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{
"id": "mp-1197928",
"created_at": "2022-09-04T14:41:11.740794Z",
"structure_string": "Ta12 Cl24 O32\n1.0\n13.254226 0.000000 0.000000\n0.000000 9.183178 0.000000\n0.000000 5.172676 14.650970\nTa Cl O\n12 24 32\ndirect\n0.593685 0.167666 0.624355 Ta\n0.093685 0.832334 0.875645 Ta\n0.406315 0.832334 0.375645 Ta\n0.906315 0.167666 0.124355 Ta\n0.620390 0.307825 0.315690 Ta\n0.120390 0.692175 0.184310 Ta\n0.379610 0.692175 0.684310 Ta\n0.879610 0.307825 0.815690 Ta\n0.673907 0.799251 0.538562 Ta\n0.173907 0.200749 0.961438 Ta\n0.326093 0.200749 0.461438 Ta\n0.826093 0.799251 0.038562 Ta\n0.679047 0.301234 0.481490 Cl\n0.179047 0.698766 0.018510 Cl\n0.320953 0.698766 0.518510 Cl\n0.820953 0.301234 0.981490 Cl\n0.716284 0.013094 0.401185 Cl\n0.216284 0.986906 0.098815 Cl\n0.283716 0.986906 0.598815 Cl\n0.783716 0.013094 0.901185 Cl\n0.724173 0.961702 0.633381 Cl\n0.224173 0.038298 0.866619 Cl\n0.275827 0.038298 0.366619 Cl\n0.775827 0.961702 0.133381 Cl\n0.503271 0.971642 0.729315 Cl\n0.003271 0.028358 0.770685 Cl\n0.496729 0.028358 0.270685 Cl\n0.996729 0.971642 0.229315 Cl\n0.434546 0.345354 0.325981 Cl\n0.934546 0.654646 0.174019 Cl\n0.565454 0.654646 0.674019 Cl\n0.065454 0.345354 0.825981 Cl\n0.563073 0.701857 0.440152 Cl\n0.063073 0.298143 0.059848 Cl\n0.436927 0.298143 0.559848 Cl\n0.936927 0.701857 0.940152 Cl\n0.630823 0.278199 0.688217 O\n0.130823 0.721801 0.811783 O\n0.369177 0.721801 0.311783 O\n0.869177 0.278199 0.188217 O\n0.657387 0.271664 0.216513 O\n0.157387 0.728336 0.283487 O\n0.342613 0.728336 0.783487 O\n0.842613 0.271664 0.716513 O\n0.772746 0.673896 0.551969 O\n0.272746 0.326104 0.948031 O\n0.227254 0.326104 0.448031 O\n0.727254 0.673896 0.051969 O\n0.650996 0.502834 0.289951 O\n0.150996 0.497166 0.210049 O\n0.349004 0.497166 0.710049 O\n0.849004 0.502834 0.789951 O\n0.011797 0.814255 0.571729 O\n0.511797 0.185745 0.928271 O\n0.988203 0.185745 0.428271 O\n0.488203 0.814255 0.071729 O\n0.498064 0.283843 0.852622 O\n0.998064 0.716157 0.647378 O\n0.501936 0.716157 0.147378 O\n0.001936 0.283843 0.352622 O\n0.509360 0.391853 0.072892 O\n0.009360 0.608147 0.427108 O\n0.490640 0.608147 0.927108 O\n0.990640 0.391853 0.572892 O\n0.928038 0.539669 0.446188 O\n0.428038 0.460331 0.053812 O\n0.071962 0.460331 0.553812 O\n0.571962 0.539669 0.946188 O\n",
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"volume": 1783.256242778952,
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"formula_full": "Ta12 Cl24 O32",
"formula_reduced": "Ta3(Cl3O4)2",
"formula_anonymous": "A3B6C8",
"energy": -425.7755941,
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"updated_at": "2021-11-28T01:35:15.849000Z",
"spacegroup": 14
},
{
"id": "mp-677164",
"created_at": "2022-09-04T14:40:11.916279Z",
"structure_string": "Cu1 As2 Pb6 Cl7 O6\n1.0\n6.486401 -5.030461 0.000000\n6.486401 5.030461 0.000000\n2.585079 0.000000 7.790783\nCu As Pb Cl O\n1 2 6 7 6\ndirect\n0.627200 0.627200 0.627200 Cu\n0.238174 0.238174 0.238174 As\n0.764516 0.764516 0.764516 As\n0.830525 0.124724 0.362623 Pb\n0.628196 0.163686 0.877476 Pb\n0.124724 0.362623 0.830525 Pb\n0.877476 0.628196 0.163686 Pb\n0.362623 0.830525 0.124724 Pb\n0.163686 0.877476 0.628196 Pb\n0.000857 0.000857 0.000857 Cl\n0.453046 0.159256 0.633003 Cl\n0.633003 0.453046 0.159256 Cl\n0.829318 0.386404 0.551297 Cl\n0.159256 0.633003 0.453046 Cl\n0.386404 0.551297 0.829318 Cl\n0.551297 0.829318 0.386404 Cl\n0.131520 0.061475 0.357592 O\n0.357592 0.131520 0.061475 O\n0.061475 0.357592 0.131520 O\n0.943861 0.642680 0.860235 O\n0.642680 0.860235 0.943861 O\n0.860235 0.943861 0.642680 O\n",
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"elements": [
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"formula_full": "Cu1 As2 Pb6 Cl7 O6",
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"energy": -112.48924384,
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},
{
"id": "mp-555933",
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"structure_string": "Na4 P4 Pb2 O14\n1.0\n5.593838 0.000000 0.000000\n-2.232827 6.658294 0.000000\n-1.147356 -3.192961 8.912757\nNa P Pb O\n4 4 2 14\ndirect\n0.345283 0.635493 0.771722 Na\n0.098856 0.287147 0.992290 Na\n0.901144 0.712853 0.007710 Na\n0.654717 0.364507 0.228278 Na\n0.473731 0.860342 0.159361 P\n0.750324 0.360863 0.640200 P\n0.249676 0.639137 0.359800 P\n0.526269 0.139658 0.840639 P\n0.860357 0.865881 0.626339 Pb\n0.139643 0.134119 0.373661 Pb\n0.347298 0.681373 0.526135 O\n0.509640 0.201782 0.686136 O\n0.012979 0.695412 0.321105 O\n0.241360 0.024889 0.837708 O\n0.321090 0.011626 0.174471 O\n0.652702 0.318627 0.473865 O\n0.786968 0.590130 0.739131 O\n0.333087 0.656935 0.025174 O\n0.490360 0.798218 0.313864 O\n0.666913 0.343065 0.974826 O\n0.987021 0.304588 0.678895 O\n0.758640 0.975111 0.162292 O\n0.213032 0.409870 0.260869 O\n0.678910 0.988374 0.825529 O\n",
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],
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"density": 4.273138734028527,
"density_atomic": 0.07229800661472956,
"volume": 331.9593599294394,
"volume_molar": 8.329608300394117,
"formula_full": "Na4 P4 Pb2 O14",
"formula_reduced": "Na2P2PbO7",
"formula_anonymous": "AB2C2D7",
"energy": -164.22729098,
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"updated_at": "2021-11-28T01:34:48.336000Z",
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{
"id": "mp-1029857",
"created_at": "2022-09-04T14:40:12.465703Z",
"structure_string": "Rb12 W8 N20\n1.0\n-6.712825 6.712825 4.908439\n6.712825 -6.712825 4.908439\n6.712825 6.712825 -4.908439\nRb W N\n12 8 20\ndirect\n0.852342 0.552848 0.877713 Rb\n0.675135 0.974629 0.122287 Rb\n0.802848 0.425135 0.200506 Rb\n0.224629 0.602342 0.799494 Rb\n0.516657 0.698101 0.351321 Rb\n0.346780 0.165336 0.648679 Rb\n0.948101 0.096780 0.681444 Rb\n0.415336 0.266657 0.318556 Rb\n0.962666 0.962666 0.000000 Rb\n0.212666 0.712666 0.500000 Rb\n0.730836 0.230836 0.500000 Rb\n0.480836 0.480836 0.000000 Rb\n0.625978 0.058955 0.804654 W\n0.254301 0.821323 0.195346 W\n0.308955 0.004301 0.932977 W\n0.071323 0.375978 0.067023 W\n0.935702 0.757827 0.627281 W\n0.130546 0.308421 0.372719 W\n0.007827 0.880546 0.322125 W\n0.558421 0.685702 0.677875 W\n0.633844 0.192303 0.725580 N\n0.466723 0.908264 0.274420 N\n0.442303 0.216723 0.058459 N\n0.158264 0.383844 0.941541 N\n0.844928 0.723374 0.151209 N\n0.572165 0.693719 0.848791 N\n0.973374 0.322165 0.378446 N\n0.943719 0.594928 0.621554 N\n0.833362 0.189270 0.967491 N\n0.221779 0.865871 0.032509 N\n0.439270 0.971779 0.855908 N\n0.115871 0.583362 0.144092 N\n0.950248 0.801696 0.462904 N\n0.338792 0.487344 0.537096 N\n0.051696 0.088792 0.351448 N\n0.737344 0.700248 0.648552 N\n0.128448 0.964486 0.788618 N\n0.175868 0.339831 0.211382 N\n0.214486 0.925868 0.336038 N\n0.589831 0.878448 0.663962 N\n",
"nsites": 40,
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"elements": [
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"W",
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],
"chemical_system": "N-Rb-W",
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"volume": 884.736695349838,
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"formula_full": "Rb12 W8 N20",
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"spacegroup": 80
},
{
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"created_at": "2022-09-04T14:40:12.579309Z",
"structure_string": "K2 Pd1 S2\n1.0\n-1.835710 3.592160 4.765149\n1.835710 -3.592160 4.765149\n1.835710 3.592160 -4.765149\nK Pd S\n2 1 2\ndirect\n0.692130 0.192130 0.500000 K\n0.307870 0.807870 0.500000 K\n0.000000 0.000000 0.000000 Pd\n0.215224 0.500000 0.715224 S\n0.784776 0.500000 0.284776 S\n",
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"formula_full": "K2 Pd1 S2",
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"energy": -21.18060227,
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{
"id": "mp-1206428",
"created_at": "2022-09-04T14:40:12.583072Z",
"structure_string": "Li3 Mg5\n1.0\n-3.125995 3.125995 4.371425\n3.125995 -3.125995 4.371425\n3.125995 3.125995 -4.371425\nLi Mg\n3 5\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n",
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"formula_full": "Li3 Mg5",
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{
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"created_at": "2022-09-04T14:40:12.594784Z",
"structure_string": "Co4 Sb4 P8 O32\n1.0\n-0.000096 6.126152 -0.000027\n0.173630 -0.000055 10.084416\n10.125351 0.000033 0.181736\nCo Sb P O\n4 4 8 32\ndirect\n0.750016 0.705952 0.214945 Co\n0.250000 0.277767 0.767856 Co\n0.749998 0.222722 0.232094 Co\n0.249985 0.794056 0.785672 Co\n0.250012 0.473455 0.291432 Sb\n0.249987 0.976587 0.270409 Sb\n0.749980 0.026709 0.708869 Sb\n0.750012 0.523251 0.729259 Sb\n0.249996 0.197100 0.089709 P\n0.250010 0.701140 0.097258 P\n0.750012 0.303250 0.910480 P\n0.749999 0.798338 0.902672 P\n0.750012 0.438274 0.411999 P\n0.749991 0.942570 0.397007 P\n0.249975 0.061815 0.588220 P\n0.250006 0.557505 0.602604 P\n0.750019 0.325783 0.056955 O\n0.749982 0.815397 0.049437 O\n0.249983 0.174940 0.943159 O\n0.250026 0.683594 0.950516 O\n0.250018 0.343029 0.121561 O\n0.249982 0.856266 0.119992 O\n0.750001 0.157219 0.878892 O\n0.750038 0.643355 0.879603 O\n0.749994 0.092070 0.384188 O\n0.749999 0.585780 0.379626 O\n0.249995 0.407911 0.615102 O\n0.250008 0.914461 0.621201 O\n0.249969 0.085267 0.431536 O\n0.250004 0.613753 0.461407 O\n0.750020 0.414171 0.568569 O\n0.750013 0.886747 0.538383 O\n0.056520 0.116503 0.167830 O\n0.052588 0.631829 0.169593 O\n0.443466 0.116490 0.167823 O\n0.447426 0.631846 0.169611 O\n0.556513 0.383668 0.832184 O\n0.552633 0.867819 0.830456 O\n0.943512 0.383665 0.832183 O\n0.947361 0.867847 0.830472 O\n0.946470 0.360307 0.354168 O\n0.956623 0.880999 0.321321 O\n0.553558 0.360292 0.354177 O\n0.543336 0.881002 0.321339 O\n0.053430 0.139955 0.645842 O\n0.043226 0.618784 0.678273 O\n0.446497 0.139986 0.645838 O\n0.456796 0.618776 0.678275 O\n",
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"formula_full": "Co4 Sb4 P8 O32",
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{
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"structure_string": "La1 Ce1 Al2 O6\n1.0\n0.000000 0.000000 -5.395527\n-2.684620 3.795086 -2.697764\n2.684620 3.795086 2.697764\nLa Ce Al O\n1 1 2 6\ndirect\n0.499646 0.250000 0.250000 La\n0.503740 0.750000 0.750000 Ce\n0.000105 0.499825 0.499825 Al\n0.000105 0.000175 0.000175 Al\n0.003080 0.750000 0.750000 O\n0.995856 0.250000 0.250000 O\n0.998995 0.747907 0.247163 O\n0.499739 0.752093 0.252837 O\n0.499739 0.247163 0.747907 O\n0.998995 0.252837 0.752093 O\n",
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{
"id": "mp-696590",
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"structure_string": "Ti1 H8 N2 F6\n1.0\n2.976344 -5.155179 0.000000\n2.976344 5.155179 0.000000\n0.000000 0.000000 5.415956\nTi H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.010716 H\n0.666667 0.333333 0.989284 H\n0.571389 0.142778 0.739354 H\n0.571389 0.428611 0.739354 H\n0.857222 0.428611 0.739354 H\n0.428611 0.857222 0.260646 H\n0.428611 0.571389 0.260646 H\n0.142778 0.571389 0.260646 H\n0.333333 0.666667 0.201091 N\n0.666667 0.333333 0.798909 N\n0.151255 0.848745 0.800482 F\n0.697489 0.848745 0.800482 F\n0.151255 0.302511 0.800482 F\n0.848745 0.151255 0.199518 F\n0.302511 0.151255 0.199518 F\n0.848745 0.697489 0.199518 F\n",
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