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{
"id": "mp-770382",
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{
"id": "mp-1027549",
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"structure_string": "Mo3 W1 Se6 S2\n1.0\n1.645823 -2.850649 0.000000\n1.645823 2.850649 0.000000\n0.000000 0.000000 37.400004\nMo W Se S\n3 1 6 2\ndirect\n0.333333 0.666667 0.093910 Mo\n0.333333 0.666667 0.469655 Mo\n0.666667 0.333333 0.281776 Mo\n0.666667 0.333333 0.657568 W\n0.333333 0.666667 0.326861 Se\n0.333333 0.666667 0.702871 Se\n0.666667 0.333333 0.424591 Se\n0.666667 0.333333 0.514707 Se\n0.333333 0.666667 0.236721 Se\n0.333333 0.666667 0.612259 Se\n0.666667 0.333333 0.052915 S\n0.666667 0.333333 0.134915 S\n",
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"formula_full": "Mo3 W1 Se6 S2",
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},
{
"id": "mp-1174951",
"created_at": "2022-09-04T14:48:30.667748Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.049216 0.000000 0.000000\n0.901151 5.085091 0.000000\n0.816995 2.451941 8.391211\nLi Mn Co O\n7 2 3 12\ndirect\n0.243849 0.417313 0.091846 Li\n0.751757 0.587726 0.911443 Li\n0.255470 0.756070 0.743710 Li\n0.241929 0.074998 0.421673 Li\n0.752953 0.242321 0.261696 Li\n0.755661 0.913165 0.577065 Li\n0.003089 0.668046 0.334877 Li\n0.997840 0.995217 0.002439 Mn\n0.498985 0.831005 0.170610 Mn\n0.496014 0.171499 0.823423 Co\n0.994640 0.338920 0.657166 Co\n0.494814 0.515008 0.495437 Co\n0.138919 0.033673 0.192449 O\n0.634413 0.175823 0.037737 O\n0.119689 0.339493 0.875760 O\n0.143523 0.685181 0.547926 O\n0.607190 0.870304 0.363015 O\n0.627381 0.526072 0.711079 O\n0.358665 0.806621 0.970075 O\n0.877614 0.970575 0.804362 O\n0.382407 0.135490 0.630952 O\n0.396906 0.489136 0.283878 O\n0.857833 0.661409 0.118492 O\n0.868460 0.294937 0.472891 O\n",
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{
"id": "mp-684694",
"created_at": "2022-09-04T14:48:30.696224Z",
"structure_string": "Yb16 Se24\n1.0\n-4.409206 4.409206 13.713481\n4.409206 -4.409206 13.713481\n4.409206 4.409206 -13.713481\nYb Se\n16 24\ndirect\n0.239495 0.344071 0.661573 Yb\n0.682498 0.577922 0.338427 Yb\n0.409814 0.909814 0.500000 Yb\n0.737519 0.125000 0.112519 Yb\n0.510505 0.672078 0.604576 Yb\n0.340186 0.340186 0.000000 Yb\n0.067502 0.905929 0.395424 Yb\n0.012481 0.625000 0.887481 Yb\n0.094071 0.489495 0.161573 Yb\n0.875000 0.987519 0.612519 Yb\n0.659814 0.659814 0.000000 Yb\n0.375000 0.262481 0.387481 Yb\n0.327922 0.932498 0.838427 Yb\n0.090186 0.590186 0.500000 Yb\n0.422078 0.760505 0.104576 Yb\n0.655929 0.317502 0.895424 Yb\n0.342231 0.615177 0.090688 Se\n0.071943 0.026612 0.304323 Se\n0.524489 0.251543 0.909312 Se\n0.407769 0.998457 0.772946 Se\n0.225511 0.634823 0.227054 Se\n0.722289 0.767620 0.695677 Se\n0.027711 0.223388 0.545331 Se\n0.717014 0.893635 0.079579 Se\n0.678057 0.482380 0.454669 Se\n0.362565 0.282986 0.176621 Se\n0.814056 0.637435 0.920421 Se\n0.776612 0.321943 0.804323 Se\n0.517620 0.972289 0.195677 Se\n0.106365 0.185944 0.823379 Se\n0.365177 0.592231 0.590688 Se\n0.973388 0.277711 0.045331 Se\n0.001543 0.774489 0.409312 Se\n0.748457 0.657769 0.272946 Se\n0.232380 0.928057 0.954669 Se\n0.032986 0.612565 0.676621 Se\n0.935944 0.356365 0.323379 Se\n0.384823 0.475511 0.727054 Se\n0.643635 0.967014 0.579579 Se\n0.387435 0.064056 0.420421 Se\n",
"nsites": 40,
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"formula_full": "Yb16 Se24",
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"energy": -179.96893206000004,
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},
{
"id": "mp-673319",
"created_at": "2022-09-04T14:48:30.698417Z",
"structure_string": "U1 H2 O4\n1.0\n4.178436 0.000000 0.000000\n-0.017135 4.179075 0.000000\n-2.060454 -2.092935 5.225901\nU H O\n1 2 4\ndirect\n0.002193 0.997701 0.005268 U\n0.149954 0.632780 0.522254 H\n0.642675 0.153632 0.486065 H\n0.220811 0.823850 0.403407 O\n0.828999 0.222276 0.605704 O\n0.998052 0.503909 0.005510 O\n0.508844 0.994645 0.005807 O\n",
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"elements": [
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],
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"density": 5.532585538092994,
"density_atomic": 0.07670840313436308,
"volume": 91.25466981418896,
"volume_molar": 7.850692380405271,
"formula_full": "U1 H2 O4",
"formula_reduced": "U(HO2)2",
"formula_anonymous": "AB2C4",
"energy": -48.10963564,
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{
"id": "mp-631425",
"created_at": "2022-09-04T14:48:30.701031Z",
"structure_string": "Fe1 Tc2 Cl1\n1.0\n0.000000 2.998925 2.998925\n2.998925 0.000000 2.998925\n2.998925 2.998925 0.000000\nFe Tc Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n0.000000 0.000000 0.000000 Cl\n",
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{
"id": "mp-1192146",
"created_at": "2022-09-04T14:48:30.714646Z",
"structure_string": "Nb4 Te16 Os4\n1.0\n3.778927 0.000000 0.000000\n0.000000 12.617303 0.000000\n0.000000 0.000000 13.657905\nNb Te Os\n4 16 4\ndirect\n0.500000 0.941140 0.505870 Nb\n0.000000 0.058860 0.005870 Nb\n0.500000 0.724624 0.989519 Nb\n0.000000 0.275376 0.489519 Nb\n0.500000 0.933526 0.895141 Te\n0.000000 0.066474 0.395141 Te\n0.500000 0.802897 0.354259 Te\n0.000000 0.197103 0.854259 Te\n0.500000 0.652293 0.591246 Te\n0.000000 0.347707 0.091246 Te\n0.500000 0.583207 0.137519 Te\n0.000000 0.416793 0.637519 Te\n0.500000 0.434890 0.899858 Te\n0.000000 0.565110 0.399858 Te\n0.500000 0.324741 0.347523 Te\n0.000000 0.675259 0.847523 Te\n0.500000 0.149915 0.603414 Te\n0.000000 0.850085 0.103414 Te\n0.500000 0.108864 0.147631 Te\n0.000000 0.891136 0.647631 Te\n0.500000 0.455071 0.502687 Os\n0.000000 0.544929 0.002687 Os\n0.500000 0.236882 0.989335 Os\n0.000000 0.763118 0.489335 Os\n",
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{
"id": "mp-1540553",
"created_at": "2022-09-04T14:48:30.804938Z",
"structure_string": "Rb2 Ti1 Te3 O12\n1.0\n5.112932 -0.031384 -5.112945\n-5.144317 5.144317 0.000000\n5.112958 5.112958 0.031394\nRb Ti Te O\n2 1 3 12\ndirect\n0.261753 0.128192 0.630879 Rb\n0.738247 0.866439 0.369121 Rb\n0.000000 0.497336 0.000000 Ti\n0.499998 0.497332 0.999997 Te\n0.500002 0.997334 0.000003 Te\n0.000000 0.497334 0.500000 Te\n0.651841 0.823255 0.929367 O\n0.868811 0.431748 0.319320 O\n0.253733 0.431753 0.934391 O\n0.255271 0.823256 0.325919 O\n0.253731 0.816648 0.934409 O\n0.255276 0.426690 0.325916 O\n0.348159 0.171413 0.070633 O\n0.131189 0.562937 0.680680 O\n0.746269 0.562916 0.065591 O\n0.744724 0.171414 0.674084 O\n0.746267 0.178020 0.065609 O\n0.744729 0.567985 0.674081 O\n",
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{
"id": "mp-1176610",
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"structure_string": "Li4 Ni4 P12 O36\n1.0\n8.437970 0.000000 0.000000\n0.000000 8.537694 0.000000\n0.000000 0.000000 8.851871\nLi Ni P O\n4 4 12 36\ndirect\n0.870265 0.642932 0.337784 Li\n0.629735 0.357068 0.837784 Li\n0.129735 0.142932 0.162216 Li\n0.370265 0.857068 0.662216 Li\n0.653776 0.631222 0.612215 Ni\n0.846224 0.368778 0.112215 Ni\n0.346224 0.131222 0.887785 Ni\n0.153776 0.868778 0.387785 Ni\n0.798520 0.689367 0.931452 P\n0.027588 0.684236 0.677091 P\n0.186642 0.522896 0.191336 P\n0.313358 0.477104 0.691336 P\n0.472412 0.315764 0.177091 P\n0.701480 0.310633 0.431452 P\n0.201480 0.189367 0.568548 P\n0.972412 0.184236 0.822909 P\n0.813358 0.022896 0.308664 P\n0.686642 0.977104 0.808664 P\n0.527588 0.815764 0.322909 P\n0.298520 0.810633 0.068548 P\n0.959702 0.733379 0.839997 O\n0.630559 0.686590 0.384839 O\n0.840039 0.624928 0.083935 O\n0.225641 0.636700 0.048301 O\n0.894106 0.628765 0.578449 O\n0.413552 0.611897 0.638691 O\n0.128646 0.621673 0.321095 O\n0.690351 0.591391 0.834206 O\n0.139274 0.541742 0.730738 O\n0.360726 0.458258 0.230738 O\n0.809649 0.408609 0.334206 O\n0.371354 0.378327 0.821095 O\n0.086448 0.388103 0.138691 O\n0.605894 0.371235 0.078449 O\n0.274359 0.363300 0.548301 O\n0.659961 0.375072 0.583935 O\n0.869441 0.313410 0.884839 O\n0.540298 0.266621 0.339997 O\n0.040298 0.233379 0.660003 O\n0.369441 0.186590 0.115161 O\n0.159961 0.124928 0.416065 O\n0.774359 0.136700 0.451699 O\n0.105894 0.128765 0.921551 O\n0.586448 0.111897 0.861309 O\n0.871354 0.121673 0.178905 O\n0.309649 0.091391 0.665794 O\n0.860726 0.041742 0.769262 O\n0.639274 0.958258 0.269262 O\n0.190351 0.908609 0.165794 O\n0.628646 0.878327 0.678905 O\n0.913552 0.888103 0.361309 O\n0.394106 0.871235 0.421551 O\n0.725641 0.863300 0.951699 O\n0.340039 0.875072 0.916065 O\n0.130559 0.813410 0.615161 O\n0.459702 0.766621 0.160003 O\n",
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{
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},
{
"id": "mp-753171",
"created_at": "2022-09-04T14:48:30.640839Z",
"structure_string": "Li4 Cu2 F8\n1.0\n5.235997 0.000000 0.000000\n0.000000 5.736858 0.000000\n0.000000 2.782491 5.101639\nLi Cu F\n4 2 8\ndirect\n0.210679 0.452566 0.071239 Li\n0.789321 0.452566 0.571239 Li\n0.729499 0.662272 0.007783 Li\n0.270501 0.662272 0.507783 Li\n0.744534 0.013536 0.467391 Cu\n0.255466 0.013536 0.967391 Cu\n0.094296 0.360770 0.784186 F\n0.051723 0.828196 0.828531 F\n0.948277 0.828196 0.328531 F\n0.905704 0.360770 0.284186 F\n0.580744 0.664288 0.690111 F\n0.572297 0.144170 0.674154 F\n0.427703 0.144170 0.174154 F\n0.419256 0.664288 0.190111 F\n",
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{
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"structure_string": "B2 Pt3\n1.0\n-1.584742 -2.740170 -0.007057\n-1.584742 2.740170 0.007057\n0.000000 -0.013810 -7.367953\nB Pt\n2 3\ndirect\n0.000381 0.999619 0.332751 B\n0.000354 0.999646 0.720334 B\n0.332615 0.667385 0.861312 Pt\n0.666818 0.333182 0.174333 Pt\n0.668832 0.331168 0.536269 Pt\n",
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}