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{
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{
"id": "mp-1246179",
"created_at": "2022-09-04T14:39:07.111653Z",
"structure_string": "Li2 Os1 N2\n1.0\n3.272272 0.170740 0.031545\n-1.488271 2.577761 0.000000\n0.052204 0.030139 5.234118\nLi Os N\n2 1 2\ndirect\n0.691238 0.345618 0.364452 Li\n0.308762 0.654382 0.635548 Li\n0.000000 0.000000 0.000000 Os\n0.645875 0.322937 0.790361 N\n0.354125 0.677063 0.209639 N\n",
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{
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{
"id": "mp-504236",
"created_at": "2022-09-04T14:41:11.707580Z",
"structure_string": "Li9 Ni9 P12 O48\n1.0\n8.027625 0.000000 0.000000\n0.012968 8.912966 0.000000\n0.050580 0.854877 13.003213\nLi Ni P O\n9 9 12 48\ndirect\n0.864404 0.771110 0.836923 Li\n0.136999 0.898224 0.500207 Li\n0.637320 0.264502 0.832078 Li\n0.634242 0.596603 0.504918 Li\n0.639434 0.934037 0.166580 Li\n0.367973 0.069232 0.828135 Li\n0.363802 0.404777 0.500678 Li\n0.863766 0.429540 0.165328 Li\n0.133108 0.237981 0.166672 Li\n0.507826 0.670756 0.833982 Ni\n0.492818 0.996222 0.499614 Ni\n0.139906 0.559885 0.840647 Ni\n0.000554 0.159697 0.830069 Ni\n0.002617 0.507592 0.504220 Ni\n0.994610 0.835636 0.166648 Ni\n0.360276 0.727200 0.172109 Ni\n0.859631 0.108611 0.493379 Ni\n0.502354 0.326365 0.163799 Ni\n0.804056 0.137506 0.050512 P\n0.299909 0.026410 0.279413 P\n0.691776 0.638053 0.054054 P\n0.692294 0.314731 0.383251 P\n0.191477 0.521912 0.283621 P\n0.191611 0.194341 0.611814 P\n0.799569 0.807467 0.387637 P\n0.809146 0.474927 0.722131 P\n0.300124 0.694098 0.616710 P\n0.204881 0.859014 0.946620 P\n0.307011 0.350992 0.948757 P\n0.702448 0.973345 0.717442 P\n0.920093 0.917447 0.437141 O\n0.627822 0.151537 0.098161 O\n0.925289 0.248372 0.094568 O\n0.297879 0.322263 0.065364 O\n0.360480 0.190326 0.259367 O\n0.635996 0.473252 0.072360 O\n0.656306 0.141335 0.413924 O\n0.703415 0.007863 0.597809 O\n0.070039 0.418302 0.236531 O\n0.878462 0.985601 0.764481 O\n0.380801 0.846381 0.899357 O\n0.081762 0.749848 0.898935 O\n0.699295 0.680106 0.936945 O\n0.650173 0.807625 0.739181 O\n0.342868 0.525085 0.920624 O\n0.352312 0.860044 0.595257 O\n0.298285 0.659330 0.736384 O\n0.934247 0.583969 0.769504 O\n0.299105 0.986594 0.396935 O\n0.123633 0.015522 0.232519 O\n0.634995 0.491345 0.772336 O\n0.127934 0.347749 0.895517 O\n0.622687 0.818948 0.434504 O\n0.124191 0.682235 0.569789 O\n0.427994 0.249507 0.898596 O\n0.802538 0.169768 0.931840 O\n0.422799 0.584007 0.572776 O\n0.803944 0.514282 0.604989 O\n0.421052 0.918390 0.227800 O\n0.799356 0.843423 0.269763 O\n0.860117 0.308806 0.743024 O\n0.860250 0.643952 0.409998 O\n0.854506 0.971216 0.073682 O\n0.146448 0.022846 0.924340 O\n0.141006 0.360668 0.592247 O\n0.197356 0.153210 0.728848 O\n0.156347 0.695254 0.252551 O\n0.580396 0.083672 0.761696 O\n0.200586 0.497865 0.400720 O\n0.571981 0.418836 0.431599 O\n0.203706 0.823139 0.065778 O\n0.566837 0.748272 0.101367 O\n0.871303 0.318919 0.436663 O\n0.365081 0.177194 0.561181 O\n0.865223 0.653016 0.104025 O\n0.370665 0.516342 0.230286 O\n0.065299 0.086314 0.564507 O\n0.701183 0.339259 0.266278 O\n",
"nsites": 78,
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"elements": [
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],
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"density": 3.088353844113522,
"density_atomic": 0.08383678190585943,
"volume": 930.3792228998775,
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"formula_full": "Li9 Ni9 P12 O48",
"formula_reduced": "Li3Ni3(PO4)4",
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"spacegroup": 1
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{
"id": "mp-23972",
"created_at": "2022-09-04T14:39:07.124114Z",
"structure_string": "Fe4 P6 H6 O18\n1.0\n4.079923 -7.066634 0.000000\n4.079923 7.066634 0.000000\n0.000000 0.000000 7.489135\nFe P H O\n4 6 6 18\ndirect\n0.333333 0.666667 0.950792 Fe\n0.666667 0.333333 0.450792 Fe\n0.666667 0.333333 0.049208 Fe\n0.333333 0.666667 0.549208 Fe\n0.357216 0.047076 0.750000 P\n0.310140 0.357216 0.250000 P\n0.047076 0.689860 0.250000 P\n0.952924 0.310140 0.750000 P\n0.689860 0.642784 0.750000 P\n0.642784 0.952924 0.250000 P\n0.818384 0.838487 0.750000 H\n0.979897 0.818384 0.250000 H\n0.838487 0.020103 0.250000 H\n0.161513 0.979897 0.750000 H\n0.020103 0.181616 0.750000 H\n0.181616 0.161513 0.250000 H\n0.565374 0.837883 0.421636 O\n0.727492 0.565374 0.921636 O\n0.837883 0.272508 0.921636 O\n0.162117 0.727492 0.421636 O\n0.512734 0.382737 0.250000 O\n0.129997 0.512734 0.750000 O\n0.382737 0.870003 0.750000 O\n0.617263 0.129997 0.250000 O\n0.870003 0.487266 0.250000 O\n0.487266 0.617263 0.750000 O\n0.565374 0.837883 0.078364 O\n0.727492 0.565374 0.578364 O\n0.837883 0.272508 0.578364 O\n0.162117 0.727492 0.078364 O\n0.272508 0.434626 0.078364 O\n0.434626 0.162117 0.578364 O\n0.434626 0.162117 0.921636 O\n0.272508 0.434626 0.421636 O\n",
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"density": 2.704197645540299,
"density_atomic": 0.07873225613903186,
"volume": 431.843334197867,
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"formula_full": "Fe4 P6 H6 O18",
"formula_reduced": "Fe2P3(HO3)3",
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"energy": -241.293687,
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},
{
"id": "mp-11438",
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"structure_string": "Sc1 Ga6 Fe6\n1.0\n-2.496677 4.215819 4.299126\n2.496677 -4.215819 4.299126\n2.496677 4.215819 -4.299126\nSc Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Sc\n0.326554 0.000000 0.326554 Ga\n0.340610 0.340610 0.000000 Ga\n0.659390 0.659390 0.000000 Ga\n0.823362 0.323362 0.500000 Ga\n0.176638 0.676638 0.500000 Ga\n0.673446 0.000000 0.673446 Ga\n0.756276 0.500000 0.256276 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.243724 0.500000 0.743724 Fe\n",
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"volume": 181.00246205354983,
"volume_molar": 8.384786956869505,
"formula_full": "Sc1 Ga6 Fe6",
"formula_reduced": "Sc(GaFe)6",
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"energy": -79.48143934,
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{
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"structure_string": "Zr1 Nb1 C1 N1\n1.0\n5.383668 -1.614011 0.000000\n5.383668 1.614011 0.000000\n4.899792 0.000000 2.753354\nZr Nb C N\n1 1 1 1\ndirect\n0.252351 0.252351 0.252351 Zr\n0.746778 0.746778 0.746778 Nb\n0.003276 0.003276 0.003276 C\n0.497595 0.497595 0.497595 N\n",
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{
"id": "mp-1290773",
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"structure_string": "Li2 Fe4 C8 O24\n1.0\n-1.993804 -2.134546 -4.606720\n-7.532970 6.472822 -0.860578\n7.571351 4.847917 -4.439178\nLi Fe C O\n2 4 8 24\ndirect\n0.407696 0.357589 0.178442 Li\n0.913391 0.854618 0.679506 Li\n0.359214 0.010545 0.507522 Fe\n0.601850 0.485754 0.487318 Fe\n0.843738 0.511911 0.005839 Fe\n0.105223 0.987725 0.989778 Fe\n0.950012 0.704170 0.918071 C\n0.456745 0.203818 0.419562 C\n0.711374 0.417924 0.704789 C\n0.217420 0.914393 0.206640 C\n0.712994 0.576642 0.293414 C\n0.213954 0.075640 0.791844 C\n0.912020 0.284597 0.075244 C\n0.416532 0.781214 0.573121 C\n0.005589 0.808689 0.870154 O\n0.505053 0.307918 0.368884 O\n0.723829 0.675410 0.915627 O\n0.232472 0.170089 0.413466 O\n0.490187 0.410392 0.645560 O\n0.994340 0.909604 0.152309 O\n0.865991 0.457179 0.632113 O\n0.370089 0.952101 0.130307 O\n0.770965 0.389049 0.821046 O\n0.288475 0.885524 0.321695 O\n0.116471 0.623895 0.968384 O\n0.625625 0.127571 0.473851 O\n0.774028 0.620911 0.192258 O\n0.291212 0.118613 0.693967 O\n0.693747 0.348289 0.071953 O\n0.202054 0.849563 0.573622 O\n0.866511 0.552717 0.393309 O\n0.363160 0.052634 0.896045 O\n0.486152 0.550121 0.305339 O\n0.987537 0.049371 0.798992 O\n0.093646 0.357604 0.063633 O\n0.602787 0.849091 0.558426 O\n0.946386 0.160098 0.089564 O\n0.437057 0.657093 0.588979 O\n",
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"formula_full": "Li2 Fe4 C8 O24",
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{
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"created_at": "2022-09-04T14:39:07.137195Z",
"structure_string": "Mn1 Cr1\n1.0\n1.414325 -2.017123 0.000000\n1.414325 2.017123 0.000000\n0.000000 0.000000 3.984864\nMn Cr\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n",
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"density": 7.80980876609525,
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{
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"structure_string": "Nd4 Cl8\n1.0\n3.601588 0.000000 0.000000\n0.000000 8.762357 0.000000\n0.000000 0.000000 10.089425\nNd Cl\n4 8\ndirect\n0.250000 0.127637 0.178906 Nd\n0.750000 0.872363 0.821094 Nd\n0.250000 0.372363 0.678906 Nd\n0.750000 0.627637 0.321094 Nd\n0.250000 0.450110 0.161677 Cl\n0.750000 0.549890 0.838323 Cl\n0.250000 0.049890 0.661677 Cl\n0.750000 0.950110 0.338323 Cl\n0.250000 0.832982 0.046953 Cl\n0.750000 0.167018 0.953047 Cl\n0.250000 0.667018 0.546953 Cl\n0.750000 0.332982 0.453047 Cl\n",
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{
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"structure_string": "Sr6 Co6 N10\n1.0\n5.619590 -0.242861 -0.123811\n-0.945487 7.466454 -0.134342\n-1.996785 -3.116549 7.570286\nSr Co N\n6 6 10\ndirect\n0.771961 0.426979 0.596095 Sr\n0.228039 0.573021 0.403905 Sr\n0.666483 0.854993 0.885411 Sr\n0.333517 0.145007 0.114589 Sr\n0.698380 0.685919 0.228555 Sr\n0.301620 0.314081 0.771445 Sr\n0.905874 0.322738 0.986311 Co\n0.094126 0.677262 0.013689 Co\n0.675809 0.976681 0.588071 Co\n0.324191 0.023319 0.411929 Co\n0.083170 0.877659 0.697215 Co\n0.916830 0.122341 0.302785 Co\n0.934599 0.097443 0.809333 N\n0.065401 0.902557 0.190667 N\n0.732031 0.727161 0.554006 N\n0.267969 0.272839 0.445994 N\n0.758716 0.505507 0.912291 N\n0.241284 0.494493 0.087709 N\n0.335913 0.952372 0.605429 N\n0.664087 0.047628 0.394571 N\n0.181446 0.749014 0.843604 N\n0.818554 0.250986 0.156396 N\n",
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{
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"structure_string": "Fe4 Cu2 O8\n1.0\n2.989678 -3.017344 4.266551\n2.989224 3.016734 -4.266659\n2.989067 3.017267 4.266932\nFe Cu O\n4 2 8\ndirect\n0.749986 0.375011 0.874996 Fe\n0.250010 0.375011 0.374998 Fe\n0.750021 0.375016 0.374993 Fe\n0.249992 0.874991 0.374980 Fe\n0.999949 0.003450 0.996566 Cu\n0.500028 0.746695 0.753241 Cu\n0.771370 0.610566 0.618107 O\n0.231500 0.615886 0.615761 O\n0.768590 0.152947 0.615565 O\n0.268710 0.134254 0.134321 O\n0.728502 0.139391 0.132035 O\n0.228521 0.610449 0.160774 O\n0.271626 0.139550 0.589128 O\n0.731195 0.596783 0.134535 O\n",
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],
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{
"id": "mp-641743",
"created_at": "2022-09-04T14:39:10.264406Z",
"structure_string": "Yb11 Sm4 Se22\n1.0\n2.114797 21.282730 0.000000\n-2.114797 21.282730 0.000000\n0.000000 1.561256 11.796264\nYb Sm Se\n11 4 22\ndirect\n0.062799 0.062799 0.162823 Yb\n0.937201 0.937201 0.837177 Yb\n0.201290 0.201290 0.522817 Yb\n0.461197 0.461197 0.201705 Yb\n0.733369 0.733369 0.861407 Yb\n0.661122 0.661122 0.180737 Yb\n0.266631 0.266631 0.138593 Yb\n0.000000 0.000000 0.500000 Yb\n0.798710 0.798710 0.477183 Yb\n0.338878 0.338878 0.819263 Yb\n0.538803 0.538803 0.798295 Yb\n0.374511 0.374511 0.159231 Sm\n0.109105 0.109105 0.498138 Sm\n0.625489 0.625489 0.840769 Sm\n0.890895 0.890895 0.501862 Sm\n0.859127 0.859127 0.988394 Se\n0.264071 0.264071 0.379183 Se\n0.275347 0.275347 0.896429 Se\n0.999876 0.999876 0.735576 Se\n0.000124 0.000124 0.264424 Se\n0.140873 0.140873 0.011606 Se\n0.551706 0.551706 0.504813 Se\n0.735929 0.735929 0.620817 Se\n0.724653 0.724653 0.103571 Se\n0.911607 0.911607 0.251845 Se\n0.834472 0.834472 0.667316 Se\n0.435078 0.435078 0.993770 Se\n0.412141 0.412141 0.673565 Se\n0.587859 0.587859 0.326435 Se\n0.165528 0.165528 0.332684 Se\n0.820325 0.820325 0.161752 Se\n0.646783 0.646783 0.586924 Se\n0.353217 0.353217 0.413076 Se\n0.448294 0.448294 0.495187 Se\n0.179675 0.179675 0.838248 Se\n0.088393 0.088393 0.748155 Se\n0.564922 0.564922 0.006230 Se\n",
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"elements": [
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],
"chemical_system": "Se-Sm-Yb",
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"volume": 1061.867919257747,
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"updated_at": "2021-11-28T01:34:27.652000Z",
"spacegroup": 12
}
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}