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{
"id": "mp-600109",
"created_at": "2022-09-04T14:42:43.061249Z",
"structure_string": "Si60 O120\n1.0\n10.069225 0.000000 0.000000\n0.000000 10.069225 0.000000\n0.000000 0.000000 34.484045\nSi O\n60 120\ndirect\n0.099317 0.701565 0.903227 Si\n0.798435 0.099317 0.403227 Si\n0.701565 0.400683 0.403227 Si\n0.599317 0.298435 0.596773 Si\n0.900683 0.201565 0.596773 Si\n0.400683 0.798435 0.903227 Si\n0.201565 0.599317 0.096773 Si\n0.298435 0.900683 0.096773 Si\n0.900683 0.298435 0.096773 Si\n0.201565 0.900683 0.596773 Si\n0.298435 0.599317 0.596773 Si\n0.400683 0.701565 0.403227 Si\n0.099317 0.798435 0.403227 Si\n0.599317 0.201565 0.096773 Si\n0.798435 0.400683 0.903227 Si\n0.701565 0.099317 0.903227 Si\n0.045867 0.045867 0.457241 Si\n0.454133 0.045867 0.957241 Si\n0.045867 0.454133 0.957241 Si\n0.545867 0.954133 0.042759 Si\n0.954133 0.545867 0.042759 Si\n0.454133 0.454133 0.457241 Si\n0.545867 0.545867 0.542759 Si\n0.954133 0.954133 0.542759 Si\n0.095115 0.095115 0.272183 Si\n0.404885 0.095115 0.772183 Si\n0.095115 0.404885 0.772183 Si\n0.595115 0.904885 0.227817 Si\n0.904885 0.595115 0.227817 Si\n0.404885 0.404885 0.272183 Si\n0.595115 0.595115 0.727817 Si\n0.904885 0.904885 0.727817 Si\n0.108626 0.108626 0.745886 Si\n0.391374 0.108626 0.245886 Si\n0.108626 0.391374 0.245886 Si\n0.608626 0.891374 0.754114 Si\n0.891374 0.608626 0.754114 Si\n0.391374 0.391374 0.745886 Si\n0.608626 0.608626 0.254114 Si\n0.891374 0.891374 0.254114 Si\n0.955134 0.955134 0.336498 Si\n0.544866 0.955134 0.836498 Si\n0.955134 0.544866 0.836498 Si\n0.455134 0.044866 0.163502 Si\n0.044866 0.455134 0.163502 Si\n0.544866 0.544866 0.336498 Si\n0.455134 0.455134 0.663502 Si\n0.044866 0.044866 0.663502 Si\n0.144080 0.144080 0.065183 Si\n0.355920 0.144080 0.565183 Si\n0.144080 0.355920 0.565183 Si\n0.644080 0.855920 0.434817 Si\n0.855920 0.644080 0.434817 Si\n0.355920 0.355920 0.065183 Si\n0.644080 0.644080 0.934817 Si\n0.855920 0.855920 0.934817 Si\n0.250000 0.250000 0.489790 Si\n0.250000 0.250000 0.989790 Si\n0.750000 0.750000 0.010210 Si\n0.750000 0.750000 0.510210 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"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7121864656288612,
"density_atomic": 0.05148280619203607,
"volume": 3496.3129113160967,
"volume_molar": 11.697382496083852,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1502.9287798,
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"total_magnetization": 1.78e-05,
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"updated_at": "2021-11-28T01:35:57.115000Z",
"spacegroup": 138
},
{
"id": "mp-601344",
"created_at": "2022-09-04T14:39:13.041604Z",
"structure_string": "Li4 Zr12 H72 N16 F76\n1.0\n13.339963 0.000000 0.000000\n0.000000 11.569223 0.000000\n0.000000 4.506640 12.010247\nLi Zr H N F\n4 12 72 16 76\ndirect\n0.122638 0.248611 0.247487 Li\n0.622638 0.251389 0.252513 Li\n0.377362 0.748611 0.747487 Li\n0.877362 0.751389 0.752513 Li\n0.126361 0.583033 0.761073 Zr\n0.374229 0.771696 0.250944 Zr\n0.874229 0.728304 0.249056 Zr\n0.125771 0.271696 0.750944 Zr\n0.126589 0.912624 0.735000 Zr\n0.373639 0.083033 0.261073 Zr\n0.626361 0.916967 0.738927 Zr\n0.373411 0.412624 0.235000 Zr\n0.873411 0.087376 0.265000 Zr\n0.625771 0.228304 0.749056 Zr\n0.626589 0.587376 0.765000 Zr\n0.873639 0.416967 0.238927 Zr\n0.620137 0.079658 0.009625 H\n0.131337 0.054204 0.994728 H\n0.593101 0.561648 0.113739 H\n0.117466 0.430763 0.357166 H\n0.563740 0.540454 0.398158 H\n0.434563 0.173061 0.604424 H\n0.562905 0.957795 0.104400 H\n0.875638 0.866905 0.521585 H\n0.870284 0.319934 0.011511 H\n0.348595 0.064707 0.611560 H\n0.129716 0.680066 0.988489 H\n0.188414 0.711300 0.092647 H\n0.379863 0.920342 0.990375 H\n0.810855 0.038832 0.890553 H\n0.651405 0.935293 0.388440 H\n0.945231 0.208001 0.594935 H\n0.629716 0.819934 0.511511 H\n0.906899 0.061648 0.613739 H\n0.937095 0.457795 0.604400 H\n0.882534 0.569237 0.642834 H\n0.936260 0.040454 0.898158 H\n0.118544 0.822303 0.507162 H\n0.879863 0.579658 0.509625 H\n0.811586 0.288700 0.907353 H\n0.617466 0.069237 0.142834 H\n0.445231 0.291999 0.905065 H\n0.677166 0.670197 0.112498 H\n0.054769 0.791999 0.405065 H\n0.688293 0.968880 0.103667 H\n0.379022 0.865853 0.513828 H\n0.822834 0.170197 0.612498 H\n0.868663 0.945796 0.005272 H\n0.065437 0.673061 0.104424 H\n0.311586 0.211300 0.592647 H\n0.376343 0.585255 0.613055 H\n0.370284 0.180066 0.488489 H\n0.436260 0.459546 0.601842 H\n0.120978 0.365853 0.013828 H\n0.406899 0.438352 0.886261 H\n0.124362 0.133095 0.478415 H\n0.631337 0.445796 0.505272 H\n0.151405 0.564707 0.111560 H\n0.879022 0.634147 0.986172 H\n0.623657 0.414745 0.386945 H\n0.811707 0.468880 0.603667 H\n0.375638 0.633095 0.978415 H\n0.322834 0.329803 0.887502 H\n0.188293 0.531120 0.396333 H\n0.381456 0.322303 0.007162 H\n0.177166 0.829803 0.387502 H\n0.565437 0.826939 0.395576 H\n0.437095 0.042205 0.895600 H\n0.310855 0.461168 0.609447 H\n0.554769 0.708001 0.094935 H\n0.689145 0.538832 0.390553 H\n0.311707 0.031120 0.896333 H\n0.624362 0.366905 0.021585 H\n0.368663 0.554204 0.494728 H\n0.123657 0.085255 0.113055 H\n0.848595 0.435293 0.888440 H\n0.620978 0.134147 0.486172 H\n0.189145 0.961168 0.109447 H\n0.063740 0.959546 0.101842 H\n0.876343 0.914745 0.886945 H\n0.618544 0.677697 0.992838 H\n0.093101 0.938352 0.386261 H\n0.062905 0.542205 0.395600 H\n0.688414 0.788700 0.407353 H\n0.934563 0.326939 0.895576 H\n0.120137 0.420342 0.490375 H\n0.382534 0.930763 0.857166 H\n0.881456 0.177697 0.492838 H\n0.126672 0.015961 0.080093 N\n0.110778 0.846000 0.421362 N\n0.622231 0.019020 0.090311 N\n0.373328 0.515961 0.580093 N\n0.133728 0.656892 0.074490 N\n0.877769 0.519020 0.590311 N\n0.873328 0.984039 0.919907 N\n0.866272 0.343108 0.925510 N\n0.377769 0.980980 0.909689 N\n0.889222 0.154000 0.578638 N\n0.122231 0.480980 0.409689 N\n0.610778 0.654000 0.078638 N\n0.633728 0.843108 0.425510 N\n0.389222 0.346000 0.921362 N\n0.626672 0.484039 0.419907 N\n0.366272 0.156892 0.574490 N\n0.620342 0.486524 0.938643 F\n0.272859 0.632471 0.751187 F\n0.521490 0.183397 0.878270 F\n0.720717 0.087363 0.276720 F\n0.373668 0.606024 0.211746 F\n0.782488 0.588912 0.224425 F\n0.779283 0.587363 0.776720 F\n0.478510 0.816603 0.121730 F\n0.021490 0.316603 0.621730 F\n0.633401 0.581423 0.609595 F\n0.879658 0.986524 0.438643 F\n0.866599 0.081423 0.109595 F\n0.021030 0.371525 0.238664 F\n0.770794 0.828079 0.134550 F\n0.889085 0.719842 0.932044 F\n0.610915 0.219842 0.432044 F\n0.727623 0.185619 0.879376 F\n0.526283 0.410285 0.234135 F\n0.772377 0.685619 0.379376 F\n0.035816 0.407929 0.782908 F\n0.876292 0.219580 0.351990 F\n0.129748 0.216934 0.419954 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F\n0.127938 0.722632 0.846081 F\n0.227141 0.132471 0.251187 F\n0.270794 0.671921 0.365450 F\n0.376292 0.280420 0.148010 F\n0.366599 0.418577 0.390405 F\n0.629748 0.283066 0.080046 F\n0.535816 0.092071 0.717092 F\n0.979069 0.831048 0.136990 F\n0.123708 0.780420 0.648010 F\n0.121134 0.573224 0.606564 F\n0.878866 0.426776 0.393436 F\n0.120342 0.013476 0.561357 F\n0.126332 0.106024 0.711746 F\n0.978970 0.628475 0.761336 F\n0.131753 0.485007 0.933069 F\n0.464184 0.907929 0.282908 F\n0.973717 0.910285 0.734135 F\n0.272377 0.814381 0.120624 F\n0.479069 0.668952 0.363010 F\n0.220717 0.412637 0.223280 F\n0.621134 0.926776 0.893436 F\n",
"nsites": 180,
"nelements": 5,
"elements": [
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"Zr",
"H",
"N",
"F"
],
"chemical_system": "F-H-Li-N-Zr",
"density": 2.5648450527267164,
"density_atomic": 0.09710950685812166,
"volume": 1853.5775314252446,
"volume_molar": 6.201391557675637,
"formula_full": "Li4 Zr12 H72 N16 F76",
"formula_reduced": "LiZr3H18N4F19",
"formula_anonymous": "AB3C4D18E19",
"energy": -1035.60955149,
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"band_gap": 6.3872,
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"updated_at": "2021-11-28T01:34:33.578000Z",
"spacegroup": 14
},
{
"id": "mp-662605",
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Si\n0.999378 0.282238 0.079029 Si\n0.494771 0.781129 0.912982 Si\n0.740758 0.663240 0.153212 Si\n0.727808 0.440346 0.043453 Si\n0.772192 0.940346 0.543453 Si\n0.261290 0.693377 0.482639 Si\n0.724550 0.441383 0.754447 Si\n0.264600 0.281017 0.303279 Si\n0.739220 0.596436 0.509709 Si\n0.743324 0.376011 0.339450 Si\n0.224550 0.058617 0.745553 Si\n0.499378 0.217762 0.420971 Si\n0.759242 0.163240 0.653212 Si\n0.260780 0.403564 0.490291 Si\n0.241874 0.849249 0.155400 Si\n0.239220 0.903564 0.990291 Si\n0.774790 0.067376 0.393310 Si\n0.764600 0.218983 0.196721 Si\n0.497344 0.227774 0.741569 Si\n0.240758 0.836760 0.346788 Si\n0.758126 0.150751 0.844600 Si\n0.725210 0.567376 0.893310 Si\n0.735400 0.718983 0.696721 Si\n0.741874 0.650751 0.344600 Si\n0.738710 0.306623 0.517361 Si\n0.256676 0.623989 0.660550 Si\n0.274790 0.432624 0.106690 Si\n0.238710 0.193377 0.982639 Si\n0.258126 0.349249 0.655400 Si\n0.005229 0.281129 0.412982 Si\n0.243324 0.123989 0.160550 Si\n0.227808 0.059654 0.456547 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0.813067 O\n0.691002 0.500667 0.967248 O\n0.107544 0.718472 0.845496 O\n0.606209 0.902141 0.541375 O\n0.193790 0.956519 0.395661 O\n0.689749 0.450845 0.512431 O\n0.613891 0.332467 0.048657 O\n0.393386 0.645418 0.279581 O\n0.602648 0.190633 0.816829 O\n0.612271 0.330839 0.385156 O\n0.102648 0.309367 0.683171 O\n0.606188 0.129900 0.686933 O\n0.806210 0.043481 0.604339 O\n0.898838 0.283356 0.490252 O\n0.889996 0.175767 0.705888 O\n0.768063 0.641643 0.429358 O\n0.810251 0.950845 0.012431 O\n0.106614 0.145418 0.779581 O\n0.389996 0.324233 0.794112 O\n0.231937 0.358357 0.570642 O\n0.268063 0.858357 0.070642 O\n0.111291 0.592831 0.262023 O\n0.746304 0.806973 0.765186 O\n0.610004 0.675767 0.205888 O\n0.111861 0.285736 0.004172 O\n0.385271 0.898246 0.946876 O\n0.109821 0.829707 0.624275 O\n0.392456 0.218472 0.345496 O\n0.610407 0.743386 0.333021 O\n0.191002 0.999333 0.532752 O\n0.690492 0.577438 0.718534 O\n0.608134 0.097878 0.381301 O\n0.394513 0.335056 0.457483 O\n0.388709 0.092831 0.762023 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"nelements": 3,
"elements": [
"Na",
"Si",
"O"
],
"chemical_system": "Na-O-Si",
"density": 2.9895486474916035,
"density_atomic": 0.08932776226918449,
"volume": 2015.051037073777,
"volume_molar": 6.741622768801258,
"formula_full": "Na24 Si48 O108",
"formula_reduced": "Na2Si4O9",
"formula_anonymous": "A2B4C9",
"energy": -1364.72204754,
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"updated_at": "2021-11-28T01:34:42.873000Z",
"spacegroup": 14
},
{
"id": "mp-1204115",
"created_at": "2022-09-04T14:47:10.392757Z",
"structure_string": "Cd8 H72 C32 O68\n1.0\n-7.067156 0.000000 1.169430\n-0.020240 0.000000 -16.329076\n0.000000 -16.219973 0.000000\nCd H C O\n8 72 32 68\ndirect\n0.511816 0.551269 0.243598 Cd\n0.011816 0.051269 0.256402 Cd\n0.488184 0.448731 0.756402 Cd\n0.988184 0.948731 0.743598 Cd\n0.475780 0.751726 0.549498 Cd\n0.975780 0.251726 0.950502 Cd\n0.524220 0.248274 0.450502 Cd\n0.024220 0.748274 0.049498 Cd\n0.875597 0.829574 0.510668 H\n0.375597 0.329574 0.989332 H\n0.124403 0.170426 0.489332 H\n0.624403 0.670426 0.010668 H\n0.867396 0.802862 0.606489 H\n0.367396 0.302862 0.893511 H\n0.132604 0.197138 0.393511 H\n0.632604 0.697138 0.106489 H\n0.088294 0.689868 0.487155 H\n0.588294 0.189868 0.012845 H\n0.911706 0.310132 0.512845 H\n0.411706 0.810132 0.987155 H\n0.075422 0.666975 0.584953 H\n0.575422 0.166975 0.915047 H\n0.924578 0.333025 0.415047 H\n0.424578 0.833025 0.084953 H\n0.529214 0.600704 0.618494 H\n0.029214 0.100704 0.881506 H\n0.470786 0.399296 0.381506 H\n0.970786 0.899296 0.118494 H\n0.437176 0.580829 0.529988 H\n0.937176 0.080829 0.970012 H\n0.562824 0.419171 0.470012 H\n0.062824 0.919171 0.029988 H\n0.428736 0.902655 0.467763 H\n0.928736 0.402655 0.032237 H\n0.571264 0.097345 0.532237 H\n0.071264 0.597345 0.967763 H\n0.273351 0.894626 0.538643 H\n0.773351 0.394626 0.961357 H\n0.726649 0.105374 0.461357 H\n0.226649 0.605374 0.038643 H\n0.784949 0.611485 0.369041 H\n0.284949 0.111485 0.130959 H\n0.215051 0.388515 0.630959 H\n0.715051 0.888515 0.869041 H\n0.588821 0.635832 0.391935 H\n0.088821 0.135832 0.108065 H\n0.411179 0.364168 0.608065 H\n0.911179 0.864168 0.891935 H\n0.207926 0.567779 0.355811 H\n0.707926 0.067779 0.144189 H\n0.792074 0.432221 0.644189 H\n0.292074 0.932221 0.855811 H\n0.137908 0.485161 0.309979 H\n0.637908 0.985161 0.190021 H\n0.862092 0.514839 0.690021 H\n0.362092 0.014839 0.809979 H\n0.426242 0.472094 0.092678 H\n0.926242 0.972094 0.407322 H\n0.573758 0.527906 0.907322 H\n0.073758 0.027906 0.592678 H\n0.232025 0.493148 0.122693 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C\n0.482306 0.246119 0.746421 C\n0.982306 0.746119 0.753579 C\n0.484366 0.737973 0.754030 C\n0.984366 0.237973 0.745970 C\n0.515634 0.262027 0.245970 C\n0.015634 0.762027 0.254030 C\n0.491909 0.650078 0.769965 C\n0.991909 0.150078 0.730035 C\n0.508091 0.349922 0.230035 C\n0.008091 0.849922 0.269965 C\n0.495517 0.665375 0.859618 C\n0.995517 0.165375 0.640382 C\n0.504483 0.334625 0.140382 C\n0.004483 0.834625 0.359618 C\n0.488823 0.754324 0.843764 C\n0.988823 0.254324 0.656236 C\n0.511177 0.245676 0.156236 C\n0.011177 0.745676 0.343764 C\n0.499966 0.725903 0.406459 O\n0.999966 0.225903 0.093541 O\n0.500034 0.274097 0.593541 O\n0.000034 0.774097 0.906459 O\n0.492710 0.923110 0.367545 O\n0.992710 0.423110 0.132455 O\n0.507290 0.076890 0.632455 O\n0.007290 0.576890 0.867545 O\n0.525066 0.886097 0.171818 O\n0.025066 0.386097 0.328182 O\n0.474934 0.113903 0.828182 O\n0.974934 0.613903 0.671818 O\n0.530999 0.691706 0.209024 O\n0.030999 0.191706 0.290976 O\n0.469001 0.308294 0.790976 O\n0.969001 0.808294 0.709024 O\n0.480570 0.782931 0.690612 O\n0.980570 0.282931 0.809388 O\n0.519430 0.217069 0.309388 O\n0.019430 0.717069 0.190612 O\n0.499704 0.588150 0.723474 O\n0.999704 0.088150 0.776526 O\n0.500296 0.411850 0.276526 O\n0.000296 0.911850 0.223474 O\n0.507736 0.621757 0.923132 O\n0.007736 0.121757 0.576868 O\n0.492264 0.378243 0.076868 O\n0.992264 0.878243 0.423132 O\n0.493273 0.818004 0.887878 O\n0.993273 0.318004 0.612122 O\n0.506727 0.181996 0.112122 O\n0.006727 0.681996 0.387878 O\n0.798414 0.796499 0.553539 O\n0.298414 0.296499 0.946461 O\n0.201586 0.203501 0.446461 O\n0.701586 0.703501 0.053539 O\n0.162641 0.685431 0.538560 O\n0.662641 0.185431 0.961440 O\n0.837359 0.314569 0.461440 O\n0.337359 0.814569 0.038560 O\n0.544589 0.615608 0.558853 O\n0.044589 0.115608 0.941147 O\n0.455411 0.384392 0.441147 O\n0.955411 0.884392 0.058853 O\n0.399651 0.882777 0.525476 O\n0.899651 0.382777 0.974524 O\n0.600349 0.117223 0.474524 O\n0.100349 0.617223 0.025476 O\n0.648516 0.588223 0.371875 O\n0.148516 0.088223 0.128125 O\n0.351484 0.411777 0.628125 O\n0.851484 0.911777 0.871875 O\n0.210150 0.542342 0.301225 O\n0.710150 0.042342 0.198775 O\n0.789850 0.457658 0.698775 O\n0.289850 0.957658 0.801225 O\n0.365127 0.519172 0.114327 O\n0.865127 0.019172 0.385673 O\n0.634873 0.480828 0.885673 O\n0.134873 0.980828 0.614327 O\n0.813362 0.555950 0.191537 O\n0.313362 0.055950 0.308463 O\n0.186638 0.444050 0.808463 O\n0.686638 0.944050 0.691537 O\n0.766599 0.478253 0.519300 O\n0.266599 0.978253 0.980700 O\n0.233401 0.521747 0.480700 O\n0.733401 0.021747 0.019300 O\n",
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"nelements": 4,
"elements": [
"Cd",
"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.1678711940586797,
"density_atomic": 0.09614507055945201,
"volume": 1872.1708658864177,
"volume_molar": 6.263598045077273,
"formula_full": "Cd8 H72 C32 O68",
"formula_reduced": "Cd2H18C8O17",
"formula_anonymous": "A2B8C17D18",
"energy": -1087.53520039,
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"updated_at": "2021-11-28T01:37:48.258000Z",
"spacegroup": 14
},
{
"id": "mp-1228096",
"created_at": "2022-09-04T14:48:20.195720Z",
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0.605084 Cu\n0.895129 0.006454 0.894918 Cu\n0.604872 0.493547 0.894918 Cu\n0.604871 0.006454 0.605084 Cu\n0.895129 0.894918 0.006454 Cu\n0.895130 0.605084 0.493546 Cu\n0.604872 0.894918 0.493547 Cu\n0.604871 0.605084 0.006454 Cu\n0.006740 0.894963 0.894963 Cu\n0.493249 0.894921 0.605079 Cu\n0.493249 0.605079 0.894921 Cu\n0.006743 0.605045 0.605045 Cu\n0.044032 0.635556 0.456058 Cu\n0.044032 0.864442 0.043942 Cu\n0.455972 0.635549 0.043941 Cu\n0.455969 0.864447 0.456061 Cu\n0.044032 0.043942 0.864442 Cu\n0.044032 0.456058 0.635556 Cu\n0.455972 0.043941 0.635549 Cu\n0.455969 0.456061 0.864447 Cu\n0.864497 0.043977 0.043977 Cu\n0.635505 0.043977 0.456021 Cu\n0.635505 0.456021 0.043977 Cu\n0.864495 0.456023 0.456023 Cu\n0.956179 0.364588 0.543790 Cu\n0.956180 0.135413 0.956210 Cu\n0.543820 0.364587 0.956210 Cu\n0.543824 0.135409 0.543793 Cu\n0.956180 0.956210 0.135413 Cu\n0.956179 0.543790 0.364588 Cu\n0.543820 0.956210 0.364587 Cu\n0.543824 0.543793 0.135409 Cu\n0.135407 0.956065 0.956065 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"elements": [
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],
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"density": 4.390583838110194,
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"updated_at": "2021-11-28T01:38:45.985000Z",
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},
{
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},
{
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"elements": [
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"updated_at": "2021-11-28T01:35:04.036000Z",
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},
{
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{
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0.205207 P\n0.572912 0.690444 0.705066 P\n0.614929 0.230042 0.155304 P\n0.115123 0.229968 0.655302 P\n0.866748 0.731174 0.404545 P\n0.366227 0.732626 0.903766 P\n0.484283 0.539399 0.992562 Pb\n0.555520 0.523801 0.492240 Pb\n0.053735 0.522785 0.992615 Pb\n0.429131 0.880552 0.239651 O\n0.929737 0.880622 0.739392 O\n0.451150 0.331076 0.239720 O\n0.951091 0.331180 0.739602 O\n0.879746 0.309144 0.239930 O\n0.379900 0.309082 0.739720 O\n0.131028 0.831988 0.489938 O\n0.633004 0.836424 0.990893 O\n0.704024 0.377152 0.490722 O\n0.195529 0.369813 0.992082 O\n0.681137 0.815956 0.491099 O\n0.180296 0.815921 0.991197 O\n0.186650 0.660102 0.424050 O\n0.698178 0.664864 0.920367 O\n0.460221 0.378133 0.420192 O\n0.960280 0.378141 0.920101 O\n0.918824 0.109338 0.423562 O\n0.416413 0.103535 0.923794 O\n0.668782 0.885861 0.173792 O\n0.168859 0.886137 0.673655 O\n0.216823 0.155786 0.174782 O\n0.717460 0.157811 0.673827 O\n0.938961 0.608863 0.174641 O\n0.438975 0.608894 0.674539 O\n0.416771 0.630670 0.428363 O\n0.924443 0.633380 0.928128 O\n0.200981 0.139691 0.432208 O\n0.700969 0.140115 0.932004 O\n0.941109 0.361723 0.431968 O\n0.441847 0.358059 0.928163 O\n0.691432 0.646920 0.182643 O\n0.191065 0.647098 0.682192 O\n0.955283 0.126315 0.182976 O\n0.455355 0.126529 0.682798 O\n0.170835 0.861221 0.182313 O\n0.670788 0.861412 0.682275 O\n0.594044 0.188384 0.217072 O\n0.094158 0.188274 0.717085 O\n0.849791 0.692163 0.466510 O\n0.346977 0.695628 0.965859 O\n0.757064 0.233331 0.135936 O\n0.257233 0.233114 0.635862 O\n0.476474 0.107970 0.136044 O\n0.976612 0.107902 0.636074 O\n0.631363 0.388057 0.135803 O\n0.131472 0.387871 0.635930 O\n0.880606 0.607238 0.385741 O\n0.379420 0.607178 0.885767 O\n0.727172 0.734330 0.385893 O\n0.227834 0.736364 0.884491 O\n0.008042 0.888336 0.384524 O\n0.508954 0.888551 0.884032 O\n0.425399 0.858323 0.445304 O\n0.929486 0.860961 0.944778 O\n0.430698 0.125562 0.444955 O\n0.930482 0.125368 0.944750 O\n0.696690 0.123227 0.445246 O\n0.196230 0.122328 0.945026 O\n0.446914 0.628940 0.195648 O\n0.946920 0.629091 0.695414 O\n0.181793 0.357049 0.195727 O\n0.681739 0.357376 0.695634 O\n0.175679 0.622597 0.195549 O\n0.675697 0.622724 0.695486 O\n0.307672 0.634723 0.311281 O\n0.807667 0.635043 0.811074 O\n0.326915 0.381168 0.311260 O\n0.826838 0.381151 0.811189 O\n0.054174 0.361603 0.311416 O\n0.554104 0.361631 0.811239 O\n0.805904 0.882872 0.062151 O\n0.304315 0.880675 0.561671 O\n0.071425 0.127479 0.063285 O\n0.577429 0.132246 0.561946 O\n0.058663 0.866028 0.062736 O\n0.558631 0.866041 0.562542 O\n0.532701 0.865709 0.326511 O\n0.032287 0.865792 0.826488 O\n0.333572 0.141634 0.327140 O\n0.833643 0.141787 0.827100 O\n0.807418 0.339428 0.327066 O\n0.306859 0.339475 0.826617 O\n0.560693 0.645687 0.079762 O\n0.058000 0.641039 0.577029 O\n0.078802 0.356174 0.080392 O\n0.584610 0.359109 0.579651 O\n0.285170 0.844678 0.077614 O\n0.784926 0.844461 0.577714 O\n0.772661 0.607213 0.011666 O\n0.266548 0.603974 0.512878 O\n0.835982 0.216124 0.012394 O\n0.336344 0.216351 0.512533 O\n0.383097 0.149944 0.012631 O\n0.882229 0.147157 0.513458 O\n0.632291 0.721700 0.263671 O\n0.132383 0.721526 0.763472 O\n0.088752 0.103956 0.264247 O\n0.589615 0.103982 0.763827 O\n0.015225 0.646982 0.264050 O\n0.515085 0.647106 0.763908 O\n0.281155 0.853611 0.321114 O\n0.781428 0.855095 0.820303 O\n0.573738 0.397908 0.320419 O\n0.073685 0.397882 0.820359 O\n0.824864 0.106454 0.321197 O\n0.324984 0.106654 0.821136 O\n0.576039 0.900880 0.071896 O\n0.074471 0.896871 0.571286 O\n0.314958 0.342198 0.075375 O\n0.825194 0.351513 0.571689 O\n0.032756 0.612858 0.074984 O\n0.532636 0.612851 0.574763 O\n",
"nsites": 180,
"nelements": 5,
"elements": [
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"In",
"P",
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"O"
],
"chemical_system": "Ca-In-O-P-Pb",
"density": 3.45361406677364,
"density_atomic": 0.07394687258426282,
"volume": 2434.18002289264,
"volume_molar": 8.143874851688613,
"formula_full": "Ca33 In4 P28 Pb3 O112",
"formula_reduced": "Ca33In4P28Pb3O112",
"formula_anonymous": "A3B4C28D33E112",
"energy": -1361.61110505,
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"band_gap": 4.0556,
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"updated_at": "2021-11-28T01:34:23.786000Z",
"spacegroup": 1
},
{
"id": "mp-704268",
"created_at": "2022-09-04T14:46:29.404024Z",
"structure_string": "Mn36 Ag48 O96\n1.0\n6.413630 -11.108733 0.000000\n6.413630 11.108733 0.000000\n0.000000 0.000000 15.737184\nMn Ag O\n36 48 96\ndirect\n0.041873 0.705813 0.833313 Mn\n0.431774 0.946277 0.530836 Mn\n0.121685 0.667917 0.999831 Mn\n0.336060 0.294187 0.833354 Mn\n0.705813 0.041873 0.166687 Mn\n0.546233 0.878315 0.666498 Mn\n0.236844 0.847927 0.138003 Mn\n0.294187 0.336060 0.166646 Mn\n0.332083 0.453767 0.333165 Mn\n0.630101 0.000000 0.833333 Mn\n0.847927 0.236844 0.861997 Mn\n0.100247 0.281314 0.863496 Mn\n0.000000 0.790626 0.666667 Mn\n0.453767 0.332083 0.666835 Mn\n0.369899 0.369899 0.500000 Mn\n0.053723 0.485497 0.864170 Mn\n0.568226 0.514503 0.802497 Mn\n0.667917 0.121685 0.000169 Mn\n0.181067 0.899753 0.530163 Mn\n0.514503 0.568226 0.197503 Mn\n0.958127 0.663940 0.500021 Mn\n0.790626 0.000000 0.333333 Mn\n0.878315 0.546233 0.333502 Mn\n0.899753 0.181067 0.469837 Mn\n0.152073 0.388918 0.471337 Mn\n0.663940 0.958127 0.499979 Mn\n0.718686 0.818933 0.196829 Mn\n0.388918 0.152073 0.528663 Mn\n0.209374 0.209374 0.000000 Mn\n0.611082 0.763156 0.804670 Mn\n0.485497 0.053723 0.135830 Mn\n0.946277 0.431774 0.469164 Mn\n0.818933 0.718686 0.803171 Mn\n0.281314 0.100247 0.136504 Mn\n0.763156 0.611082 0.195330 Mn\n0.000000 0.630101 0.166667 Mn\n0.369483 0.833271 0.913546 Ag\n0.794509 0.555027 0.981237 Ag\n0.444973 0.239482 0.314571 Ag\n0.228448 0.654471 0.577386 Ag\n0.682934 0.601295 0.592514 Ag\n0.678978 0.297125 0.241098 Ag\n0.961528 0.856239 0.346449 Ag\n0.536211 0.166729 0.753120 Ag\n0.065110 0.065110 0.500000 Ag\n0.398705 0.081639 0.925847 Ag\n0.000000 0.468210 0.666667 Ag\n0.321022 0.618147 0.092235 Ag\n0.468210 0.000000 0.333333 Ag\n0.531790 0.531790 0.000000 Ag\n0.426024 0.771552 0.244053 Ag\n0.573976 0.345529 0.089280 Ag\n0.771552 0.426024 0.755947 Ag\n0.345529 0.573976 0.910720 Ag\n0.317066 0.918361 0.740819 Ag\n0.169823 0.000000 0.833333 Ag\n0.038472 0.894711 0.986884 Ag\n0.381853 0.702875 0.425569 Ag\n0.771107 0.771107 0.000000 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0.333452 0.404359 O\n0.235927 0.181488 0.218726 O\n0.088339 0.939851 0.605993 O\n0.105959 0.612945 0.782223 O\n0.120250 0.839162 0.755293 O\n0.089240 0.740829 0.588452 O\n0.954946 0.502260 0.246914 O\n0.000086 0.333538 0.928975 O\n0.425290 0.605379 0.276731 O\n0.651588 0.910760 0.255118 O\n0.764073 0.945561 0.114608 O\n0.807604 0.760170 0.134651 O\n0.272056 0.753940 0.059070 O\n0.592366 0.016200 0.586646 O\n0.493014 0.387055 0.884444 O\n0.348412 0.259171 0.078215 O\n0.192396 0.952566 0.198682 O\n0.818512 0.054439 0.552059 O\n0.170252 0.787071 0.912808 O\n0.280429 0.849583 0.474042 O\n0.717869 0.157238 0.782159 O\n0.574710 0.180090 0.056602 O\n0.753940 0.272056 0.940930 O\n0.481884 0.727944 0.725737 O\n0.054439 0.818512 0.447941 O\n0.683820 0.922811 0.746562 O\n0.476911 0.091450 0.467868 O\n0.718912 0.879750 0.421959 O\n0.452685 0.497740 0.419753 O\n0.829748 0.616820 0.420526 O\n0.922811 0.683820 0.253438 O\n0.333538 0.000086 0.071025 O\n0.506986 0.894041 0.448889 O\n0.333452 0.999914 0.595641 O\n0.787071 0.170252 0.087192 O\n0.077189 0.761009 0.079896 O\n0.316180 0.238991 0.586771 O\n0.387055 0.493014 0.115556 O\n0.518116 0.246060 0.607597 O\n0.423833 0.407634 0.253312 O\n0.047434 0.239830 0.532015 O\n0.727944 0.481884 0.274263 O\n0.879750 0.718912 0.578041 O\n0.181488 0.235927 0.781274 O\n0.383180 0.212929 0.753859 O\n0.719571 0.569154 0.859291 O\n0.430846 0.150417 0.192625 O\n0.614538 0.523089 0.134535 O\n0.157238 0.717869 0.217841 O\n0.908550 0.385462 0.801202 O\n0.281088 0.160838 0.911374 O\n0.616820 0.829748 0.579474 O\n0.849583 0.280429 0.525958 O\n0.910760 0.651588 0.744882 O\n0.819910 0.394621 0.389935 O\n0.547315 0.045054 0.913581 O\n0.407634 0.423833 0.746688 O\n0.523089 0.614538 0.865465 O\n0.983800 0.576167 0.919979 O\n0.842762 0.560631 0.115492 O\n0.246060 0.518116 0.392403 O\n0.851512 0.911661 0.272659 O\n0.497740 0.452685 0.580247 O\n0.569154 0.719571 0.140709 O\n0.839162 0.120250 0.244707 O\n0.239830 0.047434 0.467985 O\n0.666462 0.666548 0.262308 O\n0.612945 0.105959 0.217777 O\n0.180090 0.574710 0.943398 O\n0.385462 0.908550 0.198798 O\n0.761009 0.077189 0.920104 O\n0.045054 0.547315 0.086419 O\n0.760170 0.807604 0.865349 O\n0.091450 0.476911 0.532132 O\n0.212929 0.383180 0.246141 O\n0.502260 0.954946 0.753086 O\n0.740829 0.089240 0.411548 O\n0.150417 0.430846 0.807375 O\n0.576167 0.983800 0.080021 O\n0.560631 0.842762 0.884508 O\n0.160838 0.281088 0.088626 O\n0.394621 0.819910 0.610065 O\n0.666548 0.666462 0.737692 O\n0.282131 0.439369 0.551174 O\n0.238991 0.316180 0.413229 O\n0.439369 0.282131 0.448826 O\n0.894041 0.506986 0.551111 O\n0.952566 0.192396 0.801318 O\n0.016200 0.592366 0.413354 O\n",
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"elements": [
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"O"
],
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"density": 6.435950092798424,
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"volume": 2242.4638408934734,
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"formula_full": "Mn36 Ag48 O96",
"formula_reduced": "Mn3(AgO2)4",
"formula_anonymous": "A3B4C8",
"energy": -1161.98302599,
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"updated_at": "2021-11-28T01:37:29.524000Z",
"spacegroup": 152
},
{
"id": "mp-1199706",
"created_at": "2022-09-04T14:46:52.366191Z",
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"updated_at": "2021-11-28T01:37:39.785000Z",
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},
{
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"formula_reduced": "Li2H10C8O7F18",
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"updated_at": "2021-11-28T01:35:56.318000Z",
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}
]
}