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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 H\n0.653460 0.418975 0.086443 H\n0.846540 0.581025 0.586443 H\n0.153460 0.081025 0.913557 H\n0.346540 0.918975 0.413557 H\n0.937191 0.388914 0.346012 H\n0.562809 0.611086 0.846012 H\n0.437191 0.111086 0.653988 H\n0.062809 0.888914 0.153988 H\n0.034152 0.292821 0.365476 H\n0.465848 0.707179 0.865476 H\n0.534152 0.207179 0.634524 H\n0.965848 0.792821 0.134524 H\n0.664444 0.424367 0.448524 H\n0.835556 0.575633 0.948524 H\n0.164444 0.075633 0.551476 H\n0.335556 0.924367 0.051476 H\n0.664462 0.361533 0.547922 H\n0.835538 0.638467 0.047922 H\n0.164462 0.138467 0.452078 H\n0.335538 0.861533 0.952078 H\n0.554264 0.822248 0.437062 H\n0.945736 0.177752 0.937062 H\n0.054264 0.677752 0.562938 H\n0.445736 0.322248 0.062938 H\n0.687874 0.789857 0.375604 H\n0.812126 0.210143 0.875604 H\n0.187874 0.710143 0.624396 H\n0.312126 0.289857 0.124396 H\n0.545440 0.853297 0.038073 H\n0.954560 0.146703 0.538073 H\n0.045440 0.646703 0.961927 H\n0.454560 0.353297 0.461927 H\n0.671732 0.795475 0.092361 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,
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"elements": [
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"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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"updated_at": "2021-11-28T01:35:07.712000Z",
"spacegroup": 19
},
{
"id": "mp-1097643",
"created_at": "2022-09-04T14:40:59.686553Z",
"structure_string": "Hf2 Co1 Os1\n1.0\n-4.641755 5.673072 8.018047\n4.641755 -5.673072 8.018047\n4.641755 5.673072 -8.018047\nHf Co Os\n2 1 1\ndirect\n0.000000 0.247557 0.247557 Hf\n0.000000 0.752443 0.752443 Hf\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Os\n",
"nsites": 4,
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"elements": [
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"Co",
"Os"
],
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"density": 1.191777639887505,
"density_atomic": 0.004736209373432549,
"volume": 844.5572576325983,
"volume_molar": 127.15106713357727,
"formula_full": "Hf2 Co1 Os1",
"formula_reduced": "Hf2CoOs",
"formula_anonymous": "ABC2",
"energy": -24.3123962,
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"updated_at": "2021-11-28T01:35:11.044000Z",
"spacegroup": 71
},
{
"id": "mp-568498",
"created_at": "2022-09-04T14:40:59.721051Z",
"structure_string": "Sm2 C3 N6\n1.0\n1.963864 7.358170 0.000000\n-1.963864 7.358170 0.000000\n0.000000 0.584855 5.278264\nSm C N\n2 3 6\ndirect\n0.865473 0.865473 0.071142 Sm\n0.134527 0.134527 0.928858 Sm\n0.327946 0.327946 0.593865 C\n0.672054 0.672054 0.406135 C\n0.000000 0.000000 0.500000 C\n0.989087 0.989087 0.733505 N\n0.689528 0.689528 0.170487 N\n0.657565 0.657565 0.636731 N\n0.010913 0.010913 0.266495 N\n0.310472 0.310472 0.829513 N\n0.342435 0.342435 0.363269 N\n",
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],
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"volume": 152.54652903774647,
"volume_molar": 8.351424275588515,
"formula_full": "Sm2 C3 N6",
"formula_reduced": "Sm2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -97.67751896999998,
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:40:59.758496Z",
"structure_string": "Tb1 H9 C5 N2 O8\n1.0\n3.655592 5.660639 0.000000\n-3.655592 5.660639 0.000000\n0.000000 1.999555 6.373914\nTb H C N O\n1 9 5 2 8\ndirect\n0.515890 0.484110 0.000000 Tb\n0.158553 0.282828 0.421366 H\n0.717172 0.841447 0.578634 H\n0.249638 0.001384 0.540185 H\n0.998616 0.750362 0.459815 H\n0.978938 0.045694 0.818281 H\n0.954306 0.021062 0.181719 H\n0.346390 0.028846 0.119578 H\n0.971154 0.653610 0.880422 H\n0.597089 0.402911 0.500000 H\n0.979023 0.196827 0.706055 C\n0.803173 0.020977 0.293945 C\n0.456187 0.016383 0.964489 C\n0.983617 0.543813 0.035511 C\n0.446618 0.553382 0.500000 C\n0.142144 0.160503 0.543579 N\n0.839497 0.857856 0.456421 N\n0.834894 0.381927 0.736784 O\n0.618073 0.165106 0.263216 O\n0.502345 0.845379 0.886090 O\n0.154621 0.497655 0.113910 O\n0.370344 0.639915 0.666054 O\n0.360085 0.629656 0.333946 O\n0.830174 0.474243 0.121991 O\n0.525757 0.169826 0.878009 O\n",
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{
"id": "mp-1218366",
"created_at": "2022-09-04T14:40:59.807755Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n-5.380686 0.000872 0.000014\n-0.000871 5.381519 0.000011\n0.000020 -0.000014 -7.761486\nSr Ca Mn O\n2 2 4 12\ndirect\n0.500000 0.000000 0.250052 Sr\n0.000000 0.500000 0.750059 Sr\n0.000000 0.500000 0.249940 Ca\n0.500000 0.000000 0.749948 Ca\n0.000002 0.000002 0.500010 Mn\n0.499999 0.500001 0.500002 Mn\n0.500001 0.499998 0.000008 Mn\n0.000000 0.999999 0.999995 Mn\n0.500000 0.499999 0.250003 O\n0.000000 0.999999 0.750013 O\n0.999999 0.000001 0.250000 O\n0.499999 0.500001 0.750016 O\n0.202128 0.297860 0.489137 O\n0.702132 0.797863 0.989135 O\n0.797872 0.702140 0.489137 O\n0.297867 0.202137 0.989135 O\n0.797898 0.297894 0.010852 O\n0.297902 0.797892 0.510851 O\n0.202101 0.702106 0.010853 O\n0.702098 0.202108 0.510852 O\n",
"nsites": 20,
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"elements": [
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"density": 4.929232716434554,
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"formula_full": "Sr2 Ca2 Mn4 O12",
"formula_reduced": "SrCaMn2O6",
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"energy": -152.60819843,
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"updated_at": "2021-11-28T01:35:10.701000Z",
"spacegroup": 121
},
{
"id": "mp-1028268",
"created_at": "2022-09-04T14:40:59.703154Z",
"structure_string": "Li1 Mg14 Sn1\n1.0\n6.342416 0.013541 0.000000\n-3.159481 5.472381 0.000000\n0.000000 0.000000 10.454199\nLi Mg Sn\n1 14 1\ndirect\n0.166644 0.833322 0.125000 Li\n0.166648 0.333324 0.625000 Mg\n0.166758 0.833379 0.625000 Mg\n0.667025 0.333978 0.125000 Mg\n0.666678 0.333117 0.625000 Mg\n0.667025 0.833046 0.125000 Mg\n0.666678 0.833560 0.625000 Mg\n0.333227 0.166327 0.375156 Mg\n0.333227 0.166327 0.874844 Mg\n0.333227 0.666901 0.375156 Mg\n0.333227 0.666901 0.874844 Mg\n0.832931 0.166466 0.375322 Mg\n0.832931 0.166466 0.874678 Mg\n0.833354 0.666677 0.375395 Mg\n0.833354 0.666677 0.874605 Mg\n0.167067 0.333533 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Li1 Mg14 Sn1",
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{
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