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{
"id": "mp-707391",
"created_at": "2022-09-04T14:40:59.683682Z",
"structure_string": "Na12 As4 H96 Se4 O60\n1.0\n9.308699 0.000000 0.000000\n0.000000 13.140788 0.000000\n0.000000 0.000000 13.927963\nNa As H Se O\n12 4 96 4 60\ndirect\n0.749031 0.008384 0.979476 Na\n0.750969 0.991616 0.479476 Na\n0.249031 0.491616 0.020524 Na\n0.250969 0.508384 0.520524 Na\n0.741102 0.212444 0.100310 Na\n0.758898 0.787556 0.600310 Na\n0.241102 0.287556 0.899690 Na\n0.258898 0.712444 0.399690 Na\n0.745043 0.218073 0.390798 Na\n0.754957 0.781927 0.890798 Na\n0.245043 0.281927 0.609202 Na\n0.254957 0.718073 0.109202 Na\n0.748091 0.540665 0.272872 As\n0.751909 0.459335 0.772872 As\n0.248091 0.959335 0.727128 As\n0.251909 0.040665 0.227128 As\n0.989817 0.084940 0.057681 H\n0.510183 0.915060 0.557681 H\n0.489817 0.415060 0.942319 H\n0.010183 0.584940 0.442319 H\n0.959589 0.038364 0.157483 H\n0.540411 0.961636 0.657483 H\n0.459589 0.461636 0.842517 H\n0.040411 0.538364 0.342517 H\n0.012286 0.359463 0.025894 H\n0.487714 0.640537 0.525894 H\n0.512286 0.140537 0.974106 H\n0.987714 0.859463 0.474106 H\n0.971206 0.414408 0.929444 H\n0.528794 0.585592 0.429444 H\n0.471206 0.085592 0.070556 H\n0.028794 0.914408 0.570556 H\n0.778711 0.034059 0.290911 H\n0.721289 0.965941 0.790911 H\n0.278711 0.465941 0.709089 H\n0.221289 0.534059 0.209089 H\n0.945158 0.042836 0.311672 H\n0.554842 0.957164 0.811672 H\n0.445158 0.457164 0.688328 H\n0.054842 0.542836 0.188328 H\n0.498951 0.119737 0.486750 H\n0.001049 0.880263 0.986750 H\n0.998951 0.380263 0.513250 H\n0.501049 0.619737 0.013250 H\n0.478690 0.065283 0.384432 H\n0.021310 0.934717 0.884432 H\n0.978690 0.434717 0.615568 H\n0.521310 0.565283 0.115568 H\n0.513902 0.246121 0.254171 H\n0.986098 0.753879 0.754171 H\n0.013902 0.253879 0.745829 H\n0.486098 0.746121 0.245829 H\n0.608721 0.343690 0.234670 H\n0.891279 0.656310 0.734670 H\n0.108721 0.156310 0.765330 H\n0.391279 0.843690 0.265330 H\n0.709930 0.402846 0.978744 H\n0.790070 0.597154 0.478744 H\n0.209930 0.097154 0.021256 H\n0.290070 0.902846 0.521256 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H\n0.828268 0.204525 0.592361 H\n0.171732 0.704525 0.907639 H\n0.328268 0.295475 0.407639 H\n0.022843 0.272718 0.170847 H\n0.477157 0.727282 0.670847 H\n0.522843 0.227282 0.829153 H\n0.977157 0.772718 0.329153 H\n0.933781 0.374635 0.181117 H\n0.566219 0.625365 0.681117 H\n0.433781 0.125365 0.818883 H\n0.066219 0.874635 0.318883 H\n0.648638 0.946276 0.165454 H\n0.851362 0.053724 0.665454 H\n0.148638 0.553724 0.834546 H\n0.351362 0.446276 0.334546 H\n0.546383 0.983539 0.250216 H\n0.953617 0.016461 0.750216 H\n0.046383 0.516461 0.749784 H\n0.453617 0.483539 0.249784 H\n0.765727 0.711856 0.230899 Se\n0.734273 0.288144 0.730899 Se\n0.265727 0.788144 0.769101 Se\n0.234273 0.211856 0.269101 Se\n0.912310 0.479454 0.259634 O\n0.587690 0.520546 0.759634 O\n0.412310 0.020546 0.740366 O\n0.087690 0.979454 0.240366 O\n0.695449 0.532003 0.391566 O\n0.804551 0.467997 0.891566 O\n0.195449 0.967997 0.608434 O\n0.304551 0.032003 0.108434 O\n0.623555 0.479200 0.200672 O\n0.876445 0.520800 0.700672 O\n0.123555 0.020800 0.799328 O\n0.376445 0.979200 0.299328 O\n0.910394 0.071262 0.102599 O\n0.589606 0.928738 0.602599 O\n0.410394 0.428738 0.897401 O\n0.089606 0.571262 0.397401 O\n0.554564 0.112189 0.033862 O\n0.945436 0.887811 0.533862 O\n0.054564 0.387811 0.966138 O\n0.445436 0.612189 0.466138 O\n0.850222 0.063607 0.336880 O\n0.649778 0.936393 0.836880 O\n0.350222 0.436393 0.663120 O\n0.149778 0.563607 0.163120 O\n0.548987 0.099817 0.427032 O\n0.951013 0.900183 0.927032 O\n0.048987 0.400183 0.572968 O\n0.451013 0.599817 0.072968 O\n0.613842 0.269260 0.247382 O\n0.886158 0.730740 0.747382 O\n0.113843 0.230740 0.752618 O\n0.386158 0.769260 0.252618 O\n0.646745 0.372958 0.029888 O\n0.853255 0.627042 0.529888 O\n0.146745 0.127042 0.970112 O\n0.353255 0.872958 0.470112 O\n0.953411 0.331439 0.392581 O\n0.546589 0.668561 0.892581 O\n0.453411 0.168561 0.607419 O\n0.046589 0.831439 0.107419 O\n0.635641 0.357945 0.480228 O\n0.864359 0.642055 0.980228 O\n0.135641 0.142055 0.519772 O\n0.364359 0.857945 0.019772 O\n0.659314 0.826447 0.434475 O\n0.840686 0.173553 0.934475 O\n0.159314 0.673553 0.565525 O\n0.340686 0.326447 0.065525 O\n0.650758 0.856158 0.053130 O\n0.849242 0.143842 0.553130 O\n0.150758 0.643842 0.946870 O\n0.349242 0.356158 0.446870 O\n0.948293 0.313810 0.139182 O\n0.551707 0.686190 0.639182 O\n0.448293 0.186190 0.860818 O\n0.051707 0.813810 0.360818 O\n0.645240 0.988820 0.223647 O\n0.854760 0.011180 0.723647 O\n0.145240 0.511180 0.776353 O\n0.354760 0.488820 0.276353 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Na",
"As",
"H",
"Se",
"O"
],
"chemical_system": "As-H-Na-O-Se",
"density": 1.898755313895977,
"density_atomic": 0.10330341224368925,
"volume": 1703.7191335444174,
"volume_molar": 5.829566157789612,
"formula_full": "Na12 As4 H96 Se4 O60",
"formula_reduced": "Na3AsH24SeO15",
"formula_anonymous": "ABC3D15E24",
"energy": -909.54670156,
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"band_gap": 3.2867,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:35:07.712000Z",
"spacegroup": 19
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 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N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
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"elements": [
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"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
"volume": 2368.22642629965,
"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
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"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
"id": "mp-707478",
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{
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"updated_at": "2021-11-28T01:37:24.421000Z",
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},
{
"id": "mp-680235",
"created_at": "2022-09-04T14:43:59.125538Z",
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0.236291 Te\n0.039732 0.753247 0.529172 Te\n0.960268 0.246753 0.470828 Te\n0.540324 0.759382 0.945814 Te\n0.948155 0.953366 0.263709 Te\n0.746753 0.039732 0.970828 Te\n0.552823 0.380342 0.462077 O\n0.446153 0.444923 0.609827 O\n0.530403 0.887158 0.932205 O\n0.947177 0.119658 0.462077 O\n0.112842 0.030403 0.432205 O\n0.053847 0.055077 0.609827 O\n0.887158 0.969597 0.567795 O\n0.055077 0.446153 0.890173 O\n0.553847 0.555077 0.390173 O\n0.380342 0.947177 0.037923 O\n0.944923 0.553847 0.109827 O\n0.969597 0.612842 0.932205 O\n0.880342 0.447177 0.962077 O\n0.387158 0.469597 0.432205 O\n0.444923 0.053847 0.890173 O\n0.030403 0.387158 0.067795 O\n0.052823 0.880342 0.537923 O\n0.555077 0.946153 0.109827 O\n0.619658 0.052823 0.962077 O\n0.469597 0.112842 0.067795 O\n0.119658 0.552823 0.037923 O\n0.612842 0.530403 0.567795 O\n0.447177 0.619658 0.537923 O\n0.946153 0.944923 0.390173 O\n0.750035 0.934901 0.042310 F\n0.452541 0.057448 0.638593 F\n0.148033 0.370384 0.763152 F\n0.235387 0.144805 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],
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"formula_reduced": "CsSbTe6(OF5)6",
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"updated_at": "2021-11-28T01:36:06.707000Z",
"spacegroup": 86
},
{
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"created_at": "2022-09-04T14:47:22.776920Z",
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O\n0.938626 0.814839 0.820968 O\n0.561374 0.314839 0.679032 O\n0.061374 0.185161 0.179032 O\n0.492627 0.792683 0.441414 O\n0.992627 0.707317 0.941414 O\n0.507373 0.207317 0.558586 O\n0.007373 0.292683 0.058586 O\n0.338808 0.733792 0.454331 O\n0.838808 0.766208 0.954331 O\n0.661192 0.266208 0.545669 O\n0.161192 0.233792 0.045669 O\n0.536319 0.815763 0.179616 O\n0.036319 0.684237 0.679616 O\n0.463681 0.184237 0.820384 O\n0.963681 0.315763 0.320384 O\n0.541101 0.669304 0.138456 O\n0.041101 0.830696 0.638456 O\n0.458899 0.330696 0.861544 O\n0.958899 0.169304 0.361544 O\n0.681456 0.749181 0.158120 O\n0.181456 0.750819 0.658120 O\n0.318544 0.250819 0.841880 O\n0.818544 0.249181 0.341880 O\n0.575441 0.768801 0.005374 O\n0.075441 0.731199 0.505374 O\n0.424559 0.231199 0.994626 O\n0.924559 0.268801 0.494626 O\n0.278681 0.615994 0.207575 O\n0.778681 0.884006 0.707575 O\n0.721319 0.384006 0.792425 O\n0.221319 0.115994 0.292425 O\n0.200798 0.656150 0.039628 O\n0.700798 0.843850 0.539628 O\n0.799202 0.343850 0.960372 O\n0.299202 0.156150 0.460372 O\n0.177833 0.521276 0.105397 O\n0.677833 0.978724 0.605397 O\n0.822167 0.478724 0.894603 O\n0.322167 0.021276 0.394603 O\n0.117559 0.639177 0.197697 O\n0.617559 0.860823 0.697697 O\n0.882441 0.360823 0.802303 O\n0.382441 0.139177 0.302303 O\n0.387914 0.575478 0.038341 O\n0.887914 0.924522 0.538341 O\n0.612086 0.424522 0.961659 O\n0.112086 0.075478 0.461659 O\n0.344746 0.670431 0.896210 O\n0.844746 0.829569 0.396210 O\n0.655254 0.329569 0.103790 O\n0.155254 0.170431 0.603790 O\n0.333926 0.523208 0.869397 O\n0.833926 0.976792 0.369397 O\n0.666074 0.476792 0.130603 O\n0.166074 0.023208 0.630603 O\n0.482880 0.592722 0.888394 O\n0.982880 0.907278 0.388394 O\n0.517120 0.407278 0.111606 O\n0.017120 0.092722 0.611606 O\n0.363206 0.754459 0.106100 O\n0.863206 0.745541 0.606100 O\n0.636794 0.245541 0.893900 O\n0.136794 0.254459 0.393900 O\n0.179072 0.745448 0.864076 O\n0.679072 0.754552 0.364076 O\n0.820928 0.254552 0.135924 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"elements": [
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],
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"density": 2.7498150655465046,
"density_atomic": 0.05749712600033022,
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"formula_full": "Rb20 Fe12 S24 O120",
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"updated_at": "2021-11-28T01:38:03.206000Z",
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},
{
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"elements": [
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],
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"density_atomic": 0.044054792196323425,
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"volume_molar": 13.66966102839222,
"formula_full": "Tl32 Zn16 C64 N64",
"formula_reduced": "Tl2Zn(CN)4",
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"energy": -1198.79832987,
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"updated_at": "2021-11-28T01:36:00.798000Z",
"spacegroup": 219
},
{
"id": "mp-1200227",
"created_at": "2022-09-04T14:42:19.984542Z",
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C\n0.054682 0.192095 0.616359 C\n0.335002 0.958571 0.219174 C\n0.835002 0.041429 0.280826 C\n0.664998 0.041429 0.780826 C\n0.164998 0.958571 0.719174 C\n0.135165 0.287542 0.975276 O\n0.635165 0.712458 0.524724 O\n0.864835 0.712458 0.024724 O\n0.364835 0.287542 0.475276 O\n0.304375 0.462667 0.944285 O\n0.804375 0.537333 0.555715 O\n0.695625 0.537333 0.055715 O\n0.195625 0.462667 0.444285 O\n0.306375 0.124587 0.006534 O\n0.806375 0.875413 0.493466 O\n0.693625 0.875413 0.993466 O\n0.193625 0.124587 0.506534 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"O"
],
"chemical_system": "C-H-Li-O-Si",
"density": 0.9603113329848705,
"density_atomic": 0.08409271292967031,
"volume": 2092.9280774565445,
"volume_molar": 7.161311069886076,
"formula_full": "Li4 Si16 H108 C36 O12",
"formula_reduced": "LiSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -924.04686113,
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"updated_at": "2021-11-28T01:35:43.077000Z",
"spacegroup": 14
},
{
"id": "mp-1197294",
"created_at": "2022-09-04T14:44:52.098779Z",
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Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
"nsites": 176,
"nelements": 7,
"elements": [
"Al",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-P-Si",
"density": 1.4495213635520043,
"density_atomic": 0.0536628891122941,
"volume": 3279.7339634790296,
"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
"formula_anonymous": "ABCDE3F6G9",
"energy": -871.0751025,
"energy_per_atom": -4.949290355113636,
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"energy_uncorrected": -838.7151025,
"band_gap": 3.5842,
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"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
}
]
}