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{
"id": "mp-1179910",
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"structure_string": "Pr4 Se8 N4 O52\n1.0\n5.884590 0.000000 0.000000\n0.000000 10.171388 0.000000\n0.000000 0.000000 18.443188\nPr Se N O\n4 8 4 52\ndirect\n0.250000 0.250000 0.952384 Pr\n0.750000 0.750000 0.547616 Pr\n0.750000 0.750000 0.047616 Pr\n0.250000 0.250000 0.452384 Pr\n0.258265 0.985924 0.112740 Se\n0.241735 0.514076 0.112740 Se\n0.758265 0.014076 0.387260 Se\n0.741735 0.485924 0.387260 Se\n0.741735 0.014076 0.887260 Se\n0.758265 0.485924 0.887260 Se\n0.241735 0.985924 0.612740 Se\n0.258265 0.514076 0.612740 Se\n0.750000 0.250000 0.704929 N\n0.250000 0.750000 0.795071 N\n0.250000 0.750000 0.295071 N\n0.750000 0.250000 0.204929 N\n0.283489 0.459994 0.696882 O\n0.216511 0.040006 0.696882 O\n0.783489 0.540006 0.803118 O\n0.716511 0.959994 0.803118 O\n0.716511 0.540006 0.303118 O\n0.783489 0.959994 0.303118 O\n0.216511 0.459994 0.196882 O\n0.283489 0.040006 0.196882 O\n0.560130 0.366566 0.892533 O\n0.939870 0.133434 0.892533 O\n0.060130 0.633434 0.607467 O\n0.439870 0.866566 0.607467 O\n0.439870 0.633434 0.107467 O\n0.060130 0.866566 0.107467 O\n0.939870 0.366566 0.392533 O\n0.560130 0.133434 0.392533 O\n0.848254 0.347765 0.707218 O\n0.651746 0.152235 0.707218 O\n0.348254 0.652235 0.792782 O\n0.151746 0.847765 0.792782 O\n0.151746 0.652235 0.292782 O\n0.348254 0.847765 0.292782 O\n0.651746 0.347765 0.207218 O\n0.848254 0.152235 0.207218 O\n0.182598 0.393188 0.556171 O\n0.317402 0.106812 0.556171 O\n0.682598 0.606812 0.943829 O\n0.817402 0.893188 0.943829 O\n0.817402 0.606812 0.443829 O\n0.682598 0.893188 0.443829 O\n0.317402 0.393188 0.056171 O\n0.182598 0.106812 0.056171 O\n0.250000 0.250000 0.817559 O\n0.750000 0.750000 0.682441 O\n0.750000 0.750000 0.182441 O\n0.250000 0.250000 0.317559 O\n0.009911 0.426038 0.915122 O\n0.490089 0.073962 0.915122 O\n0.509911 0.573962 0.584878 O\n0.990089 0.926038 0.584878 O\n0.990089 0.573962 0.084878 O\n0.509911 0.926038 0.084878 O\n0.490089 0.426038 0.415122 O\n0.009911 0.073962 0.415122 O\n0.823076 0.293593 0.041420 O\n0.676924 0.206407 0.041420 O\n0.323076 0.706407 0.458580 O\n0.176924 0.793593 0.458580 O\n0.176924 0.706407 0.958580 O\n0.323076 0.793593 0.958580 O\n0.676924 0.293593 0.541420 O\n0.823076 0.206407 0.541420 O\n",
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"elements": [
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"volume_molar": 9.776297604799328,
"formula_full": "Pr4 Se8 N4 O52",
"formula_reduced": "PrSe2NO13",
"formula_anonymous": "ABC2D13",
"energy": -388.64791871,
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"band_gap": 0.6553,
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"updated_at": "2021-11-28T01:36:03.463000Z",
"spacegroup": 56
},
{
"id": "mp-1219875",
"created_at": "2022-09-04T14:41:57.752891Z",
"structure_string": "Pr9 Se6 N3 O3\n1.0\n0.000000 4.100771 0.000000\n-0.005079 0.000000 9.774302\n12.338934 2.050385 -1.275704\nPr Se N O\n9 6 3 3\ndirect\n0.088681 0.644950 0.822638 Pr\n0.909464 0.354205 0.181071 Pr\n0.188494 0.011831 0.623012 Pr\n0.811541 0.988545 0.376917 Pr\n0.280825 0.668304 0.438350 Pr\n0.718680 0.332126 0.562640 Pr\n0.000201 0.992091 0.999598 Pr\n0.463309 0.677111 0.073382 Pr\n0.537473 0.320069 0.925054 Pr\n0.132243 0.329568 0.735515 Se\n0.867102 0.664721 0.265796 Se\n0.308769 0.334410 0.382462 Se\n0.690724 0.666918 0.618551 Se\n0.412860 0.045134 0.174279 Se\n0.588161 0.972469 0.823679 Se\n0.277566 0.898118 0.444868 N\n0.723153 0.102666 0.553695 N\n0.001089 0.755542 0.997821 N\n0.446743 0.432316 0.106514 O\n0.553279 0.556485 0.893442 O\n0.999643 0.252422 0.000715 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 6.151151989465663,
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"volume": 494.5447317398808,
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"formula_full": "Pr9 Se6 N3 O3",
"formula_reduced": "Pr3Se2NO",
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"updated_at": "2021-11-28T01:35:37.834000Z",
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},
{
"id": "mp-560263",
"created_at": "2022-09-04T14:43:56.652081Z",
"structure_string": "Pr8 Se6 O20 F12\n1.0\n3.599913 11.318250 0.000000\n-3.599913 11.318250 0.000000\n0.000000 1.335760 8.334360\nPr Se O F\n8 6 20 12\ndirect\n0.855551 0.719061 0.669601 Pr\n0.543772 0.714483 0.469356 Pr\n0.456228 0.285517 0.530644 Pr\n0.719061 0.855551 0.169601 Pr\n0.285517 0.456228 0.030644 Pr\n0.144449 0.280939 0.330399 Pr\n0.280939 0.144449 0.830399 Pr\n0.714483 0.543772 0.969356 Pr\n0.984117 0.830107 0.366387 Se\n0.389619 0.610381 0.750000 Se\n0.169893 0.015883 0.133613 Se\n0.830107 0.984117 0.866387 Se\n0.015883 0.169893 0.633613 Se\n0.610381 0.389619 0.250000 Se\n0.582084 0.540446 0.756373 O\n0.749054 0.290289 0.080198 O\n0.039485 0.249903 0.099669 O\n0.417916 0.459554 0.243627 O\n0.107451 0.637226 0.508450 O\n0.892549 0.362774 0.491550 O\n0.637226 0.107451 0.008450 O\n0.750097 0.960515 0.400331 O\n0.250946 0.709711 0.919802 O\n0.743200 0.024104 0.690850 O\n0.256800 0.975896 0.309150 O\n0.362774 0.892549 0.991550 O\n0.024104 0.743200 0.190850 O\n0.540446 0.582084 0.256373 O\n0.709711 0.250946 0.419802 O\n0.459554 0.417916 0.743627 O\n0.290289 0.749054 0.580198 O\n0.960515 0.750097 0.900331 O\n0.975896 0.256800 0.809150 O\n0.249903 0.039485 0.599669 O\n0.518762 0.034960 0.632757 F\n0.645888 0.711800 0.702021 F\n0.354112 0.288200 0.297979 F\n0.643838 0.848256 0.919714 F\n0.848256 0.643838 0.419714 F\n0.965040 0.481238 0.867243 F\n0.711800 0.645888 0.202021 F\n0.356162 0.151744 0.080286 F\n0.481238 0.965040 0.367243 F\n0.034960 0.518762 0.132757 F\n0.288200 0.354112 0.797979 F\n0.151744 0.356162 0.580286 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "F-O-Pr-Se",
"density": 5.254240657722316,
"density_atomic": 0.0677305017040353,
"volume": 679.1622510196079,
"volume_molar": 8.891327553301158,
"formula_full": "Pr8 Se6 O20 F12",
"formula_reduced": "Pr4Se3(O5F3)2",
"formula_anonymous": "A3B4C6D10",
"energy": -318.23974525,
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"updated_at": "2021-11-28T01:36:14.139000Z",
"spacegroup": 15
},
{
"id": "mp-710062",
"created_at": "2022-09-04T14:45:22.362515Z",
"structure_string": "Pr8 Se6 O20 F12\n1.0\n3.599913 11.318250 0.000000\n-3.599913 11.318250 0.000000\n0.000000 1.335760 8.334360\nPr Se O F\n8 6 20 12\ndirect\n0.151415 0.274030 0.330638 Pr\n0.451210 0.290279 0.534891 Pr\n0.548789 0.711427 0.464878 Pr\n0.282870 0.146662 0.831750 Pr\n0.708695 0.546542 0.967588 Pr\n0.848355 0.724786 0.670875 Pr\n0.723663 0.849152 0.167259 Pr\n0.283780 0.455151 0.026645 Pr\n0.017513 0.169898 0.638736 Se\n0.614965 0.384032 0.254022 Se\n0.824339 0.988380 0.863127 Se\n0.165688 0.017783 0.138461 Se\n0.982828 0.828813 0.371772 Se\n0.392626 0.610775 0.752963 Se\n0.419002 0.455466 0.240467 O\n0.245633 0.712720 0.916660 O\n0.961414 0.753107 0.902238 O\n0.586057 0.538245 0.751237 O\n0.887519 0.368562 0.494966 O\n0.113402 0.631417 0.511566 O\n0.357353 0.898504 0.994761 O\n0.247948 0.045175 0.598895 O\n0.754892 0.285996 0.076372 O\n0.255867 0.980872 0.307996 O\n0.736744 0.031142 0.691901 O\n0.634056 0.109038 0.013941 O\n0.978282 0.257777 0.804575 O\n0.459935 0.413439 0.745677 O\n0.292789 0.745236 0.575500 O\n0.546861 0.575218 0.254842 O\n0.710599 0.249768 0.414018 O\n0.038765 0.254370 0.101236 O\n0.022230 0.742353 0.196109 O\n0.754052 0.955142 0.396664 O\n0.488532 0.959012 0.367014 F\n0.351981 0.293945 0.296259 F\n0.640827 0.715441 0.706539 F\n0.350369 0.154196 0.079218 F\n0.151274 0.352318 0.581824 F\n0.041413 0.515509 0.132068 F\n0.293416 0.352808 0.797873 F\n0.644307 0.844059 0.917904 F\n0.517050 0.034367 0.638301 F\n0.970964 0.478844 0.865680 F\n0.715007 0.639962 0.199962 F\n0.846003 0.649343 0.416658 F\n",
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"volume": 679.1622510196079,
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"formula_full": "Pr8 Se6 O20 F12",
"formula_reduced": "Pr4Se3(O5F3)2",
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"energy": -317.2638479,
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{
"id": "mp-863751",
"created_at": "2022-09-04T14:40:35.633461Z",
"structure_string": "Pr6 Si2 Ag2 S14\n1.0\n5.188600 -8.986918 0.000000\n5.188600 8.986918 0.000000\n0.000000 0.000000 5.809168\nPr Si Ag S\n6 2 2 14\ndirect\n0.125447 0.359993 0.246764 Pr\n0.874553 0.640007 0.746764 Pr\n0.640007 0.765454 0.246764 Pr\n0.234546 0.874553 0.246764 Pr\n0.765454 0.125447 0.746764 Pr\n0.359993 0.234546 0.746764 Pr\n0.333333 0.666667 0.660922 Si\n0.666667 0.333333 0.160922 Si\n0.000000 0.000000 0.309972 Ag\n0.000000 0.000000 0.809972 Ag\n0.333333 0.666667 0.025628 S\n0.666667 0.333333 0.525628 S\n0.410034 0.525959 0.517016 S\n0.589966 0.474041 0.017016 S\n0.474041 0.884076 0.517016 S\n0.115924 0.589966 0.517016 S\n0.884076 0.410034 0.017016 S\n0.525959 0.115924 0.017016 S\n0.092583 0.268157 0.762734 S\n0.907417 0.731843 0.262734 S\n0.731843 0.824426 0.762734 S\n0.175574 0.907417 0.762734 S\n0.824426 0.092583 0.262734 S\n0.268157 0.175574 0.262734 S\n",
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"elements": [
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],
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"formula_full": "Pr6 Si2 Ag2 S14",
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{
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"created_at": "2022-09-04T14:40:34.832813Z",
"structure_string": "Pr6 Si2 Ag2 Se14\n1.0\n5.416506 -9.381664 0.000000\n5.416506 9.381664 0.000000\n0.000000 0.000000 6.096088\nPr Si Ag Se\n6 2 2 14\ndirect\n0.125417 0.357284 0.739926 Pr\n0.768133 0.125417 0.239926 Pr\n0.357284 0.231867 0.239926 Pr\n0.642716 0.768133 0.739926 Pr\n0.231867 0.874583 0.739926 Pr\n0.874583 0.642716 0.239926 Pr\n0.333333 0.666667 0.329139 Si\n0.666667 0.333333 0.829139 Si\n0.000000 0.000000 0.195650 Ag\n0.000000 0.000000 0.695650 Ag\n0.522410 0.109964 0.979279 Se\n0.477590 0.890036 0.479279 Se\n0.109964 0.587554 0.479279 Se\n0.587554 0.477590 0.979279 Se\n0.094089 0.269778 0.225138 Se\n0.824312 0.094089 0.725138 Se\n0.412446 0.522410 0.479279 Se\n0.890036 0.412446 0.979279 Se\n0.333333 0.666667 0.956042 Se\n0.666667 0.333333 0.456042 Se\n0.905911 0.730222 0.725138 Se\n0.175688 0.905911 0.225138 Se\n0.730222 0.824312 0.225138 Se\n0.269778 0.175688 0.725138 Se\n",
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],
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"formula_full": "Pr6 Si2 Ag2 Se14",
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{
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{
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{
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{
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{
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]
}