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{
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{
"id": "mp-1216801",
"created_at": "2022-09-04T14:48:09.345803Z",
"structure_string": "U2 Al3 Fe1\n1.0\n4.755476 -2.595625 0.000000\n4.755476 2.595625 0.000000\n3.338738 0.000000 4.266691\nU Al Fe\n2 3 1\ndirect\n0.135937 0.135937 0.135937 U\n0.864063 0.864063 0.864063 U\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Fe\n",
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},
{
"id": "mp-773982",
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"structure_string": "Mg3 Fe4 O7\n1.0\n-1.529085 2.172741 10.721524\n1.529085 -2.172741 10.721524\n1.529085 2.172741 -10.721524\nMg Fe O\n3 4 7\ndirect\n0.641551 0.637736 0.996185 Mg\n0.500000 0.501538 0.001538 Mg\n0.358449 0.354634 0.996185 Mg\n0.927475 0.927950 0.000475 Fe\n0.072525 0.073000 0.000475 Fe\n0.783401 0.794898 0.011497 Fe\n0.216599 0.228096 0.011497 Fe\n0.000000 0.485830 0.485830 O\n0.855001 0.375151 0.520149 O\n0.710301 0.197458 0.487158 O\n0.428519 0.928672 0.500153 O\n0.571481 0.071634 0.500153 O\n0.144999 0.665148 0.520149 O\n0.289699 0.776857 0.487158 O\n",
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],
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"formula_full": "Mg3 Fe4 O7",
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"spacegroup": 44
},
{
"id": "mp-27831",
"created_at": "2022-09-04T14:48:09.493420Z",
"structure_string": "Rb2 Zr1 Cl6\n1.0\n0.000000 5.223972 5.223972\n5.223972 0.000000 5.223972\n5.223972 5.223972 0.000000\nRb Zr Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Zr\n0.761604 0.761604 0.238396 Cl\n0.761604 0.238396 0.761604 Cl\n0.238396 0.761604 0.238396 Cl\n0.238396 0.238396 0.761604 Cl\n0.238396 0.761604 0.761604 Cl\n0.761604 0.238396 0.238396 Cl\n",
"nsites": 9,
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"elements": [
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"Zr",
"Cl"
],
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"density_atomic": 0.03156530516217279,
"volume": 285.1231741230056,
"volume_molar": 19.078354316741436,
"formula_full": "Rb2 Zr1 Cl6",
"formula_reduced": "Rb2ZrCl6",
"formula_anonymous": "AB2C6",
"energy": -42.80839822,
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"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 225
},
{
"id": "mp-1197423",
"created_at": "2022-09-04T14:48:08.103489Z",
"structure_string": "Ta4 Si8 H144 C48 N16 Cl4\n1.0\n14.179907 0.000000 0.000000\n0.000000 11.414466 0.000000\n-11.455276 0.000000 15.406889\nTa Si H C N Cl\n4 8 144 48 16 4\ndirect\n0.180064 0.293866 0.450974 Ta\n0.180064 0.206134 0.950974 Ta\n0.819936 0.706134 0.549026 Ta\n0.819936 0.793866 0.049026 Ta\n0.433784 0.198516 0.629962 Si\n0.433784 0.301484 0.129962 Si\n0.566216 0.801484 0.370038 Si\n0.566216 0.698516 0.870038 Si\n0.241533 0.019272 0.520180 Si\n0.241533 0.480728 0.020180 Si\n0.758467 0.980728 0.479820 Si\n0.758467 0.519272 0.979820 Si\n0.492268 0.324035 0.553340 H\n0.492268 0.175965 0.053340 H\n0.507732 0.675965 0.446660 H\n0.507732 0.824035 0.946660 H\n0.602944 0.315925 0.667042 H\n0.602944 0.184075 0.167042 H\n0.397056 0.684075 0.332958 H\n0.397056 0.815925 0.832958 H\n0.479748 0.409687 0.625048 H\n0.479748 0.090313 0.125048 H\n0.520252 0.590313 0.374952 H\n0.520252 0.909687 0.874952 H\n0.884551 0.173294 0.271605 H\n0.884551 0.326706 0.771605 H\n0.115449 0.826706 0.728395 H\n0.115449 0.673294 0.228395 H\n0.005818 0.172135 0.265894 H\n0.005818 0.327865 0.765894 H\n0.994182 0.827865 0.734106 H\n0.994182 0.672135 0.234106 H\n0.894300 0.281602 0.209448 H\n0.894300 0.218398 0.709448 H\n0.105700 0.718398 0.790552 H\n0.105700 0.781602 0.290552 H\n0.290933 0.146033 0.327778 H\n0.290933 0.353967 0.827778 H\n0.709067 0.853967 0.672222 H\n0.709067 0.646033 0.172222 H\n0.365670 0.149193 0.443179 H\n0.365670 0.350807 0.943179 H\n0.634330 0.850807 0.556821 H\n0.634330 0.649193 0.056821 H\n0.392345 0.259667 0.390371 H\n0.392345 0.240333 0.890371 H\n0.607655 0.740333 0.609629 H\n0.607655 0.759667 0.109629 H\n0.514882 0.993718 0.685319 H\n0.514882 0.506282 0.185319 H\n0.485118 0.006282 0.314681 H\n0.485118 0.493718 0.814681 H\n0.625016 0.103239 0.727969 H\n0.625016 0.396761 0.227969 H\n0.374984 0.896761 0.272031 H\n0.374984 0.603239 0.772031 H\n0.557063 0.050133 0.621009 H\n0.557063 0.449867 0.121009 H\n0.442937 0.949867 0.378991 H\n0.442937 0.550133 0.878991 H\n0.359925 0.306022 0.702629 H\n0.359925 0.193978 0.202629 H\n0.640075 0.693978 0.297371 H\n0.640075 0.806022 0.797371 H\n0.511043 0.266182 0.777560 H\n0.511043 0.233818 0.277560 H\n0.488957 0.733818 0.222440 H\n0.488957 0.766182 0.722440 H\n0.398879 0.160190 0.741842 H\n0.398879 0.339810 0.241842 H\n0.601121 0.839810 0.258158 H\n0.601121 0.660190 0.758158 H\n0.885288 0.439820 0.276553 H\n0.885288 0.060180 0.776553 H\n0.114712 0.560180 0.723447 H\n0.114712 0.939820 0.223447 H\n0.976068 0.455839 0.392012 H\n0.976068 0.044161 0.892012 H\n0.023932 0.544161 0.607988 H\n0.023932 0.955839 0.107988 H\n0.863146 0.348492 0.341106 H\n0.863146 0.151508 0.841106 H\n0.136854 0.651508 0.658894 H\n0.136854 0.848492 0.158894 H\n0.239321 0.386318 0.288655 H\n0.239321 0.113682 0.788655 H\n0.760679 0.613682 0.711345 H\n0.760679 0.886318 0.211345 H\n0.103539 0.393151 0.275440 H\n0.103539 0.106849 0.775440 H\n0.896461 0.606849 0.724560 H\n0.896461 0.893151 0.224560 H\n0.136905 0.270794 0.234788 H\n0.136905 0.229206 0.734788 H\n0.863095 0.729206 0.765212 H\n0.863095 0.770794 0.265212 H\n0.309980 0.933995 0.436815 H\n0.309980 0.566005 0.936815 H\n0.690020 0.066005 0.563185 H\n0.690020 0.433995 0.063185 H\n0.275581 0.824461 0.484110 H\n0.275581 0.675539 0.984110 H\n0.724419 0.175539 0.515890 H\n0.724419 0.324461 0.015890 H\n0.411934 0.899734 0.549038 H\n0.411934 0.600266 0.049038 H\n0.588066 0.100266 0.450962 H\n0.588066 0.399734 0.950962 H\n0.344733 0.962457 0.677511 H\n0.344733 0.537543 0.177511 H\n0.655267 0.037543 0.322489 H\n0.655267 0.462457 0.822489 H\n0.217823 0.876301 0.604827 H\n0.217823 0.623699 0.104827 H\n0.782177 0.123699 0.395173 H\n0.782177 0.376301 0.895173 H\n0.201991 0.020832 0.631078 H\n0.201991 0.479168 0.131078 H\n0.798009 0.979168 0.368922 H\n0.798009 0.520832 0.868922 H\n0.026993 0.072901 0.430463 H\n0.026993 0.427099 0.930463 H\n0.973007 0.927099 0.569537 H\n0.973007 0.572901 0.069537 H\n0.051420 0.921218 0.427030 H\n0.051420 0.578782 0.927030 H\n0.948580 0.078782 0.572970 H\n0.948580 0.421218 0.072970 H\n0.067295 0.020389 0.363544 H\n0.067295 0.479611 0.863544 H\n0.932705 0.979611 0.636456 H\n0.932705 0.520389 0.136456 H\n0.242527 0.595015 0.413048 H\n0.242527 0.904985 0.913048 H\n0.757473 0.404985 0.586952 H\n0.757473 0.095015 0.086952 H\n0.328611 0.469178 0.429028 H\n0.328611 0.030822 0.929028 H\n0.671389 0.530822 0.570972 H\n0.671389 0.969178 0.070972 H\n0.377360 0.568186 0.516270 H\n0.377360 0.931814 0.016270 H\n0.622640 0.431814 0.483730 H\n0.622640 0.068186 0.983730 H\n0.299589 0.577351 0.588494 H\n0.299589 0.922649 0.088494 H\n0.700411 0.422649 0.411506 H\n0.700411 0.077351 0.911506 H\n0.174230 0.493907 0.559957 H\n0.174230 0.006093 0.059957 H\n0.825770 0.506093 0.440043 H\n0.825770 0.993907 0.940043 H\n0.157772 0.611181 0.492101 H\n0.157772 0.888819 0.992101 H\n0.842228 0.388819 0.507899 H\n0.842228 0.111181 0.007899 H\n0.507510 0.324545 0.616494 C\n0.507510 0.175455 0.116494 C\n0.492490 0.675455 0.383506 C\n0.492490 0.824545 0.883506 C\n0.946742 0.229166 0.269729 C\n0.946742 0.270834 0.769729 C\n0.053258 0.770834 0.730271 C\n0.053258 0.729166 0.230271 C\n0.324712 0.203021 0.384642 C\n0.324712 0.296979 0.884642 C\n0.675288 0.796979 0.615358 C\n0.675288 0.703021 0.115358 C\n0.540987 0.073175 0.668674 C\n0.540987 0.426825 0.168674 C\n0.459013 0.926825 0.331326 C\n0.459013 0.573175 0.831326 C\n0.424159 0.236133 0.721168 C\n0.424159 0.263867 0.221168 C\n0.575841 0.763867 0.278832 C\n0.575841 0.736133 0.778832 C\n0.931015 0.391935 0.338807 C\n0.931015 0.108065 0.838807 C\n0.068985 0.608065 0.661193 C\n0.068985 0.891935 0.161193 C\n0.173499 0.334253 0.288532 C\n0.173499 0.165747 0.788532 C\n0.826501 0.665747 0.711468 C\n0.826501 0.834253 0.211468 C\n0.318332 0.910274 0.495774 C\n0.318332 0.589726 0.995774 C\n0.681668 0.089726 0.504226 C\n0.681668 0.410274 0.004226 C\n0.253871 0.965901 0.618383 C\n0.253871 0.534099 0.118383 C\n0.746129 0.034099 0.381617 C\n0.746129 0.465901 0.881617 C\n0.081665 0.009806 0.426055 C\n0.081665 0.490194 0.926055 C\n0.918335 0.990194 0.573945 C\n0.918335 0.509806 0.073945 C\n0.299561 0.525030 0.459208 C\n0.299561 0.974970 0.959208 C\n0.700439 0.474970 0.540792 C\n0.700439 0.025030 0.040792 C\n0.215552 0.538517 0.534184 C\n0.215552 0.961483 0.034184 C\n0.784448 0.461483 0.465816 C\n0.784448 0.038517 0.965816 C\n0.229451 0.273450 0.371731 N\n0.229451 0.226550 0.871731 N\n0.770549 0.726550 0.628269 N\n0.770549 0.773450 0.128269 N\n0.011613 0.306430 0.344393 N\n0.011613 0.193570 0.844393 N\n0.988387 0.693570 0.655607 N\n0.988387 0.806430 0.155607 N\n0.238094 0.458219 0.485960 N\n0.238094 0.041781 0.985960 N\n0.761906 0.541781 0.514040 N\n0.761906 0.958219 0.014040 N\n0.294188 0.164508 0.532070 N\n0.294188 0.335492 0.032070 N\n0.705812 0.835492 0.467930 N\n0.705812 0.664508 0.967930 N\n0.099276 0.292424 0.536166 Cl\n0.099276 0.207576 0.036166 Cl\n0.900724 0.707576 0.463834 Cl\n0.900724 0.792424 0.963834 Cl\n",
"nsites": 224,
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"elements": [
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"C",
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],
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"volume": 2493.698447994774,
"volume_molar": 6.704197797686638,
"formula_full": "Ta4 Si8 H144 C48 N16 Cl4",
"formula_reduced": "TaSi2H36C12N4Cl",
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"energy": -1218.7082119,
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"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 14
},
{
"id": "mp-623028",
"created_at": "2022-09-04T14:47:59.292764Z",
"structure_string": "Cs4 Nb2 Ag2 S8\n1.0\n0.000000 7.256399 12.590333\n2.998090 0.000000 12.590333\n2.998090 7.256399 0.000000\nCs Nb Ag S\n4 2 2 8\ndirect\n0.821436 0.821436 0.178564 Cs\n0.178564 0.178564 0.821436 Cs\n0.428564 0.428564 0.071436 Cs\n0.071436 0.071436 0.428564 Cs\n0.250000 0.250000 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Ag\n0.743528 0.363190 0.067474 S\n0.424191 0.182526 0.886810 S\n0.886810 0.506472 0.424191 S\n0.182526 0.424191 0.506472 S\n0.067474 0.825809 0.743528 S\n0.363190 0.743528 0.825809 S\n0.506472 0.886810 0.182526 S\n0.825809 0.067474 0.363190 S\n",
"nsites": 16,
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],
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"formula_full": "Cs4 Nb2 Ag2 S8",
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"updated_at": "2021-11-28T01:38:26.109000Z",
"spacegroup": 70
},
{
"id": "mp-755859",
"created_at": "2022-09-04T14:48:03.311474Z",
"structure_string": "Li4 Mn1 Fe3 B4 O12\n1.0\n5.166978 0.000000 0.000000\n2.548255 4.557581 0.000000\n2.109010 1.636719 10.669350\nLi Mn Fe B O\n4 1 3 4 12\ndirect\n0.400849 0.531916 0.835702 Li\n0.103200 0.964819 0.662083 Li\n0.897535 0.034291 0.338433 Li\n0.596255 0.468343 0.165323 Li\n0.721778 0.866294 0.882457 Mn\n0.785703 0.634830 0.615982 Fe\n0.217390 0.361355 0.382032 Fe\n0.283819 0.126849 0.117987 Fe\n0.060351 0.205339 0.869164 B\n0.439856 0.295714 0.628098 B\n0.560029 0.704291 0.370731 B\n0.940734 0.796817 0.132222 B\n0.803437 0.465820 0.837852 O\n0.288423 0.219721 0.914335 O\n0.097398 0.935346 0.850691 O\n0.695439 0.028643 0.657170 O\n0.412332 0.560469 0.646299 O\n0.203635 0.286817 0.586426 O\n0.796151 0.713453 0.411854 O\n0.586543 0.439497 0.353080 O\n0.303610 0.971028 0.341933 O\n0.910425 0.065719 0.148691 O\n0.702435 0.791636 0.089885 O\n0.192672 0.530992 0.161570 O\n",
"nsites": 24,
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],
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"density": 3.208528964951862,
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"volume": 251.2516777130319,
"volume_molar": 6.304470705725137,
"formula_full": "Li4 Mn1 Fe3 B4 O12",
"formula_reduced": "Li4MnFe3(BO3)4",
"formula_anonymous": "AB3C4D4E12",
"energy": -185.23425991,
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"spacegroup": 1
},
{
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}