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{
"id": "mp-686160",
"created_at": "2022-09-04T14:40:53.847563Z",
"structure_string": "Li17 Nb20 O60\n1.0\n5.258201 0.000000 0.000000\n2.620449 4.949141 0.000000\n2.599473 0.930310 43.270777\nLi Nb O\n17 20 60\ndirect\n0.589275 0.792500 0.028962 Li\n0.186976 0.495549 0.130305 Li\n0.487401 0.844706 0.179054 Li\n0.388868 0.893645 0.329002 Li\n0.085024 0.547707 0.279914 Li\n0.987622 0.594703 0.429412 Li\n0.689541 0.242632 0.379046 Li\n0.587078 0.295157 0.529470 Li\n0.288375 0.944996 0.479442 Li\n0.186671 0.995257 0.629556 Li\n0.888461 0.645180 0.579522 Li\n0.785911 0.695098 0.729692 Li\n0.488875 0.345216 0.679622 Li\n0.384898 0.394291 0.829867 Li\n0.089707 0.045274 0.779928 Li\n0.686003 0.747683 0.878993 Li\n0.288305 0.442628 0.979801 Li\n0.983627 0.039691 0.000058 Nb\n0.577989 0.734263 0.101267 Nb\n0.272085 0.393128 0.053266 Nb\n0.178353 0.445559 0.203224 Nb\n0.874996 0.091386 0.150621 Nb\n0.773259 0.147659 0.300674 Nb\n0.484307 0.785879 0.251119 Nb\n0.377508 0.843378 0.401775 Nb\n0.077716 0.492686 0.351693 Nb\n0.976170 0.545207 0.501823 Nb\n0.676340 0.194781 0.451766 Nb\n0.576322 0.245397 0.601816 Nb\n0.275733 0.895548 0.551760 Nb\n0.176685 0.944858 0.701864 Nb\n0.875578 0.595367 0.651797 Nb\n0.778835 0.643297 0.801802 Nb\n0.475745 0.294221 0.751813 Nb\n0.375139 0.347467 0.902043 Nb\n0.076659 0.994371 0.851832 Nb\n0.690473 0.685322 0.950192 Nb\n0.362558 0.019229 0.073053 O\n0.198936 0.210500 0.013127 O\n0.697571 0.140219 0.033995 O\n0.869848 0.561742 0.062636 O\n0.395377 0.491593 0.088636 O\n0.928916 0.724608 0.175031 O\n0.270641 0.674081 0.025078 O\n0.809058 0.883743 0.116214 O\n0.318482 0.826958 0.137030 O\n0.477386 0.260915 0.163270 O\n0.029045 0.189230 0.184200 O\n0.519200 0.427470 0.274518 O\n0.876478 0.372774 0.124117 O\n0.404878 0.613995 0.212476 O\n0.923596 0.542668 0.238603 O\n0.090469 0.938236 0.266223 O\n0.617977 0.880711 0.286898 O\n0.130910 0.115483 0.373805 O\n0.445895 0.071401 0.223110 O\n0.007712 0.304316 0.312682 O\n0.521235 0.223812 0.337267 O\n0.674943 0.648731 0.362799 O\n0.214195 0.574960 0.387632 O\n0.730508 0.817434 0.473755 O\n0.074988 0.770553 0.324657 O\n0.612813 0.999917 0.412691 O\n0.124176 0.926897 0.437530 O\n0.275347 0.350329 0.462663 O\n0.811457 0.277174 0.487573 O\n0.330762 0.517492 0.573729 O\n0.679057 0.467354 0.423828 O\n0.212247 0.700529 0.512662 O\n0.724031 0.627828 0.537573 O\n0.875021 0.050565 0.562635 O\n0.410918 0.977739 0.587598 O\n0.931353 0.217154 0.673692 O\n0.278253 0.167725 0.523752 O\n0.812391 0.400457 0.612613 O\n0.324123 0.328087 0.637580 O\n0.474943 0.750348 0.662573 O\n0.010418 0.677890 0.687593 O\n0.532404 0.916624 0.773553 O\n0.878001 0.867631 0.623715 O\n0.412872 0.100013 0.712507 O\n0.924289 0.028344 0.737593 O\n0.074295 0.450007 0.762389 O\n0.608362 0.378445 0.787526 O\n0.128953 0.619999 0.873288 O\n0.477537 0.566988 0.723652 O\n0.013325 0.800413 0.812240 O\n0.525488 0.726029 0.837344 O\n0.676322 0.158320 0.862948 O\n0.221801 0.089893 0.884779 O\n0.727087 0.321293 0.973867 O\n0.075032 0.266988 0.822777 O\n0.602096 0.513542 0.912262 O\n0.123718 0.443643 0.938069 O\n0.295097 0.831143 0.966365 O\n0.818951 0.776034 0.986829 O\n0.644646 0.972669 0.923061 O\n",
"nsites": 97,
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"elements": [
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"Nb",
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],
"chemical_system": "Li-Nb-O",
"density": 4.329687483338095,
"density_atomic": 0.08614102400066637,
"volume": 1126.0604471018319,
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"formula_full": "Li17 Nb20 O60",
"formula_reduced": "Li17Nb20O60",
"formula_anonymous": "A17B20C60",
"energy": -807.12006068,
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"updated_at": "2021-11-28T01:35:00.791000Z",
"spacegroup": 1
},
{
"id": "mp-859873",
"created_at": "2022-09-04T14:40:54.975694Z",
"structure_string": "Li2 Mn2 F6\n1.0\n2.953601 -5.115788 0.000000\n2.953601 5.115788 0.000000\n0.000000 0.000000 5.897964\nLi Mn F\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.154403 0.845597 0.750000 F\n0.154403 0.308806 0.750000 F\n0.308806 0.154403 0.250000 F\n0.691194 0.845597 0.750000 F\n0.845597 0.691194 0.250000 F\n0.845597 0.154403 0.250000 F\n",
"nsites": 10,
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"elements": [
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],
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"volume": 178.23643141457626,
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"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -63.1590179,
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},
{
"id": "mp-540292",
"created_at": "2022-09-04T14:40:54.978095Z",
"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.763543 -0.002250 -0.168207\n-3.015523 6.298297 0.043798\n0.008667 0.001460 8.061367\nLi Cr P O\n4 4 4 20\ndirect\n0.700263 0.191524 0.572530 Li\n0.220430 0.283585 0.072770 Li\n0.299737 0.808476 0.427470 Li\n0.779570 0.716415 0.927230 Li\n0.242864 0.495376 0.744245 Cr\n0.244230 0.998848 0.755825 Cr\n0.757136 0.504624 0.255755 Cr\n0.755770 0.001152 0.244175 Cr\n0.237195 0.751499 0.087571 P\n0.737400 0.755435 0.587099 P\n0.762805 0.248501 0.912429 P\n0.262600 0.244565 0.412901 P\n0.556330 0.084397 0.821586 O\n0.644185 0.882552 0.474584 O\n0.081883 0.640162 0.232995 O\n0.736346 0.740473 0.176006 O\n0.935376 0.912276 0.690796 O\n0.717072 0.414319 0.013062 O\n0.064624 0.087724 0.309204 O\n0.443670 0.915603 0.178414 O\n0.131789 0.864550 0.974132 O\n0.263654 0.259527 0.823994 O\n0.760297 0.256286 0.316656 O\n0.239703 0.743714 0.683344 O\n0.430293 0.374606 0.281071 O\n0.569707 0.625394 0.718929 O\n0.805718 0.609255 0.482025 O\n0.194282 0.390744 0.517975 O\n0.355815 0.117448 0.525416 O\n0.868211 0.135450 0.025868 O\n0.282928 0.585681 0.986938 O\n0.918117 0.359838 0.767005 O\n",
"nsites": 32,
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"elements": [
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"P",
"O"
],
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"formula_full": "Li4 Cr4 P4 O20",
"formula_reduced": "LiCrPO5",
"formula_anonymous": "ABCD5",
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"spacegroup": 2
},
{
"id": "mp-729507",
"created_at": "2022-09-04T14:40:54.979385Z",
"structure_string": "Ir4 Cl12\n1.0\n0.000000 5.061788 10.580999\n3.621133 0.000000 10.580999\n3.621133 5.061788 0.000000\nIr Cl\n4 12\ndirect\n0.956043 0.956803 0.791286 Ir\n0.036547 0.049079 0.207259 Ir\n0.208296 0.212865 0.035934 Ir\n0.797698 0.788912 0.956689 Ir\n0.651644 0.097362 0.101107 Cl\n0.454560 0.970235 0.257800 Cl\n0.532739 0.041695 0.753607 Cl\n0.958338 0.465390 0.815557 Cl\n0.751601 0.172202 0.533814 Cl\n0.093845 0.656634 0.648771 Cl\n0.346651 0.900244 0.910222 Cl\n0.908696 0.337640 0.347538 Cl\n0.263142 0.812389 0.460011 Cl\n0.030536 0.539381 0.183981 Cl\n0.184763 0.740478 0.042665 Cl\n0.814402 0.260437 0.958267 Cl\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cl-Ir",
"density": 5.112800972923183,
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"volume": 387.8868862487291,
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"formula_full": "Ir4 Cl12",
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{
"id": "mp-8212",
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"structure_string": "Cd1 Pt3 O6\n1.0\n3.659219 -5.159080 0.000000\n3.659219 5.159080 0.000000\n0.000000 0.000000 3.241460\nCd Pt O\n1 3 6\ndirect\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.665047 0.923361 0.000000 O\n0.334953 0.076639 0.000000 O\n0.923361 0.665047 0.000000 O\n0.076639 0.334953 0.000000 O\n0.661844 0.338156 0.500000 O\n0.338156 0.661844 0.500000 O\n",
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"formula_full": "Cd1 Pt3 O6",
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{
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{
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"structure_string": "Dy4 Al4 Ni4\n1.0\n-2.582710 -4.607240 0.000000\n-5.281685 0.067059 0.000000\n0.000000 0.000000 -8.625179\nDy Al Ni\n4 4 4\ndirect\n0.329356 0.329437 0.567655 Dy\n0.659208 0.659143 0.459707 Dy\n0.659208 0.659143 0.040293 Dy\n0.329356 0.329437 0.932345 Dy\n0.859921 0.859926 0.750000 Al\n0.160642 0.664813 0.250000 Al\n0.664863 0.160589 0.250000 Al\n0.162830 0.162826 0.250000 Al\n0.992894 0.992831 0.488597 Ni\n0.992894 0.992831 0.011403 Ni\n0.849632 0.339288 0.750000 Ni\n0.339196 0.849733 0.750000 Ni\n",
"nsites": 12,
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"formula_full": "Dy4 Al4 Ni4",
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{
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"created_at": "2022-09-04T14:40:55.009147Z",
"structure_string": "Dy4 Co6 Ge10\n1.0\n5.899806 5.522372 0.000000\n-5.899806 5.522372 0.000000\n0.000000 2.792327 4.991558\nDy Co Ge\n4 6 10\ndirect\n0.408172 0.127755 0.732912 Dy\n0.872245 0.591828 0.767088 Dy\n0.127755 0.408172 0.232912 Dy\n0.591828 0.872245 0.267088 Dy\n0.002959 0.997041 0.750000 Co\n0.997041 0.002959 0.250000 Co\n0.262243 0.543447 0.620253 Co\n0.543447 0.262243 0.120253 Co\n0.737757 0.456553 0.379747 Co\n0.456553 0.737757 0.879747 Co\n0.509494 0.490506 0.750000 Ge\n0.490506 0.509494 0.250000 Ge\n0.773506 0.226494 0.750000 Ge\n0.226494 0.773506 0.250000 Ge\n0.078874 0.261877 0.826915 Ge\n0.738123 0.921126 0.673085 Ge\n0.786785 0.213215 0.250000 Ge\n0.213215 0.786785 0.750000 Ge\n0.261877 0.078874 0.326915 Ge\n0.921126 0.738123 0.173085 Ge\n",
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{
"id": "mp-1104655",
"created_at": "2022-09-04T14:40:55.012805Z",
"structure_string": "Tm3 Ga8 Rh3\n1.0\n-2.091556 4.954976 6.092108\n2.091556 -4.954976 6.092108\n2.091556 4.954976 -6.092108\nTm Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tm\n0.171495 0.171495 0.000000 Tm\n0.828505 0.828505 0.000000 Tm\n0.088136 0.374310 0.713826 Ga\n0.911864 0.625690 0.286174 Ga\n0.660484 0.374310 0.286174 Ga\n0.339516 0.625690 0.713826 Ga\n0.791780 0.164292 0.627488 Ga\n0.208220 0.835708 0.372512 Ga\n0.536803 0.164292 0.372512 Ga\n0.463197 0.835708 0.627488 Ga\n0.000000 0.500000 0.500000 Rh\n0.786833 0.000000 0.786833 Rh\n0.213167 0.000000 0.213167 Rh\n",
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"formula_full": "Tm3 Ga8 Rh3",
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"energy": -69.41069069,
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{
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{
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}