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{
"id": "mp-20602",
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{
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{
"id": "mp-1102394",
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"structure_string": "Nb5 B6\n1.0\n1.583984 -11.464094 0.000000\n1.583984 11.464094 0.000000\n0.000000 0.000000 3.320282\nNb B\n5 6\ndirect\n0.000000 0.000000 0.000000 Nb\n0.614206 0.385794 0.000000 Nb\n0.385794 0.614206 0.000000 Nb\n0.805659 0.194341 0.500000 Nb\n0.194341 0.805659 0.500000 Nb\n0.918421 0.081579 0.500000 B\n0.081579 0.918421 0.500000 B\n0.727788 0.272212 0.000000 B\n0.272212 0.727788 0.000000 B\n0.539757 0.460243 0.500000 B\n0.460243 0.539757 0.500000 B\n",
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},
{
"id": "mp-989197",
"created_at": "2022-09-04T14:39:21.509561Z",
"structure_string": "Ge2 Cl2 F2\n1.0\n3.765417 0.000000 0.000000\n0.000000 3.765417 0.000000\n0.000000 0.000000 7.282944\nGe Cl F\n2 2 2\ndirect\n0.000000 0.500000 0.803114 Ge\n0.500000 0.000000 0.196886 Ge\n0.500000 0.000000 0.652354 Cl\n0.000000 0.500000 0.347646 Cl\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
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"formula_full": "Ge2 Cl2 F2",
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},
{
"id": "mp-21887",
"created_at": "2022-09-04T14:39:21.568929Z",
"structure_string": "Nd3 In3 Pd3\n1.0\n3.918186 -6.786497 0.000000\n3.918186 6.786497 0.000000\n0.000000 0.000000 3.999777\nNd In Pd\n3 3 3\ndirect\n0.000000 0.588647 0.000000 Nd\n0.411353 0.411353 0.000000 Nd\n0.588647 0.000000 0.000000 Nd\n0.746504 0.746504 0.500000 In\n0.000000 0.253496 0.500000 In\n0.253496 0.000000 0.500000 In\n0.333333 0.666667 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n",
"nsites": 9,
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],
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"density": 8.559284934223344,
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"volume": 212.71420079767563,
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"formula_full": "Nd3 In3 Pd3",
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"formula_anonymous": "ABC",
"energy": -45.13351337,
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"spacegroup": 189
},
{
"id": "mp-662567",
"created_at": "2022-09-04T14:39:21.529725Z",
"structure_string": "Nd12 Cu6 O25\n1.0\n1.886878 8.618632 0.000000\n-1.886878 8.618632 0.000000\n0.000000 6.530625 17.251336\nNd Cu O\n12 6 25\ndirect\n0.830723 0.830723 0.421699 Nd\n0.552413 0.552413 0.070922 Nd\n0.031572 0.031572 0.264420 Nd\n0.348418 0.348418 0.233398 Nd\n0.143108 0.143108 0.397140 Nd\n0.761029 0.761029 0.902274 Nd\n0.651582 0.651582 0.766602 Nd\n0.856892 0.856892 0.602860 Nd\n0.968428 0.968428 0.735580 Nd\n0.447587 0.447587 0.929078 Nd\n0.238971 0.238971 0.097726 Nd\n0.169277 0.169277 0.578301 Nd\n0.103949 0.103949 0.919151 Cu\n0.896051 0.896051 0.080849 Cu\n0.483768 0.483768 0.426004 Cu\n0.310535 0.310535 0.751958 Cu\n0.689465 0.689465 0.248042 Cu\n0.516232 0.516232 0.573996 Cu\n0.812040 0.812040 0.752637 O\n0.187960 0.187960 0.247363 O\n0.570626 0.570626 0.690195 O\n0.777585 0.777585 0.313703 O\n0.396459 0.396459 0.082026 O\n0.249863 0.249863 0.442893 O\n0.830791 0.830791 0.989050 O\n0.210615 0.210615 0.842549 O\n0.222415 0.222415 0.686297 O\n0.018246 0.018246 0.589192 O\n0.623081 0.623081 0.158763 O\n0.429374 0.429374 0.309805 O\n0.414149 0.414149 0.663540 O\n0.585851 0.585851 0.336460 O\n0.028145 0.028145 0.834115 O\n0.789385 0.789385 0.157451 O\n0.750137 0.750137 0.557107 O\n0.385506 0.385506 0.513652 O\n0.000000 0.000000 0.000000 O\n0.603541 0.603541 0.917974 O\n0.971855 0.971855 0.165885 O\n0.376919 0.376919 0.841237 O\n0.614494 0.614494 0.486348 O\n0.981754 0.981754 0.410808 O\n0.169209 0.169209 0.010950 O\n",
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],
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"formula_full": "Nd12 Cu6 O25",
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},
{
"id": "mp-1203679",
"created_at": "2022-09-04T14:39:21.516590Z",
"structure_string": "La8 Si4 S20\n1.0\n0.000000 -8.216518 0.000000\n-8.648862 0.000000 1.037647\n-0.864683 0.000000 -12.464484\nLa Si S\n8 4 20\ndirect\n0.444276 0.512340 0.663438 La\n0.944276 0.487660 0.836562 La\n0.555724 0.487660 0.336562 La\n0.055724 0.512340 0.163438 La\n0.423342 0.743923 0.005517 La\n0.923342 0.256077 0.494483 La\n0.576658 0.256077 0.994483 La\n0.076658 0.743923 0.505517 La\n0.219391 0.045071 0.218268 Si\n0.719391 0.954929 0.281732 Si\n0.780609 0.954929 0.781732 Si\n0.280609 0.045071 0.718268 Si\n0.601264 0.525198 0.871665 S\n0.101264 0.474802 0.628335 S\n0.398736 0.474802 0.128335 S\n0.898736 0.525198 0.371665 S\n0.797978 0.942897 0.437302 S\n0.297978 0.057103 0.062698 S\n0.202022 0.057103 0.562698 S\n0.702022 0.942897 0.937302 S\n0.673486 0.756279 0.191673 S\n0.173486 0.243721 0.308327 S\n0.326514 0.243721 0.808327 S\n0.826514 0.756279 0.691673 S\n0.092500 0.682612 0.982934 S\n0.592500 0.317388 0.517066 S\n0.907500 0.317388 0.017066 S\n0.407500 0.682612 0.482934 S\n0.323423 0.831454 0.772934 S\n0.823423 0.168546 0.727066 S\n0.676577 0.168546 0.227066 S\n0.176577 0.831454 0.272934 S\n",
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"formula_full": "La8 Si4 S20",
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},
{
"id": "mp-504742",
"created_at": "2022-09-04T14:39:21.540540Z",
"structure_string": "Pr16 Ga6 Co2\n1.0\n5.292949 -9.167657 0.000000\n5.292949 9.167657 0.000000\n0.000000 0.000000 7.032803\nPr Ga Co\n16 6 2\ndirect\n0.170399 0.829601 0.993633 Pr\n0.340797 0.170399 0.493633 Pr\n0.829601 0.659203 0.493633 Pr\n0.170399 0.340797 0.993633 Pr\n0.659203 0.829601 0.993633 Pr\n0.829601 0.170399 0.493633 Pr\n0.333333 0.666667 0.676392 Pr\n0.666667 0.333333 0.176392 Pr\n0.462450 0.537550 0.289632 Pr\n0.924900 0.462450 0.789632 Pr\n0.537550 0.075100 0.789632 Pr\n0.462450 0.924900 0.289632 Pr\n0.075100 0.537550 0.289632 Pr\n0.537550 0.462450 0.789632 Pr\n0.000000 0.000000 0.278269 Pr\n0.000000 0.000000 0.778269 Pr\n0.164493 0.835507 0.533075 Ga\n0.328985 0.164493 0.033075 Ga\n0.835507 0.671015 0.033075 Ga\n0.164493 0.328985 0.533075 Ga\n0.671015 0.835507 0.533075 Ga\n0.835507 0.164493 0.033075 Ga\n0.333333 0.666667 0.059318 Co\n0.666667 0.333333 0.559318 Co\n",
"nsites": 24,
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"elements": [
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],
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},
{
"id": "mp-1245062",
"created_at": "2022-09-04T14:39:20.820060Z",
"structure_string": "Zn50 S50\n1.0\n13.267458 0.209941 -0.305277\n0.205095 13.266326 0.145047\n-0.302705 0.152314 13.489062\nZn S\n50 50\ndirect\n0.512142 0.858684 0.339616 Zn\n0.259316 0.607328 0.352269 Zn\n0.205504 0.735883 0.640932 Zn\n0.037370 0.173752 0.411628 Zn\n0.429459 0.518688 0.733078 Zn\n0.413700 0.155018 0.715199 Zn\n0.628075 0.055657 0.329922 Zn\n0.555871 0.683860 0.700337 Zn\n0.209471 0.623578 0.860174 Zn\n0.558178 0.479849 0.490522 Zn\n0.708727 0.683167 0.188075 Zn\n0.708708 0.732662 0.359043 Zn\n0.381145 0.765910 0.125952 Zn\n0.747281 0.119693 0.813748 Zn\n0.019498 0.221429 0.015139 Zn\n0.956546 0.881463 0.477134 Zn\n0.162786 0.277305 0.665865 Zn\n0.765899 0.280986 0.254636 Zn\n0.839268 0.336894 0.986322 Zn\n0.507224 0.086336 0.561877 Zn\n0.774834 0.910573 0.669793 Zn\n0.303982 0.550244 0.545939 Zn\n0.521767 0.647780 0.944297 Zn\n0.378044 0.849247 0.815384 Zn\n0.875405 0.320984 0.742718 Zn\n0.566744 0.246954 0.651118 Zn\n0.498969 0.284150 0.341615 Zn\n0.855503 0.149528 0.041611 Zn\n0.921904 0.621990 0.496324 Zn\n0.161289 0.731467 0.462578 Zn\n0.268258 0.121375 0.482356 Zn\n0.268621 0.821768 0.987170 Zn\n0.972195 0.084968 0.662935 Zn\n0.249554 0.282123 0.204417 Zn\n0.454106 0.538641 0.185200 Zn\n0.141216 0.520857 0.125517 Zn\n0.410837 0.209715 0.022418 Zn\n0.227964 0.788640 0.290484 Zn\n0.948669 0.882003 0.899222 Zn\n0.801334 0.546373 0.740777 Zn\n0.239504 0.421295 0.435015 Zn\n0.399862 0.386083 0.974562 Zn\n0.176220 0.006392 0.106589 Zn\n0.955782 0.648889 0.233762 Zn\n0.029715 0.791055 0.037366 Zn\n0.913262 0.606199 0.947390 Zn\n0.972441 0.384364 0.227548 Zn\n0.232244 0.142757 0.871679 Zn\n0.789027 0.343357 0.499983 Zn\n0.953448 0.695645 0.688997 Zn\n0.847996 0.705234 0.815273 S\n0.750555 0.250559 0.647291 S\n0.294066 0.270758 0.778865 S\n0.982152 0.736637 0.384709 S\n0.899839 0.440938 0.861298 S\n0.260443 0.107137 0.221155 S\n0.368583 0.026470 0.852638 S\n0.660458 0.902529 0.406284 S\n0.852066 0.795840 0.576074 S\n0.876678 0.999433 0.775378 S\n0.514423 0.264580 0.166793 S\n0.173533 0.070517 0.342930 S\n0.210565 0.799670 0.810727 S\n0.627534 0.524683 0.766702 S\n0.645965 0.370616 0.389549 S\n0.112487 0.077127 0.961770 S\n0.907111 0.287044 0.373786 S\n0.535989 0.407952 0.108520 S\n0.088184 0.621529 -0.013591 S\n0.813963 0.512418 0.565601 S\n0.169308 0.274625 0.498343 S\n0.718681 0.217322 0.944416 S\n0.449153 0.410541 0.601220 S\n0.022346 0.224318 0.741329 S\n0.179189 0.550688 0.697470 S\n0.649905 0.532276 0.919765 S\n0.839893 0.046343 0.177096 S\n0.483309 0.119455 0.394245 S\n0.107896 0.864493 0.173963 S\n0.703900 0.127997 0.200359 S\n0.628051 0.650738 0.514389 S\n0.858652 0.684809 0.097063 S\n0.344917 0.031727 0.607521 S\n0.373035 0.543932 0.891834 S\n0.288018 0.607128 0.173577 S\n0.369934 0.881132 0.251791 S\n0.448758 0.575267 0.364952 S\n0.496883 0.704446 0.433675 S\n0.064534 0.521058 0.283127 S\n0.028520 0.544571 0.642904 S\n0.536141 0.784583 0.836103 S\n0.603864 0.031728 0.792985 S\n0.023431 0.028744 0.516544 S\n0.539262 0.679672 0.113908 S\n0.419898 0.037996 0.001493 S\n0.344348 0.376456 0.309644 S\n0.817948 0.401685 0.144137 S\n0.611580 0.964207 0.655837 S\n0.386908 0.671999 0.638359 S\n0.111039 0.342558 0.113866 S\n",
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"elements": [
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