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{
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"structure_string": "Sr8 H48 Cl16 O88\n1.0\n13.723215 0.000000 0.000000\n0.000000 9.325179 0.000000\n0.000000 7.725294 14.949036\nSr H Cl O\n8 48 16 88\ndirect\n0.239380 0.016902 0.661023 Sr\n0.260620 0.016902 0.161023 Sr\n0.760620 0.983098 0.338977 Sr\n0.739380 0.983098 0.838977 Sr\n0.261800 0.508420 0.664688 Sr\n0.238200 0.508420 0.164688 Sr\n0.738200 0.491580 0.335312 Sr\n0.761800 0.491580 0.835312 Sr\n0.051915 0.498486 0.590987 H\n0.448085 0.498486 0.090987 H\n0.948085 0.501514 0.409013 H\n0.551915 0.501514 0.909013 H\n0.119573 0.480943 0.520939 H\n0.380427 0.480943 0.020939 H\n0.880427 0.519057 0.479061 H\n0.619573 0.519057 0.979061 H\n0.444552 0.936524 0.602614 H\n0.055448 0.936524 0.102614 H\n0.555448 0.063476 0.397386 H\n0.944552 0.063476 0.897386 H\n0.386269 0.040509 0.514518 H\n0.113731 0.040509 0.014518 H\n0.613731 0.959491 0.485482 H\n0.886269 0.959491 0.985482 H\n0.121972 0.208122 0.731474 H\n0.378028 0.208122 0.231474 H\n0.878028 0.791878 0.268526 H\n0.621972 0.791878 0.768526 H\n0.208644 0.145192 0.799700 H\n0.291356 0.145192 0.299700 H\n0.791356 0.854808 0.200300 H\n0.708644 0.854808 0.700300 H\n0.098226 0.822877 0.593684 H\n0.401774 0.822877 0.093684 H\n0.901774 0.177123 0.406316 H\n0.598226 0.177123 0.906316 H\n0.183997 0.872944 0.525190 H\n0.316003 0.872944 0.025190 H\n0.816003 0.127056 0.474810 H\n0.683997 0.127056 0.974810 H\n0.264417 0.658348 0.798303 H\n0.235583 0.658348 0.298303 H\n0.735583 0.341652 0.201697 H\n0.764417 0.341652 0.701697 H\n0.366606 0.702296 0.752989 H\n0.133394 0.702296 0.252989 H\n0.633394 0.297704 0.247011 H\n0.866606 0.297704 0.747011 H\n0.350362 0.366809 0.534043 H\n0.149638 0.366809 0.034043 H\n0.649638 0.633191 0.465957 H\n0.850362 0.633191 0.965957 H\n0.411071 0.269737 0.619133 H\n0.088929 0.269737 0.119133 H\n0.588929 0.730263 0.380867 H\n0.911071 0.730263 0.880867 H\n0.053026 0.413567 0.845813 Cl\n0.446974 0.413567 0.345813 Cl\n0.946974 0.586433 0.154187 Cl\n0.553026 0.586433 0.654187 Cl\n0.131937 0.287198 0.417447 Cl\n0.368063 0.287198 0.917447 Cl\n0.868063 0.712802 0.582553 Cl\n0.631937 0.712802 0.082553 Cl\n0.460384 0.903620 0.821063 Cl\n0.039616 0.903620 0.321063 Cl\n0.539616 0.096380 0.178937 Cl\n0.960384 0.096380 0.678937 Cl\n0.338386 0.817299 0.418170 Cl\n0.161614 0.817299 0.918170 Cl\n0.661614 0.182701 0.581830 Cl\n0.838386 0.182701 0.081830 Cl\n0.119054 0.476720 0.580081 O\n0.380946 0.476720 0.080081 O\n0.880946 0.523280 0.419919 O\n0.619054 0.523280 0.919919 O\n0.186322 0.817056 0.833451 O\n0.313678 0.817056 0.333451 O\n0.813678 0.182944 0.166549 O\n0.686322 0.182944 0.666549 O\n0.379711 0.977031 0.579249 O\n0.120289 0.977031 0.079249 O\n0.620289 0.022969 0.420751 O\n0.879711 0.022969 0.920751 O\n0.186924 0.318476 0.336757 O\n0.313076 0.318476 0.836757 O\n0.813076 0.681524 0.663243 O\n0.686924 0.681524 0.163243 O\n0.389945 0.025401 0.764036 O\n0.110055 0.025401 0.264036 O\n0.610055 0.974599 0.235964 O\n0.889945 0.974599 0.735964 O\n0.193819 0.200561 0.735330 O\n0.306181 0.200561 0.235330 O\n0.806181 0.799439 0.264670 O\n0.693819 0.799439 0.764670 O\n0.169389 0.827077 0.589494 O\n0.330611 0.827077 0.089494 O\n0.830611 0.172923 0.410506 O\n0.669389 0.172923 0.910506 O\n0.296768 0.701782 0.740034 O\n0.203232 0.701782 0.240034 O\n0.703232 0.298218 0.259966 O\n0.796768 0.298218 0.759966 O\n0.344438 0.306053 0.599357 O\n0.155562 0.306053 0.099357 O\n0.655562 0.693947 0.400643 O\n0.844438 0.693947 0.900643 O\n0.199360 0.219888 0.493681 O\n0.300640 0.219888 0.993681 O\n0.800640 0.780112 0.506319 O\n0.699360 0.780112 0.006319 O\n0.104681 0.499258 0.760085 O\n0.395319 0.499258 0.260085 O\n0.895319 0.500742 0.239915 O\n0.604681 0.500742 0.739915 O\n0.304416 0.665480 0.491762 O\n0.195584 0.665480 0.991762 O\n0.695584 0.334520 0.508238 O\n0.804416 0.334520 0.008238 O\n0.949083 0.450612 0.828225 O\n0.550917 0.450612 0.328225 O\n0.050917 0.549388 0.171775 O\n0.449083 0.549388 0.671775 O\n0.287615 0.952049 0.422685 O\n0.212385 0.952049 0.922685 O\n0.712385 0.047951 0.577315 O\n0.787615 0.047951 0.077315 O\n0.418996 0.802074 0.907689 O\n0.081004 0.802074 0.407689 O\n0.581004 0.197926 0.092311 O\n0.918996 0.197926 0.592311 O\n0.093585 0.440494 0.409641 O\n0.406415 0.440494 0.909641 O\n0.906415 0.559506 0.590359 O\n0.593585 0.559506 0.090359 O\n0.547622 0.985248 0.829789 O\n0.952378 0.985248 0.329789 O\n0.452378 0.014752 0.170211 O\n0.047622 0.014752 0.670211 O\n0.487875 0.804931 0.776133 O\n0.012125 0.804931 0.276133 O\n0.512125 0.195069 0.223867 O\n0.987875 0.195069 0.723867 O\n0.067629 0.240311 0.881409 O\n0.432371 0.240311 0.381409 O\n0.932371 0.759689 0.118591 O\n0.567629 0.759689 0.618591 O\n0.053591 0.174762 0.430546 O\n0.446409 0.174762 0.930546 O\n0.946409 0.825238 0.569454 O\n0.553591 0.825238 0.069454 O\n0.442580 0.833762 0.423856 O\n0.057420 0.833762 0.923856 O\n0.557420 0.166238 0.576144 O\n0.942580 0.166238 0.076144 O\n0.088290 0.469729 0.907894 O\n0.411710 0.469729 0.407894 O\n0.911710 0.530271 0.092106 O\n0.588290 0.530271 0.592106 O\n",
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{
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"created_at": "2022-09-04T14:46:55.371554Z",
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{
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{
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{
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"id": "mp-722342",
"created_at": "2022-09-04T14:44:28.502621Z",
"structure_string": "Na4 Ca8 B36 H32 O80\n1.0\n12.687102 0.000000 0.000000\n0.000000 10.629173 0.000000\n0.000000 1.870827 11.459673\nNa Ca B H O\n4 8 36 32 80\ndirect\n0.351508 0.468016 0.500795 Na\n0.851508 0.031984 0.499205 Na\n0.648492 0.531984 0.499205 Na\n0.148492 0.968016 0.500795 Na\n0.371476 0.969229 0.868250 Ca\n0.871476 0.530771 0.131750 Ca\n0.628524 0.030771 0.131750 Ca\n0.128524 0.469229 0.868250 Ca\n0.398806 0.134779 0.345973 Ca\n0.898806 0.365221 0.654027 Ca\n0.601194 0.865221 0.654027 Ca\n0.101194 0.634779 0.345973 Ca\n0.413688 0.159732 0.063422 B\n0.913688 0.340268 0.936578 B\n0.586312 0.840268 0.936578 B\n0.086312 0.659732 0.063422 B\n0.068818 0.313055 0.429901 B\n0.568818 0.186945 0.570099 B\n0.931182 0.686945 0.570099 B\n0.431182 0.813055 0.429901 B\n0.281648 0.319645 0.111899 B\n0.781648 0.180355 0.888101 B\n0.718352 0.680355 0.888101 B\n0.218352 0.819645 0.111899 B\n0.478954 0.672538 0.053610 B\n0.978954 0.827462 0.946390 B\n0.521046 0.327462 0.946390 B\n0.021046 0.172538 0.053610 B\n0.261492 0.727994 0.499408 B\n0.761492 0.772006 0.500592 B\n0.738508 0.272006 0.500592 B\n0.238508 0.227994 0.499408 B\n0.119621 0.597303 0.609112 B\n0.619621 0.902697 0.390888 B\n0.880379 0.402697 0.390888 B\n0.380379 0.097303 0.609112 B\n0.669639 0.703039 0.092756 B\n0.169639 0.796961 0.907244 B\n0.330361 0.296961 0.907244 B\n0.830361 0.203039 0.092756 B\n0.770919 0.606146 0.688522 B\n0.270919 0.893854 0.311478 B\n0.229081 0.393854 0.311478 B\n0.729081 0.106146 0.688522 B\n0.210584 0.756647 0.705736 B\n0.710584 0.743353 0.294264 B\n0.789416 0.243353 0.294264 B\n0.289416 0.256647 0.705736 B\n0.885840 0.530136 0.856145 H\n0.385840 0.969864 0.143855 H\n0.114160 0.469864 0.143855 H\n0.614160 0.030136 0.856145 H\n0.310261 0.551816 0.231351 H\n0.810261 0.948184 0.768649 H\n0.689739 0.448184 0.768649 H\n0.189739 0.051816 0.231351 H\n0.542060 0.579791 0.267520 H\n0.042060 0.920209 0.732480 H\n0.457940 0.420209 0.732480 H\n0.957940 0.079791 0.267520 H\n0.861414 0.596281 0.370655 H\n0.361414 0.903719 0.629345 H\n0.138586 0.403719 0.629345 H\n0.638586 0.096281 0.370655 H\n0.328789 0.630150 0.026758 H\n0.828789 0.869850 0.973242 H\n0.671211 0.369850 0.973242 H\n0.171211 0.130150 0.026758 H\n0.470545 0.639627 0.784451 H\n0.970545 0.860373 0.215549 H\n0.529455 0.360373 0.215549 H\n0.029455 0.139627 0.784451 H\n0.551060 0.417627 0.646934 H\n0.051060 0.082373 0.353066 H\n0.448940 0.582373 0.353066 H\n0.948940 0.917627 0.646934 H\n0.438922 0.662466 0.651882 H\n0.938922 0.837534 0.348118 H\n0.561078 0.337534 0.348118 H\n0.061078 0.162466 0.651882 H\n0.285605 0.297982 0.391751 O\n0.785605 0.202018 0.608249 O\n0.714395 0.702018 0.608249 O\n0.214395 0.797982 0.391751 O\n0.252381 0.806164 0.598587 O\n0.752381 0.693836 0.401413 O\n0.747619 0.193836 0.401413 O\n0.247619 0.306164 0.598587 O\n0.219390 0.370521 0.188615 O\n0.719390 0.129479 0.811385 O\n0.780610 0.629479 0.811385 O\n0.280610 0.870521 0.188615 O\n0.035270 0.675405 0.543392 O\n0.535270 0.824595 0.456608 O\n0.964730 0.324595 0.456608 O\n0.464730 0.175405 0.543392 O\n0.352294 0.149712 0.717863 O\n0.852294 0.350288 0.282137 O\n0.647706 0.850288 0.282137 O\n0.147706 0.649712 0.717863 O\n0.380748 0.907309 0.354637 O\n0.880748 0.592691 0.645363 O\n0.619252 0.092691 0.645363 O\n0.119252 0.407309 0.354637 O\n0.290564 0.104773 0.530225 O\n0.790564 0.395227 0.469775 O\n0.709436 0.895227 0.469775 O\n0.209436 0.604773 0.530225 O\n0.376384 0.707610 0.485319 O\n0.876384 0.792390 0.514681 O\n0.623616 0.292390 0.514681 O\n0.123616 0.207610 0.485319 O\n0.085405 0.464474 0.649978 O\n0.585405 0.035526 0.350022 O\n0.914595 0.535526 0.350022 O\n0.414595 0.964474 0.649978 O\n0.149896 0.663120 0.957644 O\n0.649896 0.836880 0.042356 O\n0.850104 0.336880 0.042356 O\n0.350104 0.163120 0.957644 O\n0.018426 0.274539 0.964232 O\n0.518426 0.225461 0.035768 O\n0.981574 0.725461 0.035768 O\n0.481574 0.774539 0.964232 O\n0.233192 0.816085 0.800340 O\n0.733192 0.683915 0.199660 O\n0.766808 0.183915 0.199660 O\n0.266808 0.316085 0.800340 O\n0.056493 0.531022 0.117385 O\n0.556493 0.968978 0.882615 O\n0.943507 0.468978 0.882615 O\n0.443507 0.031022 0.117385 O\n0.266301 0.358904 0.992648 O\n0.766301 0.141096 0.007352 O\n0.733699 0.641096 0.007352 O\n0.233699 0.858904 0.992648 O\n0.277702 0.522594 0.307380 O\n0.777702 0.977406 0.692620 O\n0.722298 0.477406 0.692620 O\n0.222298 0.022594 0.307380 O\n0.356365 0.227289 0.149129 O\n0.856365 0.272711 0.850871 O\n0.643635 0.772711 0.850871 O\n0.143635 0.727289 0.149129 O\n0.566953 0.633137 0.119023 O\n0.066953 0.866863 0.880977 O\n0.433047 0.366863 0.880977 O\n0.933047 0.133137 0.119023 O\n0.468125 0.703682 0.714581 O\n0.968125 0.796318 0.285419 O\n0.531875 0.296318 0.285419 O\n0.031875 0.203682 0.714581 O\n0.386300 0.604063 0.081554 O\n0.886300 0.895937 0.918446 O\n0.613700 0.395937 0.918446 O\n0.113700 0.104063 0.081554 O\n0.521858 0.553942 0.350984 O\n0.021858 0.946058 0.649016 O\n0.478142 0.446058 0.649016 O\n0.978142 0.053942 0.350984 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Na",
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-Na-O",
"density": 2.271521745586614,
"density_atomic": 0.10353468112093696,
"volume": 1545.3758901629005,
"volume_molar": 5.816544461044553,
"formula_full": "Na4 Ca8 B36 H32 O80",
"formula_reduced": "NaCa2B9(H2O5)4",
"formula_anonymous": "AB2C8D9E20",
"energy": -1160.78656607,
"energy_per_atom": -7.2549160379375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1105.82656607,
"band_gap": 5.1407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.73e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.528000Z",
"spacegroup": 14
}
]
}