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{
"id": "mp-582719",
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"structure_string": "Ta6 Ni16 Ge7\n1.0\n0.000000 5.733644 5.733644\n5.733644 0.000000 5.733644\n5.733644 5.733644 0.000000\nTa Ni Ge\n6 16 7\ndirect\n0.199074 0.800926 0.800926 Ta\n0.800926 0.800926 0.199074 Ta\n0.800926 0.199074 0.199074 Ta\n0.199074 0.199074 0.800926 Ta\n0.800926 0.199074 0.800926 Ta\n0.199074 0.800926 0.199074 Ta\n0.617202 0.617202 0.148393 Ni\n0.166109 0.501673 0.166109 Ni\n0.851607 0.382798 0.382798 Ni\n0.498327 0.833891 0.833891 Ni\n0.501673 0.166109 0.166109 Ni\n0.833891 0.833891 0.498327 Ni\n0.166109 0.166109 0.501673 Ni\n0.148393 0.617202 0.617202 Ni\n0.166109 0.166109 0.166109 Ni\n0.382798 0.382798 0.851607 Ni\n0.617202 0.617202 0.617202 Ni\n0.382798 0.851607 0.382798 Ni\n0.382798 0.382798 0.382798 Ni\n0.833891 0.833891 0.833891 Ni\n0.617202 0.148393 0.617202 Ni\n0.833891 0.498327 0.833891 Ni\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n",
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{
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"structure_string": "Zr1 Cr1 Tc2\n1.0\n-4.655429 5.660777 8.148627\n4.655429 -5.660777 8.148627\n4.655429 5.660777 -8.148627\nZr Cr Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.250490 0.250490 Tc\n0.000000 0.749510 0.749510 Tc\n",
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"updated_at": "2021-11-28T01:37:18.096000Z",
"spacegroup": 71
},
{
"id": "mp-2395",
"created_at": "2022-09-04T14:46:10.514776Z",
"structure_string": "Sb12 Rh4\n1.0\n-4.690908 4.690908 4.690908\n4.690908 -4.690908 4.690908\n4.690908 4.690908 -4.690908\nSb Rh\n12 4\ndirect\n0.154957 0.814693 0.659736 Sb\n0.845043 0.185307 0.340264 Sb\n0.845043 0.504779 0.659736 Sb\n0.154957 0.495221 0.340264 Sb\n0.814693 0.659736 0.154957 Sb\n0.185307 0.340264 0.845043 Sb\n0.504779 0.659736 0.845043 Sb\n0.495221 0.340264 0.154957 Sb\n0.659736 0.154957 0.814693 Sb\n0.340264 0.845043 0.185307 Sb\n0.659736 0.845043 0.504779 Sb\n0.340264 0.154957 0.495221 Sb\n0.000000 0.000000 0.500000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 16,
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"elements": [
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"density": 7.53175718192144,
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{
"id": "mp-23079",
"created_at": "2022-09-04T14:46:10.515171Z",
"structure_string": "Si4 Cl8 O4\n1.0\n6.434870 0.000000 0.000000\n2.350504 8.205487 0.000000\n1.199382 1.643465 8.328135\nSi Cl O\n4 8 4\ndirect\n0.103715 0.680768 0.107183 Si\n0.896285 0.319232 0.892817 Si\n0.979960 0.671688 0.757930 Si\n0.020040 0.328312 0.242070 Si\n0.759756 0.336282 0.406731 Cl\n0.240244 0.663718 0.593269 Cl\n0.731187 0.865494 0.678345 Cl\n0.268813 0.134506 0.321655 Cl\n0.115638 0.139939 0.792962 Cl\n0.884362 0.860061 0.207038 Cl\n0.594464 0.286421 0.898316 Cl\n0.405536 0.713579 0.101684 Cl\n0.953680 0.306639 0.073918 O\n0.046320 0.693361 0.926082 O\n0.903519 0.500383 0.784400 O\n0.096481 0.499617 0.215600 O\n",
"nsites": 16,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-O-Si",
"density": 1.7369234000123748,
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"volume": 439.735872640402,
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"formula_full": "Si4 Cl8 O4",
"formula_reduced": "SiCl2O",
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},
{
"id": "mp-1211201",
"created_at": "2022-09-04T14:46:10.517075Z",
"structure_string": "Na24 Ho8 P16 O64\n1.0\n5.305277 0.000000 0.000000\n0.000000 13.902760 0.000000\n0.000000 0.000000 18.542169\nNa Ho P O\n24 8 16 64\ndirect\n0.009858 0.783021 0.507565 Na\n0.990142 0.216979 0.007565 Na\n0.990142 0.283021 0.507565 Na\n0.009858 0.716979 0.007565 Na\n0.007492 0.048403 0.850645 Na\n0.992508 0.951597 0.350645 Na\n0.992508 0.548403 0.850645 Na\n0.007492 0.451597 0.350645 Na\n0.003816 0.138805 0.671966 Na\n0.996184 0.861195 0.171966 Na\n0.996184 0.638805 0.671966 Na\n0.003816 0.361195 0.171966 Na\n0.519667 0.201870 0.770573 Na\n0.480333 0.798130 0.270573 Na\n0.480333 0.701870 0.770573 Na\n0.519667 0.298130 0.270573 Na\n0.460351 0.031703 0.611824 Na\n0.539649 0.968297 0.111824 Na\n0.539649 0.531703 0.611824 Na\n0.460351 0.468297 0.111824 Na\n0.499998 0.113094 0.950118 Na\n0.500002 0.886906 0.450118 Na\n0.500002 0.613094 0.950118 Na\n0.499998 0.386906 0.450118 Na\n0.071986 0.388995 0.695534 Ho\n0.928014 0.611005 0.195534 Ho\n0.928014 0.888995 0.695534 Ho\n0.071986 0.111005 0.195534 Ho\n0.442222 0.361767 0.926942 Ho\n0.557778 0.638233 0.426942 Ho\n0.557778 0.861767 0.926942 Ho\n0.442222 0.138233 0.426942 Ho\n0.031127 0.524709 0.518911 P\n0.968873 0.475291 0.018911 P\n0.968873 0.024709 0.518911 P\n0.031127 0.975291 0.018911 P\n0.008820 0.776708 0.847354 P\n0.991180 0.223292 0.347354 P\n0.991180 0.276708 0.847354 P\n0.008820 0.723292 0.347354 P\n0.520896 0.473873 0.775480 P\n0.479104 0.526127 0.275480 P\n0.479104 0.973873 0.775480 P\n0.520896 0.026127 0.275480 P\n0.538859 0.273494 0.603788 P\n0.461141 0.726506 0.103788 P\n0.461141 0.773494 0.603788 P\n0.538859 0.226506 0.103788 P\n0.424435 0.192177 0.649437 O\n0.575565 0.807823 0.149437 O\n0.575565 0.692177 0.649437 O\n0.424435 0.307823 0.149437 O\n0.301716 0.527560 0.736352 O\n0.698284 0.472440 0.236352 O\n0.698284 0.027560 0.736352 O\n0.301716 0.972440 0.236352 O\n0.119236 0.119551 0.505129 O\n0.880764 0.880449 0.005129 O\n0.880764 0.619551 0.505129 O\n0.119236 0.380449 0.005129 O\n0.206255 0.222794 0.888701 O\n0.793745 0.777206 0.388701 O\n0.793745 0.722794 0.888701 O\n0.206255 0.277206 0.388701 O\n0.316328 0.540510 0.499860 O\n0.683672 0.459490 0.999860 O\n0.683672 0.040510 0.499860 O\n0.316328 0.959490 0.999860 O\n0.081599 0.557043 0.972695 O\n0.918401 0.442957 0.472695 O\n0.918401 0.057043 0.972695 O\n0.081599 0.942957 0.472695 O\n0.225323 0.000742 0.738758 O\n0.774677 0.999258 0.238758 O\n0.774677 0.500742 0.738758 O\n0.225323 0.499258 0.238758 O\n0.387598 0.368392 0.615556 O\n0.612402 0.631608 0.115556 O\n0.612402 0.868392 0.615556 O\n0.387598 0.131608 0.115556 O\n0.466635 0.365263 0.770181 O\n0.533365 0.634737 0.270181 O\n0.533365 0.865263 0.770181 O\n0.466635 0.134737 0.270181 O\n0.047491 0.385183 0.852756 O\n0.952509 0.614817 0.352756 O\n0.952509 0.885183 0.852756 O\n0.047491 0.114817 0.352756 O\n0.177996 0.790560 0.625299 O\n0.822004 0.209440 0.125299 O\n0.822004 0.290560 0.625299 O\n0.177996 0.709440 0.125299 O\n0.008889 0.746305 0.766650 O\n0.991111 0.253695 0.266650 O\n0.991111 0.246305 0.766650 O\n0.008889 0.753695 0.266650 O\n0.472824 0.003715 0.856697 O\n0.527176 0.996285 0.356697 O\n0.527176 0.503715 0.856697 O\n0.472824 0.496285 0.356697 O\n0.996168 0.001813 0.600894 O\n0.003832 0.998187 0.100894 O\n0.003832 0.501813 0.600894 O\n0.996168 0.498187 0.100894 O\n0.733956 0.250119 0.882329 O\n0.266044 0.749881 0.382329 O\n0.266044 0.750119 0.882329 O\n0.733956 0.249881 0.382329 O\n0.530856 0.249752 0.521405 O\n0.469144 0.750248 0.021405 O\n0.469144 0.749752 0.521405 O\n0.530856 0.250248 0.021405 O\n",
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],
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"formula_full": "Na24 Ho8 P16 O64",
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"spacegroup": 29
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{
"id": "mp-1201639",
"created_at": "2022-09-04T14:46:10.443740Z",
"structure_string": "Pr2 Ni24 B12\n1.0\n3.704927 -4.800543 0.000000\n3.704927 4.800543 0.000000\n0.000000 0.000000 11.038425\nPr Ni B\n2 24 12\ndirect\n0.834838 0.834838 0.498589 Pr\n0.165162 0.165162 0.998589 Pr\n0.566983 0.566983 0.917875 Ni\n0.433017 0.433017 0.417875 Ni\n0.778926 0.778926 0.098198 Ni\n0.221074 0.221074 0.598198 Ni\n0.541392 0.804642 0.734864 Ni\n0.804642 0.541392 0.734864 Ni\n0.458608 0.195358 0.234864 Ni\n0.195358 0.458608 0.234864 Ni\n0.146320 0.879767 0.756024 Ni\n0.879767 0.146320 0.756024 Ni\n0.853680 0.120233 0.256024 Ni\n0.120233 0.853680 0.256024 Ni\n0.659428 0.273949 0.567438 Ni\n0.273949 0.659428 0.567438 Ni\n0.340572 0.726051 0.067438 Ni\n0.726051 0.340572 0.067438 Ni\n0.629475 0.994322 0.936644 Ni\n0.994322 0.629475 0.936644 Ni\n0.370525 0.005678 0.436644 Ni\n0.005678 0.370525 0.436644 Ni\n0.475159 0.211550 0.774473 Ni\n0.211550 0.475159 0.774473 Ni\n0.524841 0.788450 0.274473 Ni\n0.788450 0.524841 0.274473 Ni\n0.835428 0.835428 0.834554 B\n0.164572 0.164572 0.334554 B\n0.485233 0.485233 0.658239 B\n0.514767 0.514767 0.158239 B\n0.324620 0.752754 0.885692 B\n0.752754 0.324620 0.885692 B\n0.675380 0.247246 0.385692 B\n0.247246 0.675380 0.385692 B\n0.399582 0.988206 0.622638 B\n0.988206 0.399582 0.622638 B\n0.600418 0.011794 0.122638 B\n0.011794 0.600418 0.122638 B\n",
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"elements": [
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],
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"density": 7.697654825155734,
"density_atomic": 0.09677796156267243,
"volume": 392.65137833463854,
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"formula_full": "Pr2 Ni24 B12",
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"energy": -243.41975343,
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"updated_at": "2021-11-28T01:37:20.599000Z",
"spacegroup": 36
},
{
"id": "mp-686026",
"created_at": "2022-09-04T14:46:10.451301Z",
"structure_string": "Nb24 I35 Br9\n1.0\n11.514184 0.000000 0.000000\n-0.106426 13.638575 0.000000\n-0.023148 -0.142305 15.376369\nNb I Br\n24 35 9\ndirect\n0.923276 0.620687 0.551429 Nb\n0.921763 0.118749 0.947123 Nb\n0.892467 0.525006 0.396339 Nb\n0.897912 0.019108 0.105836 Nb\n0.869291 0.914221 0.946748 Nb\n0.872425 0.415177 0.550571 Nb\n0.630087 0.415271 0.947606 Nb\n0.632441 0.907254 0.548721 Nb\n0.600495 0.521920 0.105957 Nb\n0.603771 0.017256 0.397829 Nb\n0.578670 0.123116 0.549201 Nb\n0.578078 0.619303 0.946495 Nb\n0.430355 0.380104 0.051306 Nb\n0.424671 0.872834 0.452992 Nb\n0.395776 0.975906 0.604761 Nb\n0.405279 0.479079 0.891270 Nb\n0.373490 0.082381 0.453031 Nb\n0.375895 0.583117 0.049456 Nb\n0.126809 0.584869 0.450754 Nb\n0.123083 0.083161 0.049442 Nb\n0.094145 0.979864 0.890550 Nb\n0.098052 0.482696 0.608269 Nb\n0.068375 0.879512 0.049802 Nb\n0.073729 0.381155 0.450927 Nb\n0.965661 0.727133 0.390020 I\n0.959973 0.225746 0.110020 I\n0.903232 0.518598 0.718110 I\n0.899399 0.016381 0.780992 I\n0.852221 0.316518 0.383064 I\n0.846611 0.812842 0.112784 I\n0.806505 0.051113 0.503616 I\n0.806396 0.554530 0.999076 I\n0.693167 0.051666 0.999976 I\n0.692726 0.550339 0.506094 I\n0.652049 0.316118 0.114455 I\n0.645467 0.809771 0.384204 I\n0.600067 0.515823 0.781241 I\n0.595063 0.014828 0.710758 I\n0.538640 0.222480 0.388772 I\n0.538567 0.728010 0.108256 I\n0.464557 0.272163 0.888414 I\n0.463913 0.770229 0.612766 I\n0.403912 0.484013 0.216257 I\n0.405751 0.976156 0.288485 I\n0.355172 0.685178 0.884507 I\n0.356419 0.184728 0.616381 I\n0.321042 0.200261 0.123729 I\n0.302441 0.447849 0.501226 I\n0.297655 0.943784 0.996710 I\n0.195791 0.942537 0.498200 I\n0.201289 0.441649 0.998300 I\n0.177940 0.700765 0.122733 I\n0.179891 0.202786 0.377187 I\n0.145483 0.186536 0.884669 I\n0.146216 0.689243 0.615992 I\n0.093583 0.981350 0.215103 I\n0.088099 0.481357 0.285116 I\n0.034948 0.772694 0.886515 I\n0.037847 0.275520 0.612572 I\n0.811313 0.290002 0.884298 Br\n0.812293 0.790499 0.614027 Br\n0.747424 0.054172 0.250815 Br\n0.747747 0.562846 0.250758 Br\n0.689144 0.790815 0.881356 Br\n0.689062 0.292111 0.613817 Br\n0.310590 0.703731 0.385086 Br\n0.249225 0.945117 0.748303 Br\n0.253776 0.445965 0.749026 Br\n",
"nsites": 68,
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"elements": [
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"I",
"Br"
],
"chemical_system": "Br-I-Nb",
"density": 5.0824093637578835,
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"volume": 2414.6598127228685,
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"formula_full": "Nb24 I35 Br9",
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"formula_anonymous": "A9B24C35",
"energy": -349.11077607,
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"spacegroup": 1
},
{
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{
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{
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"structure_string": "Ba1 Sr1 Sm1 V1 O6\n1.0\n0.000000 -4.192145 -4.192145\n4.192145 0.000000 -4.192145\n4.192145 -4.192145 0.000000\nBa Sr Sm V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 V\n0.727926 0.272074 0.272074 O\n0.272074 0.727926 0.727926 O\n0.727926 0.272074 0.727926 O\n0.272074 0.727926 0.272074 O\n0.727926 0.727926 0.272074 O\n0.272074 0.272074 0.727926 O\n",
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{
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}