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{
"id": "mp-1190852",
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{
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"structure_string": "Ti20 Se19\n1.0\n12.132901 0.005052 12.128714\n4.852627 6.235034 4.853749\n-2.170132 0.003048 7.021388\nTi Se\n20 19\ndirect\n0.172195 0.192870 0.005030 Ti\n0.025490 0.307293 0.507671 Ti\n0.371808 0.192373 0.006782 Ti\n0.226021 0.305005 0.507023 Ti\n0.171874 0.696418 0.493778 Ti\n0.027887 0.805970 0.994429 Ti\n0.572585 0.189589 0.005989 Ti\n0.427806 0.305166 0.506827 Ti\n0.374917 0.692660 0.493336 Ti\n0.229473 0.806746 0.993821 Ti\n0.770823 0.192480 0.006499 Ti\n0.627417 0.302808 0.507313 Ti\n0.575011 0.693014 0.495182 Ti\n0.431141 0.803978 0.993162 Ti\n0.969778 0.200284 0.001158 Ti\n0.825534 0.310964 0.505413 Ti\n0.772062 0.693275 0.494457 Ti\n0.629622 0.802714 0.990026 Ti\n0.972362 0.695262 0.491902 Ti\n0.831198 0.803084 0.990369 Ti\n0.058954 0.085345 0.281191 Se\n0.261886 0.077297 0.284545 Se\n0.020466 0.426167 0.789233 Se\n0.175291 0.578539 0.215417 Se\n0.224237 0.422169 0.783845 Se\n0.464241 0.074038 0.283548 Se\n0.376454 0.577206 0.215624 Se\n0.137288 0.922744 0.717296 Se\n0.663664 0.073472 0.283045 Se\n0.424205 0.421186 0.785854 Se\n0.579258 0.576722 0.216776 Se\n0.339465 0.920674 0.714432 Se\n0.624475 0.420981 0.785362 Se\n0.861204 0.085397 0.281648 Se\n0.538832 0.920834 0.714829 Se\n0.822310 0.426260 0.791245 Se\n0.972555 0.578224 0.215096 Se\n0.739514 0.916924 0.715355 Se\n0.936700 0.923867 0.715493 Se\n",
"nsites": 39,
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"elements": [
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},
{
"id": "mp-1190933",
"created_at": "2022-09-04T14:40:10.515493Z",
"structure_string": "Li16 Hf6\n1.0\n-5.301343 5.301343 5.301343\n5.301343 -5.301343 5.301343\n5.301343 5.301343 -5.301343\nLi Hf\n16 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.192651 0.192651 0.385302 Li\n0.807349 0.000000 0.192651 Li\n0.000000 0.807349 0.192651 Li\n0.807349 0.192651 0.000000 Li\n0.192651 0.385302 0.192651 Li\n0.000000 0.192651 0.807349 Li\n0.192651 0.807349 0.000000 Li\n0.192651 0.000000 0.807349 Li\n0.385302 0.192651 0.192651 Li\n0.807349 0.807349 0.614698 Li\n0.807349 0.614698 0.807349 Li\n0.614698 0.807349 0.807349 Li\n0.614130 0.614130 0.000000 Hf\n0.385870 0.000000 0.385870 Hf\n0.000000 0.385870 0.385870 Hf\n0.385870 0.385870 0.000000 Hf\n0.614130 0.000000 0.614130 Hf\n0.000000 0.614130 0.614130 Hf\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li16 Hf6",
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"energy": -67.19509588,
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"spacegroup": 229
},
{
"id": "mp-1225617",
"created_at": "2022-09-04T14:39:32.065296Z",
"structure_string": "Er2 Ge3\n1.0\n-2.201302 -3.802343 0.000000\n-4.392586 -0.005782 0.000000\n0.000000 0.000000 -6.970717\nEr Ge\n2 3\ndirect\n0.000133 0.000214 0.020935 Er\n0.000133 0.000214 0.479065 Er\n0.666477 0.666340 0.750000 Ge\n0.332960 0.332868 0.250000 Ge\n0.333497 0.333665 0.750000 Ge\n",
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"formula_full": "Er2 Ge3",
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},
{
"id": "mp-543061",
"created_at": "2022-09-04T14:39:11.416990Z",
"structure_string": "Mo16 O20\n1.0\n-3.090537 3.090537 12.723098\n3.090537 -3.090537 12.723098\n3.090537 3.090537 -12.723098\nMo O\n16 20\ndirect\n0.498924 0.754197 0.744726 Mo\n0.999386 0.239628 0.240242 Mo\n0.504197 0.748924 0.244726 Mo\n0.504197 0.259471 0.755274 Mo\n0.989628 0.249386 0.740242 Mo\n0.009471 0.754197 0.255274 Mo\n0.509145 0.249386 0.259758 Mo\n0.999386 0.759145 0.759758 Mo\n0.653313 0.923182 0.730130 Mo\n0.673182 0.443052 0.769870 Mo\n0.673182 0.903313 0.230130 Mo\n0.193052 0.923182 0.269870 Mo\n0.829622 0.080911 0.251289 Mo\n0.830911 0.079622 0.751289 Mo\n0.829622 0.578334 0.748711 Mo\n0.328334 0.079622 0.248711 Mo\n0.602279 0.839442 0.762838 O\n0.589442 0.852279 0.262838 O\n0.078027 0.305206 0.227179 O\n0.914981 0.133643 0.218662 O\n0.589442 0.326604 0.737162 O\n0.432884 0.671665 0.761219 O\n0.883643 0.164981 0.718662 O\n0.055206 0.328027 0.727179 O\n0.076604 0.839442 0.237162 O\n0.244111 0.500727 0.743384 O\n0.757343 0.500727 0.256616 O\n0.600847 0.328027 0.272821 O\n0.910445 0.671665 0.238781 O\n0.914981 0.696319 0.781338 O\n0.078027 0.850847 0.772821 O\n0.421665 0.160445 0.738781 O\n0.421665 0.682884 0.261219 O\n0.250727 0.007343 0.756616 O\n0.250727 0.494111 0.243384 O\n0.446319 0.164981 0.281338 O\n",
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{
"id": "mp-31221",
"created_at": "2022-09-04T14:39:18.853035Z",
"structure_string": "Th1 Mn12\n1.0\n-4.193452 4.193452 2.358170\n4.193452 -4.193452 2.358170\n4.193452 4.193452 -2.358170\nTh Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.367547 0.000000 0.367547 Mn\n0.000000 0.632453 0.632453 Mn\n0.000000 0.367547 0.367547 Mn\n0.632453 0.000000 0.632453 Mn\n0.267516 0.500000 0.767516 Mn\n0.500000 0.732484 0.232484 Mn\n0.500000 0.267516 0.767516 Mn\n0.732484 0.500000 0.232484 Mn\n",
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"density": 8.922610166108907,
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"volume": 165.87405205387918,
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"formula_full": "Th1 Mn12",
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{
"id": "mp-685008",
"created_at": "2022-09-04T14:39:18.853416Z",
"structure_string": "Ba40 As26\n1.0\n8.251368 -0.010589 -2.910815\n-4.134854 7.140600 -2.910815\n0.057023 0.098766 43.823507\nBa As\n40 26\ndirect\n0.000904 0.879445 0.898938 Ba\n0.006216 0.384757 0.901062 Ba\n0.482691 0.009871 0.969980 Ba\n0.988464 0.869005 0.696961 Ba\n0.132790 0.159970 0.830020 Ba\n0.988844 0.333090 0.694161 Ba\n0.373601 0.483999 0.799503 Ba\n0.988662 0.843757 0.498572 Ba\n0.632384 0.621221 0.921717 Ba\n0.523797 0.012634 0.878283 Ba\n0.133355 0.121115 0.624075 Ba\n0.986483 0.376085 0.500497 Ba\n0.362283 0.518037 0.605839 Ba\n0.515353 0.998250 0.770322 Ba\n0.983999 0.873601 0.299503 Ba\n0.610088 0.618853 0.723580 Ba\n0.850896 0.495801 0.801428 Ba\n0.500738 0.012977 0.675925 Ba\n0.995801 0.350896 0.301428 Ba\n0.121221 0.132384 0.421717 Ba\n0.379445 0.500904 0.398938 Ba\n0.500951 0.992186 0.576420 Ba\n0.646639 0.663741 0.529678 Ba\n0.884201 0.503660 0.603039 Ba\n0.509871 0.982691 0.469980 Ba\n0.118853 0.110088 0.223580 Ba\n0.003660 0.384201 0.103039 Ba\n0.369005 0.488464 0.196961 Ba\n0.512634 0.023797 0.378283 Ba\n0.659970 0.632790 0.330020 Ba\n0.884757 0.506216 0.401062 Ba\n0.498250 0.015353 0.270322 Ba\n0.163741 0.146639 0.029678 Ba\n0.343757 0.488662 0.998572 Ba\n0.512977 0.000738 0.175925 Ba\n0.621115 0.633355 0.124075 Ba\n0.833090 0.488844 0.194161 Ba\n0.492186 0.000951 0.076420 Ba\n0.018037 0.862283 0.105839 Ba\n0.876085 0.486483 0.000497 Ba\n0.131047 0.751985 0.976864 As\n0.246906 0.627966 0.872843 As\n0.382689 0.263749 0.927157 As\n0.249660 0.631752 0.677494 As\n0.125382 0.748467 0.575572 As\n0.611607 0.349460 0.846620 As\n0.370606 0.247521 0.724428 As\n0.746729 0.867667 0.823136 As\n0.878507 0.116359 0.953380 As\n0.251985 0.631047 0.476864 As\n0.127966 0.746906 0.372843 As\n0.744282 0.862190 0.622506 As\n0.630885 0.380885 0.650000 As\n0.882667 0.135585 0.751060 As\n0.131752 0.749660 0.177494 As\n0.763749 0.882689 0.427157 As\n0.367667 0.246729 0.323136 As\n0.616359 0.378507 0.453380 As\n0.880284 0.127366 0.548940 As\n0.248467 0.625382 0.075572 As\n0.747521 0.870606 0.224428 As\n0.362190 0.244282 0.122506 As\n0.635585 0.382667 0.251060 As\n0.849460 0.111607 0.346620 As\n0.627366 0.380284 0.048940 As\n0.880885 0.130885 0.150000 As\n",
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"formula_full": "Ba40 As26",
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{
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"structure_string": "Yb4 Mg2\n1.0\n3.118380 -5.441433 0.000000\n3.118380 5.441433 0.000000\n0.000000 0.000000 5.922704\nYb Mg\n4 2\ndirect\n0.659403 0.980689 0.250000 Yb\n0.019311 0.340597 0.750000 Yb\n0.980689 0.659403 0.250000 Yb\n0.340597 0.019311 0.750000 Yb\n0.665248 0.665248 0.750000 Mg\n0.334752 0.334752 0.250000 Mg\n",
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{
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"structure_string": "Pu1 H2\n1.0\n0.000000 2.678585 2.678585\n2.678585 0.000000 2.678585\n2.678585 2.678585 0.000000\nPu H\n1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.250000 0.250000 0.250000 H\n0.750000 0.750000 0.750000 H\n",
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{
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"structure_string": "Nd1 B6\n1.0\n4.135696 0.000000 0.000000\n0.000000 4.135696 0.000000\n0.000000 0.000000 4.135696\nNd B\n1 6\ndirect\n0.000000 0.000000 0.000000 Nd\n0.800245 0.500000 0.500000 B\n0.199755 0.500000 0.500000 B\n0.500000 0.500000 0.800245 B\n0.500000 0.500000 0.199755 B\n0.500000 0.199755 0.500000 B\n0.500000 0.800245 0.500000 B\n",
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},
{
"id": "mp-1094555",
"created_at": "2022-09-04T14:40:27.860552Z",
"structure_string": "Mg5 Sb1\n1.0\n1.628189 -8.117159 0.000000\n1.628189 8.117159 0.000000\n0.000000 0.000000 5.319515\nMg Sb\n5 1\ndirect\n0.000655 0.999345 0.500000 Mg\n0.333261 0.666739 0.500000 Mg\n0.665737 0.334263 0.500000 Mg\n0.109857 0.890143 0.000000 Mg\n0.446747 0.553253 0.000000 Mg\n0.777076 0.222924 0.000000 Sb\n",
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"elements": [
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"formula_full": "Mg5 Sb1",
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},
{
"id": "mp-555782",
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"elements": [
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"chemical_system": "S-Zn",
"density": 3.9960222607213685,
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"volume": 810.1025190412691,
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"formula_full": "Zn20 S20",
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"total_magnetization": 5.05e-05,
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"updated_at": "2021-11-28T01:34:47.510000Z",
"spacegroup": 156
}
]
}