 0.432425 0.664230 O\n0.118359 0.807881 0.335646 O\n0.126670 0.626566 0.585389 O\n0.312701 0.937785 0.756204 O\n0.012918 0.175415 0.484769 O\n0.431786 0.869233 0.976430 O\n0.071585 0.106456 0.607127 O\n0.301375 0.591098 0.820566 O\n0.206544 0.274948 0.903629 O\n0.068873 0.310250 0.358409 O\n0.261903 0.404922 0.781179 O\n0.241208 0.906572 0.206407 O\n0.024026 0.267771 0.170284 O\n0.095999 0.624574 0.071526 O\n0.996663 0.450911 0.063487 O\n0.291956 0.462702 0.655705 O\n0.028178 0.013048 0.413704 O\n0.410331 0.951824 0.474785 O\n0.403719 0.732037 0.686107 O\n0.052761 0.143020 0.230283 O\n0.597523 0.890919 0.837885 O\n0.170492 0.497090 0.054900 O\n0.321671 0.110400 0.779979 O\n0.553996 0.700614 0.783573 O\n0.480128 0.367136 0.894810 O\n0.566111 0.558352 0.932023 O\n0.423136 0.803130 0.265340 O\n0.156620 0.276386 0.044951 O\n0.591419 0.952470 0.561024 O\n0.364357 0.455696 0.476245 O\n0.205483 0.034502 0.327945 O\n0.566457 0.767832 0.657990 O\n0.368553 0.349369 0.313348 O\n0.461743 0.553666 0.405577 O\n0.450273 0.653859 0.272902 O\n0.237758 0.064851 0.192182 O\n0.354746 0.400643 0.101572 O\n0.402694 0.657637 0.101511 O\n0.661587 0.542619 0.774039 O\n0.595121 0.179780 0.920302 O\n0.592741 0.797843 0.270465 O\n0.274074 0.197188 0.011655 O\n0.547871 0.474248 0.502568 O\n0.733633 0.823047 0.534521 O\n0.398907 0.097210 0.353033 O\n0.518852 0.025940 0.676391 O\n0.849161 0.808197 0.814730 O\n0.598451 0.129037 0.602222 O\n0.696669 0.387048 0.741189 O\n0.764238 0.671039 0.529231 O\n0.849192 0.578106 0.899762 O\n0.742732 0.284702 0.894933 O\n0.722094 0.692653 0.368858 O\n0.580994 0.529078 0.084208 O\n0.794507 0.529036 0.709601 O\n0.750247 0.140198 0.933236 O\n0.872629 0.999379 0.451805 O\n0.390240 0.017439 0.024558 O\n0.704196 0.297601 0.491023 O\n0.908634 0.832617 0.545548 O\n0.523050 0.010705 0.175207 O\n0.681981 0.113459 0.435734 O\n0.690595 0.489089 0.997591 O\n0.861015 0.279750 0.608764 O\n0.990940 0.442950 0.896603 O\n0.942347 0.772846 0.340312 O\n0.581941 0.060838 0.057073 O\n0.874243 0.977835 0.952079 O\n0.930557 0.539411 0.550478 O\n0.830507 0.254301 0.432385 O\n0.981653 0.658835 0.478180 O\n0.962908 0.477299 0.396145 O\n0.937976 0.864271 0.011502 O\n0.947293 0.772788 0.179536 O\n0.795045 0.314168 0.081179 O\n0.944476 0.620907 0.207622 O\n0.878934 0.154841 0.195322 O\n",
"nsites": 150,
"nelements": 5,
"elements": [
"Na",
"Zn",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-Na-O-S-Zn",
"density": 2.2280884204903506,
"density_atomic": 0.06230514146688932,
"volume": 2407.505969306147,
"volume_molar": 9.665559885134572,
"formula_full": "Na42 Zn2 S20 Cl6 O80",
"formula_reduced": "Na21ZnS10Cl3O40",
"formula_anonymous": "AB3C10D21E40",
"energy": -863.20425196,
"energy_per_atom": -5.754695013066667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -804.56025196,
"band_gap": 3.8271,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.225000Z",
"spacegroup": 1
}
]
}