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{
"id": "mp-1195203",
"created_at": "2022-09-04T14:40:25.870010Z",
"structure_string": "Mn8 B16 H112 N16\n1.0\n8.828378 0.000000 0.000000\n0.000000 9.453076 0.000000\n0.000000 0.000000 18.033289\nMn B H N\n8 16 112 16\ndirect\n0.526639 0.637108 0.876674 Mn\n0.973361 0.362892 0.376674 Mn\n0.026639 0.862892 0.123326 Mn\n0.473361 0.137108 0.623326 Mn\n0.473361 0.362892 0.123326 Mn\n0.026639 0.637108 0.623326 Mn\n0.973361 0.137108 0.876674 Mn\n0.526639 0.862892 0.376674 Mn\n0.772794 0.577283 0.864512 B\n0.727206 0.422717 0.364512 B\n0.272794 0.922717 0.135488 B\n0.227206 0.077283 0.635488 B\n0.227206 0.422717 0.135488 B\n0.272794 0.577283 0.635488 B\n0.727206 0.077283 0.864512 B\n0.772794 0.922717 0.364512 B\n0.325602 0.474499 0.891709 B\n0.174398 0.525501 0.391709 B\n0.825602 0.025501 0.108291 B\n0.674398 0.974499 0.608291 B\n0.674398 0.525501 0.108291 B\n0.825602 0.474499 0.608291 B\n0.174398 0.974499 0.891709 B\n0.325602 0.025501 0.391709 B\n0.421970 0.851680 0.966606 H\n0.078030 0.148320 0.466606 H\n0.921970 0.648320 0.033394 H\n0.578030 0.351680 0.533394 H\n0.578030 0.148320 0.033394 H\n0.921970 0.851680 0.533394 H\n0.078030 0.351680 0.966606 H\n0.421970 0.648320 0.466606 H\n0.608320 0.858063 0.968870 H\n0.891680 0.141937 0.468870 H\n0.108320 0.641937 0.031130 H\n0.391680 0.358063 0.531130 H\n0.391680 0.141937 0.031130 H\n0.108320 0.858063 0.531130 H\n0.891680 0.358063 0.968870 H\n0.608320 0.641937 0.468870 H\n0.518516 0.741119 0.019736 H\n0.981484 0.258881 0.519736 H\n0.018516 0.758881 0.980264 H\n0.481484 0.241119 0.480264 H\n0.481484 0.258881 0.980264 H\n0.018516 0.741119 0.480264 H\n0.981484 0.241119 0.019736 H\n0.518516 0.758881 0.519736 H\n0.365042 0.836252 0.802459 H\n0.134958 0.163748 0.302459 H\n0.865042 0.663748 0.197541 H\n0.634958 0.336252 0.697541 H\n0.634958 0.163748 0.197541 H\n0.865042 0.836252 0.697541 H\n0.134958 0.336252 0.802459 H\n0.365042 0.663748 0.302459 H\n0.447054 0.737177 0.738691 H\n0.052946 0.262823 0.238691 H\n0.947054 0.762823 0.261309 H\n0.552946 0.237177 0.761309 H\n0.552946 0.262823 0.261309 H\n0.947054 0.737177 0.761309 H\n0.052946 0.237177 0.738691 H\n0.447054 0.762823 0.238691 H\n0.543643 0.862980 0.781255 H\n0.956357 0.137020 0.281255 H\n0.043643 0.637020 0.218745 H\n0.456357 0.362980 0.718745 H\n0.456357 0.137020 0.218745 H\n0.043643 0.862980 0.718745 H\n0.956357 0.362980 0.781255 H\n0.543643 0.637020 0.281255 H\n0.755830 0.707205 0.867312 H\n0.744170 0.292795 0.367312 H\n0.255830 0.792795 0.132688 H\n0.244170 0.207205 0.632688 H\n0.244170 0.292795 0.132688 H\n0.255830 0.707205 0.632688 H\n0.744170 0.207205 0.867312 H\n0.755830 0.792795 0.367312 H\n0.901798 0.551128 0.846733 H\n0.598202 0.448872 0.346733 H\n0.401798 0.948872 0.153267 H\n0.098202 0.051128 0.653267 H\n0.098202 0.448872 0.153267 H\n0.401798 0.551128 0.653267 H\n0.598202 0.051128 0.846733 H\n0.901798 0.948872 0.346733 H\n0.739225 0.526498 0.925360 H\n0.760775 0.473502 0.425360 H\n0.239225 0.973502 0.074640 H\n0.260775 0.026498 0.574640 H\n0.260775 0.473502 0.074640 H\n0.239225 0.526498 0.574640 H\n0.760775 0.026498 0.925360 H\n0.739225 0.973502 0.425360 H\n0.684561 0.528750 0.816778 H\n0.815439 0.471250 0.316778 H\n0.184561 0.971250 0.183222 H\n0.315439 0.028750 0.683222 H\n0.315439 0.471250 0.183222 H\n0.184561 0.528750 0.683222 H\n0.815439 0.028750 0.816778 H\n0.684561 0.971250 0.316778 H\n0.378144 0.488399 0.828044 H\n0.121856 0.511601 0.328044 H\n0.878144 0.011601 0.171956 H\n0.621856 0.988399 0.671956 H\n0.621856 0.511601 0.171956 H\n0.878144 0.488399 0.671956 H\n0.121856 0.988399 0.828044 H\n0.378144 0.011601 0.328044 H\n0.214856 0.549712 0.899786 H\n0.285144 0.450288 0.399786 H\n0.714856 0.950288 0.100214 H\n0.785144 0.049712 0.600214 H\n0.785144 0.450288 0.100214 H\n0.714856 0.549712 0.600214 H\n0.285144 0.049712 0.899786 H\n0.214856 0.950288 0.399786 H\n0.300019 0.349642 0.901855 H\n0.199981 0.650358 0.401855 H\n0.800019 0.150358 0.098145 H\n0.699981 0.849642 0.598145 H\n0.699981 0.650358 0.098145 H\n0.800019 0.349642 0.598145 H\n0.199981 0.849642 0.901855 H\n0.300019 0.150358 0.401855 H\n0.423478 0.504655 0.939452 H\n0.076522 0.495345 0.439452 H\n0.923478 0.995345 0.060548 H\n0.576522 0.004655 0.560548 H\n0.576522 0.495345 0.060548 H\n0.923478 0.504655 0.560548 H\n0.076522 0.004655 0.939452 H\n0.423478 0.995345 0.439452 H\n0.517989 0.790329 0.969051 N\n0.982011 0.209671 0.469051 N\n0.017989 0.709671 0.030949 N\n0.482011 0.290329 0.530949 N\n0.482011 0.209671 0.030949 N\n0.017989 0.790329 0.530949 N\n0.982011 0.290329 0.969051 N\n0.517989 0.709671 0.469051 N\n0.464011 0.785411 0.788918 N\n0.035989 0.214589 0.288918 N\n0.964011 0.714589 0.211082 N\n0.535989 0.285411 0.711082 N\n0.535989 0.214589 0.211082 N\n0.964011 0.785411 0.711082 N\n0.035989 0.285411 0.788918 N\n0.464011 0.714589 0.288918 N\n",
"nsites": 152,
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"elements": [
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"density": 1.0476216408584704,
"density_atomic": 0.10099841908425276,
"volume": 1504.974051853245,
"volume_molar": 5.962608934478802,
"formula_full": "Mn8 B16 H112 N16",
"formula_reduced": "MnB2(H7N)2",
"formula_anonymous": "AB2C2D14",
"energy": -728.13356385,
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"updated_at": "2021-11-28T01:34:59.620000Z",
"spacegroup": 61
},
{
"id": "mp-1235522",
"created_at": "2022-09-04T14:40:25.864642Z",
"structure_string": "Ba3 Li1 Ti3 O8\n1.0\n5.919346 -0.034495 0.570426\n-2.989359 5.108974 -0.570955\n0.635243 -0.368454 7.637333\nBa Li Ti O\n3 1 3 8\ndirect\n0.991367 0.008296 0.029199 Ba\n0.362774 0.636672 0.704443 Ba\n0.615815 0.383766 0.282069 Ba\n0.842084 0.158133 0.445772 Li\n0.061287 0.938155 0.589225 Ti\n0.316505 0.683264 0.157616 Ti\n0.681373 0.318162 0.846849 Ti\n0.981747 0.519301 0.986388 O\n0.110746 0.412703 0.297268 O\n0.480114 0.018049 0.986180 O\n0.587334 0.890187 0.296981 O\n0.392775 0.133889 0.658095 O\n0.488461 0.511696 0.984024 O\n0.865982 0.606631 0.658043 O\n0.881356 0.117905 0.679733 O\n",
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"formula_full": "Ba3 Li1 Ti3 O8",
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"spacegroup": 8
},
{
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"created_at": "2022-09-04T14:40:25.861897Z",
"structure_string": "Eu2 P2 Pd2\n1.0\n2.079064 -3.601045 0.000000\n2.079064 3.601045 0.000000\n0.000000 0.000000 8.395235\nEu P Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
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"formula_full": "Eu2 P2 Pd2",
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{
"id": "mp-5274",
"created_at": "2022-09-04T14:40:25.860345Z",
"structure_string": "Th1 Ti2 O6\n1.0\n1.923423 4.981861 0.000000\n-1.923423 4.981861 0.000000\n0.000000 3.472061 6.186407\nTh Ti O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Th\n0.176702 0.176702 0.392642 Ti\n0.823298 0.823298 0.607358 Ti\n0.721803 0.721803 0.404331 O\n0.278197 0.278197 0.595669 O\n0.345736 0.345736 0.108908 O\n0.975030 0.975030 0.689753 O\n0.024970 0.024970 0.310247 O\n0.654264 0.654264 0.891092 O\n",
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"formula_full": "Th1 Ti2 O6",
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{
"id": "mp-1245364",
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"structure_string": "Zr20 Si12 N36\n1.0\n7.411173 -0.057385 0.000000\n-7.983626 7.446639 0.000000\n0.000000 0.000000 14.594689\nZr Si N\n20 12 36\ndirect\n0.000000 0.498645 0.827720 Zr\n0.000000 0.501355 0.172280 Zr\n0.000000 0.001355 0.327720 Zr\n0.000000 0.998645 0.672280 Zr\n0.383823 0.953731 0.868103 Zr\n0.383823 0.430092 0.131897 Zr\n0.383823 0.930092 0.368103 Zr\n0.383823 0.453731 0.631897 Zr\n0.616177 0.046269 0.131897 Zr\n0.616177 0.569908 0.868103 Zr\n0.616177 0.069908 0.631897 Zr\n0.616177 0.546269 0.368103 Zr\n0.000000 0.498808 0.596552 Zr\n0.000000 0.501192 0.403448 Zr\n0.000000 0.001192 0.096552 Zr\n0.000000 0.998808 0.903448 Zr\n0.614214 0.307107 0.000000 Zr\n0.614214 0.807107 0.500000 Zr\n0.385786 0.692893 0.000000 Zr\n0.385786 0.192893 0.500000 Zr\n0.000000 0.758585 0.015023 Si\n0.000000 0.241415 0.984977 Si\n0.000000 0.741415 0.515023 Si\n0.000000 0.258585 0.484977 Si\n0.000000 0.238493 0.781798 Si\n0.000000 0.761507 0.218202 Si\n0.000000 0.261507 0.281798 Si\n0.000000 0.738493 0.718202 Si\n0.500000 0.781371 0.750000 Si\n0.500000 0.718629 0.250000 Si\n0.500000 0.218629 0.250000 Si\n0.500000 0.281371 0.750000 Si\n0.000000 0.346811 0.696582 N\n0.000000 0.653189 0.303418 N\n0.000000 0.153189 0.196582 N\n0.000000 0.846811 0.803418 N\n0.000000 0.310211 0.882878 N\n0.000000 0.689789 0.117122 N\n0.000000 0.189789 0.382878 N\n0.000000 0.810211 0.617122 N\n0.742568 0.511301 0.732037 N\n0.742568 0.231269 0.267963 N\n0.742568 0.731269 0.232037 N\n0.742568 0.011301 0.767963 N\n0.257432 0.488699 0.267963 N\n0.257432 0.768731 0.732037 N\n0.257432 0.268731 0.767963 N\n0.257432 0.988699 0.232037 N\n0.548896 0.226244 0.849100 N\n0.548896 0.322653 0.150900 N\n0.548896 0.822653 0.349100 N\n0.548896 0.726244 0.650900 N\n0.451104 0.773756 0.150900 N\n0.451104 0.677347 0.849100 N\n0.451104 0.177347 0.650900 N\n0.451104 0.273756 0.349100 N\n0.265202 0.995790 0.000605 N\n0.265202 0.269411 0.999395 N\n0.265202 0.769411 0.500605 N\n0.265202 0.495790 0.499395 N\n0.734798 0.004210 0.999395 N\n0.734798 0.730589 0.000605 N\n0.734798 0.230589 0.499395 N\n0.734798 0.504210 0.500605 N\n0.000000 0.642487 0.933339 N\n0.000000 0.357513 0.066661 N\n0.000000 0.857513 0.433339 N\n0.000000 0.142487 0.566661 N\n",
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"formula_full": "Zr20 Si12 N36",
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{
"id": "mp-1094610",
"created_at": "2022-09-04T14:40:25.857976Z",
"structure_string": "Mg4 Ga2\n1.0\n1.558917 -2.700123 0.000000\n1.558917 2.700123 0.000000\n0.000000 0.000000 14.828891\nMg Ga\n4 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.177573 Mg\n0.666667 0.333333 0.500000 Mg\n0.666667 0.333333 0.822426 Mg\n0.000000 0.000000 0.337470 Ga\n0.000000 0.000000 0.662530 Ga\n",
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"formula_full": "Mg4 Ga2",
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"energy": -12.78545655,
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{
"id": "mp-1187728",
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"structure_string": "V2 I2\n1.0\n2.090576 -3.620983 0.000000\n2.090576 3.620983 0.000000\n0.000000 0.000000 8.460864\nV I\n2 2\ndirect\n0.666667 0.333333 0.852434 V\n0.333333 0.666667 0.352434 V\n0.666667 0.333333 0.522565 I\n0.333333 0.666667 0.022565 I\n",
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{
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{
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{
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}