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{
"id": "mp-1219878",
"created_at": "2022-09-04T14:46:42.250152Z",
"structure_string": "Pr2 Mn4 Co13\n1.0\n4.249113 2.453227 4.140692\n-4.249113 2.453227 4.140692\n0.000000 -4.906453 4.140692\nPr Mn Co\n2 4 13\ndirect\n0.659079 0.659079 0.659079 Pr\n0.342347 0.342347 0.342347 Pr\n0.995660 0.995660 0.506922 Mn\n0.995660 0.506922 0.995660 Mn\n0.506922 0.995660 0.995660 Mn\n0.094048 0.094048 0.094048 Mn\n0.284277 0.715231 0.999830 Co\n0.715231 0.999830 0.284277 Co\n0.999830 0.284277 0.715231 Co\n0.284277 0.999830 0.715231 Co\n0.999830 0.715231 0.284277 Co\n0.715231 0.284277 0.999830 Co\n0.342378 0.342378 0.842754 Co\n0.342378 0.842754 0.342378 Co\n0.842754 0.342378 0.342378 Co\n0.657928 0.657928 0.160995 Co\n0.657928 0.160995 0.657928 Co\n0.160995 0.657928 0.657928 Co\n0.903249 0.903249 0.903249 Co\n",
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"volume": 258.9763676635531,
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"formula_full": "Pr2 Mn4 Co13",
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{
"id": "mp-1212912",
"created_at": "2022-09-04T14:46:41.890122Z",
"structure_string": "Dy10 Ni4 Bi2\n1.0\n-3.831167 3.831167 6.793536\n3.831167 -3.831167 6.793536\n3.831167 3.831167 -6.793536\nDy Ni Bi\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.790542 0.290542 0.813974 Dy\n0.209458 0.709458 0.186026 Dy\n0.476567 0.976567 0.186026 Dy\n0.290542 0.476567 0.500000 Dy\n0.023433 0.209458 0.500000 Dy\n0.523433 0.023433 0.813974 Dy\n0.709458 0.523433 0.500000 Dy\n0.976567 0.790542 0.500000 Dy\n0.130954 0.630954 0.761908 Ni\n0.869046 0.369046 0.238092 Ni\n0.630954 0.869046 0.500000 Ni\n0.369046 0.130954 0.500000 Ni\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Bi-Dy-Ni",
"density": 9.482746469331968,
"density_atomic": 0.04011455175770794,
"volume": 398.8577535812955,
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"formula_full": "Dy10 Ni4 Bi2",
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"updated_at": "2021-11-28T01:37:47.264000Z",
"spacegroup": 140
},
{
"id": "mp-1205336",
"created_at": "2022-09-04T14:46:55.862530Z",
"structure_string": "Ba4 Mn4 O12\n1.0\n0.000000 0.000000 -4.932068\n-5.027040 -2.902377 0.000000\n-5.026122 8.705536 -0.000001\nBa Mn O\n4 4 12\ndirect\n0.267800 0.000003 0.333326 Ba\n0.267799 0.500003 0.833326 Ba\n0.767802 0.499997 0.166675 Ba\n0.767800 0.999997 0.666673 Ba\n0.533593 0.499999 0.500001 Mn\n0.033597 0.000002 0.999998 Mn\n0.533574 0.999999 0.000003 Mn\n0.033580 0.500002 0.499997 Mn\n0.284202 0.499997 0.351462 O\n0.284210 0.999997 0.851461 O\n0.284208 0.777211 0.074277 O\n0.284203 0.277208 0.574279 O\n0.284210 0.222787 0.074278 O\n0.284205 0.722790 0.574280 O\n0.784200 0.000003 0.148539 O\n0.784207 0.500003 0.648539 O\n0.784207 0.722789 0.425723 O\n0.784200 0.222793 0.925721 O\n0.784209 0.277213 0.425722 O\n0.784202 0.777209 0.925719 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ba-Mn-O",
"density": 5.545244709364895,
"density_atomic": 0.06949511607566324,
"volume": 287.7900078363043,
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"formula_full": "Ba4 Mn4 O12",
"formula_reduced": "BaMnO3",
"formula_anonymous": "ABC3",
"energy": -153.34586298,
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"band_gap": 1.8948,
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"total_magnetization": 3e-07,
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"updated_at": "2021-11-28T01:37:47.264000Z",
"spacegroup": 186
},
{
"id": "mp-558443",
"created_at": "2022-09-04T14:47:02.138741Z",
"structure_string": "Na8 U2 Mo8 O32\n1.0\n-5.727722 5.727722 6.031446\n5.727722 -5.727722 6.031446\n5.727722 5.727722 -6.031446\nNa U Mo O\n8 2 8 32\ndirect\n0.057404 0.164668 0.661141 Na\n0.503528 0.396264 0.338859 Na\n0.246472 0.853736 0.161141 Na\n0.835332 0.496472 0.892736 Na\n0.146264 0.307404 0.392736 Na\n0.603736 0.942596 0.107264 Na\n0.914668 0.753528 0.607264 Na\n0.692596 0.085332 0.838859 Na\n0.500000 0.500000 0.000000 U\n0.250000 0.750000 0.500000 U\n0.155078 0.424723 0.089887 Mo\n0.815191 0.405078 0.230355 Mo\n0.174723 0.584836 0.769645 Mo\n0.415164 0.184809 0.589887 Mo\n0.575277 0.665164 0.730355 Mo\n0.934809 0.844922 0.269645 Mo\n0.334836 0.065191 0.910113 Mo\n0.594922 0.825277 0.410113 Mo\n0.727621 0.192226 0.120094 O\n0.455894 0.283244 0.051637 O\n0.231607 0.404258 0.948363 O\n0.677868 0.642473 0.620094 O\n0.226643 0.638137 0.240052 O\n0.736592 0.476643 0.088506 O\n0.672381 0.868039 0.888636 O\n0.398085 0.986592 0.759948 O\n0.072132 0.607527 0.879906 O\n0.022379 0.057774 0.379906 O\n0.807774 0.927868 0.535395 O\n0.077619 0.381961 0.611364 O\n0.392473 0.272379 0.464605 O\n0.523357 0.611863 0.259948 O\n0.131961 0.020597 0.804342 O\n0.618039 0.229403 0.695658 O\n0.357527 0.977621 0.035395 O\n0.154258 0.705894 0.672650 O\n0.979403 0.783745 0.111364 O\n0.533745 0.922381 0.304342 O\n0.013408 0.773357 0.411494 O\n0.388137 0.648085 0.911494 O\n0.361863 0.601915 0.588506 O\n0.518393 0.845742 0.551637 O\n0.595742 0.544106 0.827350 O\n0.216255 0.327619 0.195658 O\n0.351915 0.263408 0.740052 O\n0.770597 0.466255 0.388636 O\n0.033244 0.481607 0.327350 O\n0.942226 0.322132 0.964605 O\n0.294106 0.966756 0.448363 O\n0.716756 0.768393 0.172650 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
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"U",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-U",
"density": 4.069006499014638,
"density_atomic": 0.06317201171045526,
"volume": 791.4897538671349,
"volume_molar": 9.532925415771281,
"formula_full": "Na8 U2 Mo8 O32",
"formula_reduced": "Na4U(MoO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -393.34184125,
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"updated_at": "2021-11-28T01:37:47.266000Z",
"spacegroup": 88
},
{
"id": "mp-1186534",
"created_at": "2022-09-04T14:47:02.035553Z",
"structure_string": "Pm1 As3\n1.0\n4.428592 0.000000 0.000000\n0.000000 4.428592 0.000000\n0.000000 0.000000 4.428592\nPm As\n1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.000000 0.500000 0.500000 As\n0.500000 0.000000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "As-Pm",
"density": 7.069320144397075,
"density_atomic": 0.04605353565485394,
"volume": 86.85543776655526,
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"formula_full": "Pm1 As3",
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"updated_at": "2021-11-28T01:37:47.267000Z",
"spacegroup": 221
},
{
"id": "mp-1047929",
"created_at": "2022-09-04T14:46:42.360911Z",
"structure_string": "Ba4 Ca4 Mo4 F28\n1.0\n10.674428 0.000000 0.000000\n0.000000 5.932749 0.000000\n0.000000 0.241753 10.256441\nBa Ca Mo F\n4 4 4 28\ndirect\n0.336246 0.731546 0.501018 Ba\n0.836246 0.268454 0.998982 Ba\n0.663754 0.268454 0.498982 Ba\n0.163754 0.731546 0.001018 Ba\n0.406802 0.302540 0.820064 Ca\n0.906802 0.697460 0.679936 Ca\n0.093198 0.302540 0.320064 Ca\n0.593198 0.697460 0.179936 Ca\n0.620807 0.811678 0.809100 Mo\n0.379193 0.188322 0.190900 Mo\n0.879193 0.811678 0.309100 Mo\n0.120807 0.188322 0.690900 Mo\n0.423026 0.881507 0.106106 F\n0.043608 0.652554 0.375329 F\n0.708190 0.519818 0.732733 F\n0.291810 0.480182 0.267267 F\n0.463629 0.071551 0.364063 F\n0.793699 0.710987 0.487692 F\n0.781952 0.988988 0.745917 F\n0.963629 0.928449 0.135937 F\n0.456392 0.652554 0.875329 F\n0.208190 0.480182 0.767267 F\n0.076974 0.881507 0.606106 F\n0.576974 0.118493 0.893894 F\n0.281952 0.011012 0.754083 F\n0.960548 0.587063 0.877978 F\n0.536371 0.928449 0.635937 F\n0.036371 0.071551 0.864063 F\n0.218048 0.011012 0.254083 F\n0.923026 0.118493 0.393894 F\n0.460548 0.412937 0.622022 F\n0.956392 0.347446 0.624671 F\n0.039452 0.412937 0.122022 F\n0.718048 0.988988 0.245917 F\n0.539452 0.587063 0.377978 F\n0.293699 0.289013 0.012308 F\n0.206301 0.289013 0.512308 F\n0.706301 0.710987 0.987692 F\n0.543608 0.347446 0.124671 F\n0.791810 0.519818 0.232733 F\n",
"nsites": 40,
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"volume": 649.5270961062192,
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{
"id": "mp-1246370",
"created_at": "2022-09-04T14:46:54.045784Z",
"structure_string": "Sr8 Ge2 N8\n1.0\n6.864561 0.398857 -0.382591\n2.948924 6.080560 -0.343537\n1.468207 2.352258 8.115820\nSr Ge N\n8 2 8\ndirect\n0.794704 0.617460 0.133232 Sr\n0.205296 0.382540 0.866768 Sr\n0.725922 0.237346 0.943817 Sr\n0.274078 0.762654 0.056183 Sr\n0.726544 0.535717 0.556585 Sr\n0.273456 0.464283 0.443415 Sr\n0.207001 0.912270 0.632920 Sr\n0.792999 0.087730 0.367080 Sr\n0.747950 0.875803 0.749944 Ge\n0.252050 0.124197 0.250056 Ge\n0.960270 0.723193 0.591596 N\n0.039730 0.276807 0.408404 N\n0.960116 0.817679 0.907773 N\n0.039884 0.182321 0.092227 N\n0.580281 0.711228 0.839990 N\n0.419719 0.288772 0.160010 N\n0.422912 0.792769 0.339638 N\n0.577088 0.207231 0.660362 N\n",
"nsites": 18,
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"elements": [
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"formula_full": "Sr8 Ge2 N8",
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{
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"created_at": "2022-09-04T14:46:39.582203Z",
"structure_string": "Sr2 Nd1 Cu2 Bi2 O8\n1.0\n-1.912845 1.912845 15.403611\n1.912845 -1.912845 15.403611\n1.912845 1.912845 -15.403611\nSr Nd Cu Bi O\n2 1 2 2 8\ndirect\n0.115120 0.115120 0.000000 Sr\n0.884880 0.884880 0.000000 Sr\n0.000000 0.000000 0.000000 Nd\n0.445431 0.445431 0.000000 Cu\n0.554569 0.554569 0.000000 Cu\n0.295804 0.295804 0.000000 Bi\n0.704196 0.704196 0.000000 Bi\n0.551705 0.051705 0.500000 O\n0.448295 0.948295 0.500000 O\n0.051705 0.551705 0.500000 O\n0.948295 0.448295 0.500000 O\n0.202513 0.202513 0.000000 O\n0.797487 0.797487 0.000000 O\n0.364612 0.364612 0.000000 O\n0.635388 0.635388 0.000000 O\n",
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"density": 7.310560002718672,
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"volume": 225.44577148119768,
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"formula_full": "Sr2 Nd1 Cu2 Bi2 O8",
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"spacegroup": 139
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{
"id": "mp-1207160",
"created_at": "2022-09-04T14:46:58.822230Z",
"structure_string": "Rb2 Sb1 Cl6\n1.0\n0.000000 5.242166 5.242166\n5.242166 0.000000 5.242166\n5.242166 5.242166 0.000000\nRb Sb 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 Sb\n0.757871 0.242129 0.242129 Cl\n0.242129 0.757871 0.757871 Cl\n0.242129 0.757871 0.242129 Cl\n0.757871 0.242129 0.757871 Cl\n0.242129 0.242129 0.757871 Cl\n0.757871 0.757871 0.242129 Cl\n",
"nsites": 9,
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"formula_full": "Rb2 Sb1 Cl6",
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"energy": -32.91321725,
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{
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{
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{
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}