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{
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{
"id": "mp-1031514",
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"structure_string": "Li1 Mg6 Al1 O8\n1.0\n8.485062 0.000000 0.000000\n0.000000 4.200671 0.000000\n0.000000 0.000000 4.200671\nLi Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Li\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.260412 0.000000 0.500000 Mg\n0.739588 -0.000000 0.500000 Mg\n0.260412 0.500000 0.000000 Mg\n0.739588 0.500000 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Al\n0.217185 0.000000 -0.000000 O\n0.782815 -0.000000 0.000000 O\n0.247443 0.500000 0.500000 O\n0.752557 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"structure_string": "Al6 Si4 H6 O20\n1.0\n6.188624 0.000000 0.000000\n0.430501 7.326295 0.000000\n0.270505 3.340819 7.057604\nAl Si H O\n6 4 6 20\ndirect\n0.154356 0.149075 0.396362 Al\n0.845644 0.850925 0.603638 Al\n0.655989 0.648727 0.394160 Al\n0.344011 0.351273 0.605840 Al\n0.716098 0.745239 0.989918 Al\n0.283902 0.254761 0.010082 Al\n0.864296 0.221004 0.704350 Si\n0.135704 0.778996 0.295650 Si\n0.372624 0.725434 0.708723 Si\n0.627376 0.274566 0.291277 Si\n0.797652 0.235688 0.983957 H\n0.202348 0.764312 0.016043 H\n0.120524 0.499274 0.131917 H\n0.879476 0.500726 0.868083 H\n0.630079 0.999782 0.133379 H\n0.369921 0.000218 0.866621 H\n0.848768 0.111017 0.399377 O\n0.151232 0.888983 0.600623 O\n0.349869 0.609195 0.403406 O\n0.650131 0.390805 0.596594 O\n0.308333 0.488234 0.776145 O\n0.691667 0.511766 0.223855 O\n0.796655 0.986964 0.769590 O\n0.203345 0.013036 0.230410 O\n0.366011 0.138721 0.847338 O\n0.633989 0.861279 0.152662 O\n0.865771 0.638181 0.846393 O\n0.134229 0.361819 0.153607 O\n0.576907 0.238208 0.104611 O\n0.423093 0.761792 0.895389 O\n0.087113 0.745451 0.104229 O\n0.912887 0.254549 0.895771 O\n0.431815 0.214813 0.440596 O\n0.568185 0.785187 0.559404 O\n0.934558 0.716585 0.435915 O\n0.065442 0.283415 0.564085 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "Al6 Si4 H6 O20",
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"spacegroup": 2
},
{
"id": "mp-1207192",
"created_at": "2022-09-04T14:47:27.849521Z",
"structure_string": "Nd2 H2 Se2\n1.0\n2.007696 -3.477432 0.000000\n2.007696 3.477432 0.000000\n0.000000 0.000000 8.009414\nNd H Se\n2 2 2\ndirect\n0.333333 0.666667 0.250000 Nd\n0.666667 0.333333 0.750000 Nd\n0.333333 0.666667 0.750000 H\n0.666667 0.333333 0.250000 H\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
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{
"id": "mp-1244866",
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"structure_string": "Ga50 N50\n1.0\n10.718543 -0.213911 -0.209146\n-0.205362 11.369992 0.216450\n-0.183499 0.203680 12.679872\nGa N\n50 50\ndirect\n0.785792 0.821689 0.438372 Ga\n0.292658 0.298009 0.406726 Ga\n0.042690 0.344292 0.828990 Ga\n0.648857 0.529597 0.308525 Ga\n0.442632 0.299055 0.208579 Ga\n0.733435 0.719406 0.655643 Ga\n0.721303 0.789896 0.862507 Ga\n0.976966 0.684696 0.449826 Ga\n0.628567 0.201674 0.132884 Ga\n0.062138 0.474766 0.997898 Ga\n0.895096 0.724425 0.019328 Ga\n0.071328 0.969399 0.099856 Ga\n0.523870 0.541130 0.607386 Ga\n0.798476 0.223551 0.918744 Ga\n0.096567 0.494176 0.409417 Ga\n0.393779 0.685196 0.727844 Ga\n0.748874 0.080862 0.310625 Ga\n0.750675 0.450344 0.064935 Ga\n0.939578 0.563546 0.189516 Ga\n0.952241 0.973569 0.881247 Ga\n0.957383 0.974702 0.514813 Ga\n0.321427 0.535924 0.078010 Ga\n0.883745 0.351921 0.290058 Ga\n0.398687 0.674714 0.246825 Ga\n0.200243 0.610409 0.596240 Ga\n0.459825 0.144831 0.378531 Ga\n0.186148 0.106827 0.298834 Ga\n0.342366 0.580903 0.420556 Ga\n0.953294 0.765566 0.710609 Ga\n0.849053 0.162166 0.674680 Ga\n0.168675 0.388031 0.178187 Ga\n0.479064 0.757194 0.493508 Ga\n0.170448 0.899215 0.935142 Ga\n0.201906 0.683528 0.857035 Ga\n0.507506 0.917282 0.340154 Ga\n0.182937 0.148654 0.943008 Ga\n0.685954 0.001770 0.550740 Ga\n0.556064 0.569229 0.074772 Ga\n0.193606 0.840136 0.521254 Ga\n0.957277 0.833921 0.277558 Ga\n0.756592 0.973065 0.037549 Ga\n0.662359 0.804797 0.182838 Ga\n0.046090 0.174776 0.437034 Ga\n0.133892 0.388242 0.629651 Ga\n0.360968 0.964080 0.147260 Ga\n0.156228 0.746702 0.095753 Ga\n0.843003 0.303865 0.512759 Ga\n0.227108 0.869681 0.323298 Ga\n0.781861 0.542429 0.478252 Ga\n0.834384 0.438475 0.690544 Ga\n0.496270 0.414424 0.317844 N\n0.027608 0.616684 0.780937 N\n0.555538 0.329006 0.552797 N\n0.138271 0.332720 0.482490 N\n0.069595 0.728335 0.581821 N\n0.185738 0.613471 0.000161 N\n0.039515 0.446293 0.267797 N\n0.709659 0.546599 0.626412 N\n0.445672 0.006223 0.608618 N\n0.585060 0.454324 0.832578 N\n0.780650 0.467488 0.222741 N\n0.575043 0.655856 0.211558 N\n0.554738 0.025095 0.812533 N\n0.738044 0.805046 0.041614 N\n0.417792 0.842315 0.964888 N\n0.485743 0.066907 0.861642 N\n0.623027 0.031517 0.116358 N\n0.936626 0.019659 0.729584 N\n0.262941 0.266845 0.246437 N\n0.903687 0.544691 0.032760 N\n0.353772 0.303437 0.937331 N\n0.326565 0.397417 0.919867 N\n0.401672 0.257810 0.705592 N\n0.988804 0.725559 0.161751 N\n0.225400 0.077491 0.749644 N\n0.295768 0.801350 0.191772 N\n0.647697 0.814608 0.542725 N\n0.607360 0.047915 0.405600 N\n0.169199 0.101983 0.676425 N\n0.992591 0.161153 0.083088 N\n0.963603 0.938728 0.667019 N\n0.907783 0.801246 0.875670 N\n0.369814 0.043196 0.555281 N\n0.871469 0.217044 0.380274 N\n0.347230 0.018442 0.298515 N\n0.086112 0.961237 0.251886 N\n0.591307 0.356330 0.832250 N\n0.986536 0.218032 0.154757 N\n0.982852 0.516205 0.775309 N\n0.814870 0.061229 0.925281 N\n0.779979 0.883226 0.288961 N\n0.412104 0.430656 0.386309 N\n0.635565 0.299735 0.504376 N\n0.242229 0.029635 0.044529 N\n0.727967 0.288859 0.033621 N\n0.338703 0.763761 0.594277 N\n0.472615 0.764983 0.941880 N\n0.545511 0.943872 0.159833 N\n0.341336 0.330371 0.674448 N\n0.860838 0.290267 0.786798 N\n",
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"elements": [
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"N"
],
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"formula_full": "Ga50 N50",
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{
"id": "mp-5996",
"created_at": "2022-09-04T14:47:26.890269Z",
"structure_string": "Na8 Ti8 Si8 O36\n1.0\n5.287007 0.000000 0.000000\n0.000000 8.797689 0.000000\n0.000000 0.000000 14.734708\nNa Ti Si O\n8 8 8 36\ndirect\n0.640595 0.936687 0.654343 Na\n0.640595 0.063313 0.845657 Na\n0.859405 0.436687 0.345657 Na\n0.859405 0.563313 0.154343 Na\n0.359405 0.063313 0.345657 Na\n0.359405 0.936687 0.154343 Na\n0.140595 0.563313 0.654343 Na\n0.140595 0.436687 0.845657 Na\n0.130192 0.150354 0.668913 Ti\n0.130192 0.849646 0.831087 Ti\n0.369808 0.650354 0.331087 Ti\n0.369808 0.349646 0.168913 Ti\n0.869808 0.849646 0.331087 Ti\n0.869808 0.150354 0.168913 Ti\n0.630192 0.349646 0.668913 Ti\n0.630192 0.650354 0.831087 Ti\n0.199803 0.841975 0.526518 Si\n0.199803 0.158025 0.973482 Si\n0.300197 0.341975 0.473482 Si\n0.300197 0.658025 0.026518 Si\n0.800197 0.158025 0.473482 Si\n0.800197 0.841975 0.026518 Si\n0.699803 0.658025 0.526518 Si\n0.699803 0.341975 0.973482 Si\n0.008075 0.000000 0.750000 O\n0.491925 0.500000 0.250000 O\n0.991925 0.000000 0.250000 O\n0.508075 0.500000 0.750000 O\n0.440523 0.183285 0.722008 O\n0.440523 0.816715 0.777992 O\n0.059477 0.683285 0.277992 O\n0.059477 0.316715 0.222008 O\n0.559477 0.816715 0.277992 O\n0.559477 0.183285 0.222008 O\n0.940523 0.316715 0.722008 O\n0.940523 0.683285 0.777992 O\n0.435593 0.735008 0.566892 O\n0.435593 0.264992 0.933108 O\n0.759405 0.993810 0.426074 O\n0.064407 0.235008 0.433108 O\n0.564407 0.264992 0.433108 O\n0.564407 0.735008 0.066892 O\n0.935593 0.764992 0.566892 O\n0.935593 0.235008 0.933108 O\n0.240595 0.006190 0.573926 O\n0.240595 0.993810 0.926074 O\n0.259405 0.506190 0.426074 O\n0.259405 0.493810 0.073926 O\n0.701055 0.334806 0.083922 O\n0.701055 0.665194 0.416078 O\n0.798945 0.834806 0.916078 O\n0.798945 0.165194 0.583922 O\n0.298945 0.665194 0.916078 O\n0.298945 0.334806 0.583922 O\n0.201055 0.165194 0.083922 O\n0.201055 0.834806 0.416078 O\n0.740595 0.506190 0.926074 O\n0.740595 0.493810 0.573926 O\n0.759405 0.006190 0.073926 O\n0.064407 0.764992 0.066892 O\n",
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},
{
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"structure_string": "Ni4 As4 O14\n1.0\n0.051589 -0.086681 5.404912\n9.580082 0.140212 -1.239903\n-0.915399 5.118733 -1.477815\nNi As O\n4 4 14\ndirect\n0.311906 0.750000 0.688093 Ni\n0.688094 0.250000 0.311907 Ni\n0.311898 0.250000 0.688101 Ni\n0.688102 0.750000 0.311899 Ni\n0.757520 0.051694 0.757519 As\n0.757520 0.551694 0.757519 As\n0.242479 0.448305 0.242479 As\n0.242480 0.948305 0.242479 As\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.408281 0.113535 0.408288 O\n0.408289 0.613535 0.408281 O\n0.591710 0.386464 0.591718 O\n0.591718 0.886465 0.591711 O\n0.593931 0.144947 0.929934 O\n0.593932 0.644943 0.929941 O\n0.070065 0.355053 0.406070 O\n0.070058 0.855056 0.406069 O\n0.406068 0.355057 0.070057 O\n0.406069 0.855053 0.070065 O\n0.929943 0.144944 0.593931 O\n0.929935 0.644947 0.593930 O\n",
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{
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"structure_string": "Mg8 Ta4 Cr4 O24\n1.0\n5.183552 -0.176822 -0.000011\n0.438651 10.743577 0.000051\n-0.000014 0.000036 7.594442\nMg Ta Cr O\n8 4 4 24\ndirect\n0.999057 0.480946 0.249914 Mg\n0.998899 0.980981 0.250011 Mg\n0.001060 0.019032 0.749955 Mg\n0.001061 0.519017 0.749958 Mg\n0.489831 0.217842 0.250047 Mg\n0.489819 0.717819 0.249926 Mg\n0.510091 0.282132 0.749895 Mg\n0.510062 0.782177 0.750002 Mg\n0.999983 0.250007 0.000026 Ta\n0.999997 0.750047 0.999932 Ta\n0.999980 0.249985 0.500027 Ta\n0.999945 0.749999 0.499944 Ta\n0.499984 0.500071 0.000179 Cr\n0.500003 0.499976 0.499867 Cr\n0.499993 0.999917 0.999970 Cr\n0.500068 0.999854 0.500164 Cr\n0.129816 0.218812 0.750047 O\n0.129805 0.718840 0.749925 O\n0.870218 0.281217 0.250083 O\n0.870148 0.781213 0.249982 O\n0.625872 0.035651 0.249994 O\n0.625924 0.535696 0.250005 O\n0.374106 0.464330 0.750008 O\n0.374073 0.964287 0.750003 O\n0.825005 0.406499 0.566522 O\n0.825195 0.906511 0.566521 O\n0.174999 0.093490 0.433478 O\n0.174812 0.593495 0.433442 O\n0.825189 0.406567 0.933516 O\n0.825127 0.906522 0.933438 O\n0.174839 0.093460 0.066520 O\n0.174953 0.593560 0.066551 O\n0.317203 0.339827 0.433491 O\n0.317205 0.839791 0.433340 O\n0.682831 0.160189 0.933375 O\n0.682849 0.660218 0.933381 O\n0.682841 0.160155 0.566635 O\n0.682796 0.660215 0.566592 O\n0.317141 0.339842 0.066702 O\n0.317220 0.839812 0.066630 O\n",
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{
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},
{
"id": "mp-29783",
"created_at": "2022-09-04T14:47:38.784696Z",
"structure_string": "B40 H72\n1.0\n10.540694 0.000000 0.000000\n0.000000 10.540694 0.000000\n0.000000 0.000000 10.382752\nB H\n40 72\ndirect\n0.375164 0.821900 0.069997 B\n0.178100 0.375164 0.319997 B\n0.821900 0.624836 0.819997 B\n0.624836 0.178100 0.569997 B\n0.647421 0.336864 0.513911 B\n0.663136 0.647421 0.763911 B\n0.336864 0.352579 0.263911 B\n0.352579 0.663136 0.013911 B\n0.805613 0.298199 0.466165 B\n0.701801 0.805613 0.716165 B\n0.298199 0.194387 0.216165 B\n0.194387 0.701801 0.966165 B\n0.783416 0.139306 0.522044 B\n0.860694 0.783416 0.772044 B\n0.139306 0.216584 0.272044 B\n0.216584 0.860694 0.022044 B\n0.751104 0.266537 0.616283 B\n0.733463 0.751104 0.866283 B\n0.266537 0.248896 0.366283 B\n0.248896 0.733463 0.116283 B\n0.218622 0.723249 0.566927 B\n0.276751 0.218622 0.816927 B\n0.723249 0.781378 0.316927 B\n0.781378 0.276751 0.066927 B\n0.199351 0.885210 0.519609 B\n0.114790 0.199351 0.769609 B\n0.885210 0.800649 0.269609 B\n0.800649 0.114790 0.019609 B\n0.356936 0.885920 0.455995 B\n0.114080 0.356936 0.705995 B\n0.885920 0.643064 0.205995 B\n0.643064 0.114080 0.955995 B\n0.376223 0.724027 0.502798 B\n0.275973 0.376223 0.752798 B\n0.724027 0.623777 0.252798 B\n0.623777 0.275973 0.002798 B\n0.325641 0.836322 0.607944 B\n0.163678 0.325641 0.857944 B\n0.836322 0.674359 0.357944 B\n0.674359 0.163678 0.107944 B\n0.669731 0.094610 0.482226 H\n0.905390 0.669731 0.732226 H\n0.094610 0.330269 0.232226 H\n0.330269 0.905390 0.982226 H\n0.566591 0.244535 0.475751 H\n0.755465 0.566591 0.725751 H\n0.244535 0.433409 0.225751 H\n0.433409 0.755465 0.975751 H\n0.703746 0.335759 0.397064 H\n0.664241 0.703746 0.647064 H\n0.335759 0.296254 0.147064 H\n0.296254 0.664241 0.897064 H\n0.806282 0.185862 0.403136 H\n0.814138 0.806282 0.653136 H\n0.185862 0.193718 0.153136 H\n0.193718 0.814138 0.903136 H\n0.544488 0.125282 0.630215 H\n0.874718 0.544488 0.880215 H\n0.125282 0.455512 0.380215 H\n0.455512 0.874718 0.130215 H\n0.634167 0.129782 0.209479 H\n0.870218 0.634167 0.459479 H\n0.129782 0.365833 0.959479 H\n0.365833 0.870218 0.709479 H\n0.536888 0.348163 0.005942 H\n0.651837 0.536888 0.255942 H\n0.348163 0.463112 0.755942 H\n0.463112 0.651837 0.505942 H\n0.574158 0.034516 0.914709 H\n0.965484 0.574158 0.164709 H\n0.034516 0.425842 0.664709 H\n0.425842 0.965484 0.414709 H\n0.879238 0.035919 0.039076 H\n0.964081 0.879238 0.289076 H\n0.035919 0.120762 0.789076 H\n0.120762 0.964081 0.539076 H\n0.841241 0.348945 0.130856 H\n0.651055 0.841241 0.380856 H\n0.348945 0.158759 0.880856 H\n0.158759 0.651055 0.630856 H\n0.623748 0.220507 0.885794 H\n0.779493 0.623748 0.135794 H\n0.220507 0.376252 0.635794 H\n0.376252 0.779493 0.385794 H\n0.757257 0.098210 0.898530 H\n0.901790 0.757257 0.148530 H\n0.098210 0.242743 0.648530 H\n0.242743 0.901790 0.398530 H\n0.861973 0.221703 0.982736 H\n0.778297 0.861973 0.232736 H\n0.221703 0.138027 0.732736 H\n0.138027 0.778297 0.482736 H\n0.728032 0.343629 0.970139 H\n0.656371 0.728032 0.220139 H\n0.343629 0.271968 0.720139 H\n0.271968 0.656371 0.470139 H\n0.587895 0.432522 0.521956 H\n0.567478 0.587895 0.771956 H\n0.432522 0.412105 0.271956 H\n0.412105 0.567478 0.021956 H\n0.894388 0.357890 0.429781 H\n0.642110 0.894388 0.679781 H\n0.357890 0.105612 0.179781 H\n0.105612 0.642110 0.929781 H\n0.851756 0.050619 0.537723 H\n0.949381 0.851756 0.787723 H\n0.050619 0.148244 0.287723 H\n0.148244 0.949381 0.037723 H\n0.789824 0.297153 0.719413 H\n0.702847 0.789824 0.969413 H\n0.297153 0.210176 0.469413 H\n0.210176 0.702847 0.219413 H\n",
"nsites": 112,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7269417763217906,
"density_atomic": 0.09708835223749214,
"volume": 1153.5884317619461,
"volume_molar": 6.202742781409013,
"formula_full": "B40 H72",
"formula_reduced": "B5H9",
"formula_anonymous": "A5B9",
"energy": -529.8019496200001,
"energy_per_atom": -4.730374550178572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -516.91394962,
"band_gap": 5.9591,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:19.119000Z",
"spacegroup": 76
}
]
}