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{
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"results": [
{
"id": "mp-1044001",
"created_at": "2022-09-04T14:39:21.434036Z",
"structure_string": "La2 Mg2 Fe2 Mo2 O12\n1.0\n5.624527 0.000000 0.000000\n0.000000 5.451969 0.000000\n0.000000 5.313044 7.835549\nLa Mg Fe Mo O\n2 2 2 2 12\ndirect\n0.295443 0.233936 0.753422 La\n0.704557 0.233936 0.253422 La\n0.803960 0.776700 0.750986 Mg\n0.196040 0.776700 0.250986 Mg\n0.749442 0.997706 0.001052 Fe\n0.250558 0.997706 0.501052 Fe\n0.755615 0.498203 0.503217 Mo\n0.244385 0.498203 0.003217 Mo\n0.279651 0.393841 0.248130 O\n0.443935 0.111818 0.067136 O\n0.446936 0.747289 0.437041 O\n0.553064 0.747289 0.937041 O\n0.556065 0.111818 0.567136 O\n0.720349 0.393841 0.748130 O\n0.807580 0.658522 0.249542 O\n0.982886 0.855933 0.432030 O\n0.966021 0.226051 0.057442 O\n0.033979 0.226051 0.557442 O\n0.017114 0.855933 0.932030 O\n0.192420 0.658522 0.749542 O\n",
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"updated_at": "2021-11-28T01:34:39.601000Z",
"spacegroup": 7
},
{
"id": "mp-1194399",
"created_at": "2022-09-04T14:39:21.501116Z",
"structure_string": "Ca6 C6 O18\n1.0\n3.647256 6.251658 0.000000\n-3.647256 6.251658 0.000000\n0.000000 4.055493 8.537092\nCa C O\n6 6 18\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.198851 0.649689 0.000930 Ca\n0.350311 0.801149 0.499070 Ca\n0.801149 0.350311 0.999070 Ca\n0.649689 0.198851 0.500930 Ca\n0.205817 0.417961 0.765100 C\n0.582039 0.794183 0.734900 C\n0.794183 0.582039 0.234900 C\n0.417961 0.205817 0.265100 C\n0.949701 0.050299 0.750000 C\n0.050299 0.949701 0.250000 C\n0.344465 0.457443 0.637335 O\n0.542557 0.655535 0.862665 O\n0.655535 0.542557 0.362665 O\n0.457443 0.344465 0.137335 O\n0.242016 0.364044 0.902694 O\n0.635956 0.757984 0.597306 O\n0.757984 0.635956 0.097306 O\n0.364044 0.242016 0.402694 O\n0.817773 0.092283 0.883276 O\n0.907717 0.182227 0.616724 O\n0.182227 0.907717 0.116724 O\n0.092283 0.817773 0.383276 O\n0.024931 0.432636 0.755304 O\n0.567364 0.975069 0.744696 O\n0.975069 0.567364 0.244696 O\n0.432636 0.024931 0.255304 O\n0.127343 0.872657 0.750000 O\n0.872657 0.127343 0.250000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"C",
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],
"chemical_system": "C-Ca-O",
"density": 2.561392711934534,
"density_atomic": 0.07705837356456476,
"volume": 389.3152504038248,
"volume_molar": 7.8150374598216,
"formula_full": "Ca6 C6 O18",
"formula_reduced": "CaCO3",
"formula_anonymous": "ABC3",
"energy": -236.85097498,
"energy_per_atom": -7.895032499333333,
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"updated_at": "2021-11-28T01:34:35.933000Z",
"spacegroup": 15
},
{
"id": "mp-1245192",
"created_at": "2022-09-04T14:39:21.503484Z",
"structure_string": "Ba50 O50\n1.0\n13.237707 0.308153 -0.495902\n0.325667 14.539695 0.351135\n-0.500078 0.337830 13.621867\nBa O\n50 50\ndirect\n0.511925 0.599785 0.599284 Ba\n0.985675 0.738708 0.378713 Ba\n0.055214 0.989197 0.136679 Ba\n0.102394 0.044973 0.868207 Ba\n0.303545 0.080694 0.084784 Ba\n0.847753 0.966779 0.400884 Ba\n0.828825 0.637796 0.671600 Ba\n0.716421 0.802021 0.168431 Ba\n0.033487 0.523699 0.847499 Ba\n0.057884 0.053837 0.572339 Ba\n0.262435 0.524478 0.068870 Ba\n0.464422 0.915736 0.528701 Ba\n0.224876 0.807115 0.525907 Ba\n0.859514 0.266989 0.275196 Ba\n0.659339 0.414067 0.458177 Ba\n0.431071 0.269557 0.286620 Ba\n0.144957 0.305401 0.063401 Ba\n0.463027 0.707765 0.347983 Ba\n0.150796 0.279987 0.319645 Ba\n0.657690 0.161904 0.435883 Ba\n0.708838 0.432702 0.774551 Ba\n0.676255 0.088964 0.103840 Ba\n0.512255 0.987253 0.292364 Ba\n0.176405 0.562646 0.604909 Ba\n0.889864 0.442444 0.067787 Ba\n0.310907 0.943115 0.752653 Ba\n0.802335 0.905733 0.889293 Ba\n0.217791 0.762442 0.251813 Ba\n0.864245 0.233228 0.625241 Ba\n0.517320 0.982312 0.917255 Ba\n0.402953 0.816795 0.080533 Ba\n0.001953 0.761269 0.028763 Ba\n0.225445 0.019373 0.351058 Ba\n0.419864 0.486424 0.836850 Ba\n0.706713 0.626007 0.941324 Ba\n0.596345 0.203031 0.760636 Ba\n0.713976 0.953840 0.627137 Ba\n0.002560 0.822092 0.678186 Ba\n0.310396 0.156655 0.539709 Ba\n0.230915 0.726271 0.838061 Ba\n0.960712 0.456971 0.479302 Ba\n0.306845 0.498159 0.356267 Ba\n0.895361 0.207391 0.932600 Ba\n0.563773 0.526264 0.197304 Ba\n0.619979 0.324148 0.037830 Ba\n0.514140 0.769216 0.763363 Ba\n0.370568 0.227334 0.886144 Ba\n0.128314 0.305004 0.774822 Ba\n0.714900 0.691476 0.431424 Ba\n0.427444 0.357649 0.591710 Ba\n0.806672 0.771164 0.005944 O\n0.337510 0.851987 0.382742 O\n0.632466 0.986021 0.450182 O\n0.558762 0.760353 0.527252 O\n0.992378 0.357953 0.942022 O\n0.367538 0.230668 0.704448 O\n0.822393 0.824460 0.730290 O\n0.360476 0.652229 0.175429 O\n0.585788 0.135935 0.243264 O\n0.356948 0.505444 0.659500 O\n0.840010 0.551705 0.844448 O\n0.610067 0.271762 0.569439 O\n0.244442 0.925351 0.136753 O\n0.256389 0.983255 0.566920 O\n0.263486 0.405839 0.922287 O\n0.792371 0.243741 0.085602 O\n0.546917 0.353167 0.844961 O\n0.560623 0.150088 0.962150 O\n0.558740 0.955232 0.729970 O\n0.009909 0.883844 0.490040 O\n0.342006 0.041922 0.906167 O\n0.947894 0.996044 0.969138 O\n0.776187 0.252292 0.786973 O\n0.409334 0.812497 0.902657 O\n0.336289 0.768847 0.681607 O\n0.150993 0.139511 0.199701 O\n0.837940 0.331418 0.446348 O\n0.485070 0.543046 0.416782 O\n0.569857 0.599280 0.803986 O\n0.280118 0.389678 0.200342 O\n0.052050 0.433909 0.652793 O\n0.696839 0.526575 0.605644 O\n0.183378 0.178174 0.957751 O\n0.138329 0.881098 0.798807 O\n0.692737 0.484581 0.059215 O\n0.586660 0.366867 0.281673 O\n0.388534 0.097424 0.375719 O\n0.184378 0.649903 0.416526 O\n0.036162 0.159312 0.725178 O\n0.565020 0.924822 0.112736 O\n0.830153 0.080612 0.542629 O\n0.317765 0.329553 0.434708 O\n0.894049 0.620864 0.487670 O\n0.106960 0.620627 0.993081 O\n0.803097 0.817385 0.339611 O\n0.128965 0.153779 0.449610 O\n0.035856 0.817436 0.200525 O\n0.085157 0.664744 0.722461 O\n0.627861 0.677364 0.256070 O\n0.984329 0.370567 0.226864 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ba",
"O"
],
"chemical_system": "Ba-O",
"density": 4.867820644774997,
"density_atomic": 0.03823829572389298,
"volume": 2615.1793145298466,
"volume_molar": 15.748977944739048,
"formula_full": "Ba50 O50",
"formula_reduced": "BaO",
"formula_anonymous": "AB",
"energy": -605.11338228,
"energy_per_atom": -6.0511338228,
"energy_above_hull": null,
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"energy_uncorrected": -570.76338228,
"band_gap": 1.3299000000000003,
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"updated_at": "2021-11-28T01:34:33.391000Z",
"spacegroup": 1
},
{
"id": "mp-29179",
"created_at": "2022-09-04T14:39:21.449427Z",
"structure_string": "Sn8 Cl16\n1.0\n4.342861 0.000000 0.000000\n0.000000 9.962788 0.000000\n0.000000 0.023833 16.313694\nSn Cl\n8 16\ndirect\n0.727995 0.556470 0.612483 Sn\n0.227995 0.443530 0.887517 Sn\n0.272005 0.443530 0.387517 Sn\n0.772005 0.556470 0.112483 Sn\n0.238936 0.056474 0.637556 Sn\n0.738936 0.943526 0.862444 Sn\n0.761064 0.943526 0.362444 Sn\n0.261064 0.056474 0.137556 Sn\n0.250288 0.856323 0.242841 Cl\n0.750288 0.143677 0.257159 Cl\n0.749712 0.143677 0.757159 Cl\n0.249712 0.856323 0.742841 Cl\n0.745546 0.356237 0.507496 Cl\n0.245546 0.643763 0.992504 Cl\n0.254454 0.643763 0.492504 Cl\n0.754454 0.356237 0.007496 Cl\n0.256141 0.418660 0.176559 Cl\n0.756141 0.581340 0.323441 Cl\n0.743859 0.581340 0.823441 Cl\n0.243859 0.418660 0.676559 Cl\n0.751458 0.918934 0.073636 Cl\n0.251458 0.081066 0.426364 Cl\n0.248542 0.081066 0.926364 Cl\n0.748542 0.918934 0.573636 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Sn",
"density": 3.5686580446526364,
"density_atomic": 0.034001815896282005,
"volume": 705.8446546857613,
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"formula_full": "Sn8 Cl16",
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"spacegroup": 14
},
{
"id": "mp-1210553",
"created_at": "2022-09-04T14:39:21.458438Z",
"structure_string": "Lu8 Al2\n1.0\n-5.454843 -5.454843 0.000000\n-5.454843 0.000000 -5.454843\n0.000000 -5.454843 -5.454843\nLu Al\n8 2\ndirect\n0.605602 0.605602 0.605602 Lu\n0.183195 0.605602 0.605602 Lu\n0.605602 0.183195 0.605602 Lu\n0.566805 0.144398 0.144398 Lu\n0.144398 0.144398 0.144398 Lu\n0.605602 0.605602 0.183195 Lu\n0.144398 0.566805 0.144398 Lu\n0.144398 0.144398 0.566805 Lu\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Al\n",
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],
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"density": 7.436127892707702,
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"volume": 324.6211124392041,
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"formula_full": "Lu8 Al2",
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"spacegroup": 227
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{
"id": "mp-1215527",
"created_at": "2022-09-04T14:39:21.472603Z",
"structure_string": "Zn1 Cd1 Te1 Se1\n1.0\n-3.090663 -3.090663 0.000000\n0.000000 3.090663 -3.090663\n3.133950 -3.133950 -6.224613\nZn Cd Te Se\n1 1 1 1\ndirect\n0.369850 0.739700 0.890450 Zn\n0.881705 0.763411 0.354884 Cd\n0.493314 0.986627 0.520059 Te\n0.005131 0.010262 0.984607 Se\n",
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],
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"density": 5.348804983095197,
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"formula_full": "Zn1 Cd1 Te1 Se1",
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"formula_anonymous": "ABCD",
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"spacegroup": 160
},
{
"id": "mp-1224930",
"created_at": "2022-09-04T14:39:21.477651Z",
"structure_string": "Ga1 Fe7 N2\n1.0\n0.000000 3.698218 3.698218\n3.698218 0.000000 3.698218\n3.698218 3.698218 0.000000\nGa Fe N\n1 7 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.250000 0.250000 0.250000 N\n0.750000 0.750000 0.750000 N\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.0988535977868199,
"volume": 101.15969700531521,
"volume_molar": 6.091979346049587,
"formula_full": "Ga1 Fe7 N2",
"formula_reduced": "GaFe7N2",
"formula_anonymous": "AB2C7",
"energy": -80.36741602999999,
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"spacegroup": 225
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{
"id": "mp-1199293",
"created_at": "2022-09-04T14:39:21.482268Z",
"structure_string": "U4 Mn2 As4 O40\n1.0\n7.332776 0.000000 0.000000\n2.156796 9.887848 0.000000\n1.864520 2.930026 12.649919\nU Mn As O\n4 2 4 40\ndirect\n0.774881 0.303375 0.602114 U\n0.225119 0.696625 0.397886 U\n0.786415 0.782124 0.081944 U\n0.213585 0.217876 0.918056 U\n0.557624 0.589901 0.741648 Mn\n0.442376 0.410099 0.258352 Mn\n0.746456 0.130845 0.887379 As\n0.253544 0.869155 0.112621 As\n0.754819 0.627198 0.372903 As\n0.245181 0.372802 0.627097 As\n0.777755 0.954595 0.938543 O\n0.222245 0.045405 0.061457 O\n0.831503 0.164540 0.531841 O\n0.168497 0.835460 0.468159 O\n0.843031 0.643402 0.011729 O\n0.156969 0.356598 0.988271 O\n0.908074 0.205739 0.924120 O\n0.091926 0.794261 0.075880 O\n0.523658 0.210125 0.921382 O\n0.476342 0.789875 0.078618 O\n0.524805 0.701959 0.398670 O\n0.475195 0.298041 0.601330 O\n0.916744 0.708077 0.403149 O\n0.083256 0.291923 0.596851 O\n0.778512 0.463487 0.456089 O\n0.221488 0.536513 0.543911 O\n0.781367 0.151989 0.751330 O\n0.218633 0.848011 0.248670 O\n0.710037 0.457954 0.687612 O\n0.289963 0.542046 0.312388 O\n0.727319 0.912991 0.160266 O\n0.272681 0.087009 0.839734 O\n0.798965 0.621370 0.242411 O\n0.201035 0.378630 0.757589 O\n0.665619 0.672418 0.793841 O\n0.334381 0.327582 0.206159 O\n0.449271 0.694394 0.648167 O\n0.550729 0.305606 0.351833 O\n0.954462 0.711071 0.657096 O\n0.045538 0.288929 0.342904 O\n0.035313 0.651506 0.735169 O\n0.964687 0.348494 0.264831 O\n0.412933 0.521962 0.829712 O\n0.587067 0.478038 0.170288 O\n0.145771 0.923618 0.712400 O\n0.854229 0.076382 0.287600 O\n0.172306 0.844016 0.804431 O\n0.827694 0.155984 0.195569 O\n0.724328 0.012619 0.337556 O\n0.275672 0.987381 0.662444 O\n",
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],
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"volume": 917.1871145661722,
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"formula_full": "U4 Mn2 As4 O40",
"formula_reduced": "U2Mn(AsO10)2",
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},
{
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