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{
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"results": [
{
"id": "mp-1193457",
"created_at": "2022-09-04T14:42:48.036185Z",
"structure_string": "Dy2 N6 O20\n1.0\n7.485809 0.000000 0.000000\n3.693504 7.188813 0.000000\n2.723824 2.675452 7.293846\nDy N O\n2 6 20\ndirect\n0.465067 0.730909 0.570184 Dy\n0.534933 0.269091 0.429816 Dy\n0.099465 0.714643 0.811628 N\n0.900535 0.285357 0.188372 N\n0.409597 0.791154 0.213928 N\n0.590403 0.208846 0.786072 N\n0.832214 0.813365 0.344226 N\n0.167786 0.186635 0.655774 N\n0.697517 0.611279 0.769413 O\n0.302483 0.388721 0.230587 O\n0.263715 0.667647 0.869512 O\n0.736285 0.332353 0.130488 O\n0.118001 0.764785 0.636315 O\n0.881999 0.235215 0.363685 O\n0.939999 0.712789 0.915020 O\n0.060001 0.287211 0.084980 O\n0.442876 0.616718 0.349842 O\n0.557124 0.383282 0.650158 O\n0.390780 0.927680 0.263519 O\n0.609220 0.072320 0.736481 O\n0.399752 0.812045 0.061914 O\n0.600248 0.187955 0.938086 O\n0.679652 0.932477 0.428279 O\n0.320348 0.067523 0.571721 O\n0.810405 0.652247 0.382316 O\n0.189595 0.347753 0.617684 O\n0.974347 0.858883 0.242248 O\n0.025653 0.141117 0.757752 O\n",
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],
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"volume": 392.51161984462334,
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},
{
"id": "mp-1245244",
"created_at": "2022-09-04T14:42:48.039046Z",
"structure_string": "Ga50 N50\n1.0\n11.846727 -0.157690 0.309897\n-0.161702 11.523321 0.326544\n0.320181 0.332375 11.513651\nGa N\n50 50\ndirect\n0.912576 0.950330 0.442881 Ga\n0.079485 0.753979 0.365536 Ga\n0.810366 0.833028 0.001841 Ga\n0.074016 0.839036 0.952377 Ga\n0.204641 0.218471 0.189824 Ga\n0.245009 0.851761 0.804733 Ga\n0.610824 0.771131 0.755421 Ga\n0.938862 0.162600 0.270251 Ga\n0.348829 0.124463 0.624882 Ga\n0.437595 0.109327 0.109190 Ga\n0.378105 0.869669 0.614157 Ga\n0.366047 0.905381 0.985408 Ga\n0.465405 0.305810 0.188645 Ga\n0.746900 0.395076 0.202627 Ga\n0.108290 0.150819 0.503311 Ga\n0.633041 0.006223 0.931478 Ga\n0.073659 0.990214 0.685231 Ga\n0.525938 0.516401 0.841254 Ga\n0.067877 0.779339 0.616704 Ga\n0.072589 0.406826 0.411680 Ga\n0.670971 0.952301 0.438624 Ga\n0.473749 0.375996 0.597186 Ga\n0.951976 0.572552 0.330847 Ga\n0.847599 0.236097 0.866755 Ga\n0.272703 0.295354 0.423121 Ga\n0.390219 0.689483 0.930447 Ga\n0.927142 0.625849 0.069077 Ga\n0.254487 0.510989 0.285168 Ga\n0.316005 0.710530 0.151273 Ga\n0.763180 0.120218 0.112555 Ga\n0.886560 0.414000 0.630595 Ga\n0.855571 0.154057 0.558391 Ga\n0.569290 0.033682 0.650262 Ga\n0.808533 0.704715 0.529999 Ga\n0.225181 0.929031 0.179582 Ga\n0.120206 0.571645 0.595732 Ga\n0.683773 0.499198 0.696533 Ga\n0.793453 0.929560 0.704338 Ga\n0.913523 0.703104 0.768732 Ga\n0.791417 0.762934 0.302045 Ga\n0.768429 0.428348 0.422670 Ga\n0.941766 0.307690 0.065639 Ga\n0.975206 0.902810 0.146175 Ga\n0.657516 0.253808 0.657573 Ga\n0.668290 0.663362 0.000574 Ga\n0.374157 0.634135 0.679066 Ga\n0.326846 0.756873 0.394651 Ga\n0.546308 0.766725 0.468448 Ga\n0.604987 0.329387 0.981589 Ga\n0.786001 0.490283 0.925227 Ga\n0.592423 0.205497 0.381869 N\n0.411593 0.184343 0.807630 N\n0.332892 0.022072 0.436487 N\n0.780537 0.000894 0.549110 N\n0.959323 0.796378 0.487374 N\n0.773510 0.758211 0.693771 N\n0.789528 0.302231 0.545733 N\n0.501864 0.742805 0.637494 N\n0.854592 0.008751 0.213189 N\n0.326187 0.410853 0.006987 N\n0.599054 0.388609 0.139389 N\n0.553813 0.681172 0.895406 N\n0.297751 0.556516 0.551197 N\n0.783116 0.536241 0.555032 N\n0.208423 0.348551 0.731673 N\n0.921875 0.025544 0.754730 N\n0.053020 0.242662 0.171962 N\n0.617531 0.739203 0.248935 N\n0.386085 0.263555 0.527201 N\n0.936219 0.735850 0.926919 N\n0.095509 0.616157 0.111595 N\n0.156827 0.694927 0.072663 N\n0.377006 0.156808 0.898864 N\n0.085752 0.891330 0.262382 N\n0.501639 0.509859 0.343235 N\n0.367431 0.562707 0.830082 N\n0.037105 0.434737 0.572301 N\n0.498419 0.985047 0.028334 N\n0.551775 0.468589 0.414211 N\n0.122744 0.544750 0.828924 N\n0.580561 0.703099 0.166808 N\n0.968491 0.113995 0.430705 N\n0.806169 0.938273 0.313865 N\n0.314411 0.586512 0.442097 N\n0.283096 0.082214 0.161056 N\n0.872390 0.756542 0.155182 N\n0.243134 0.363343 0.004402 N\n0.077361 0.493625 0.903430 N\n0.126041 0.117713 0.887382 N\n0.866168 0.466751 0.075143 N\n0.818034 0.245161 0.193846 N\n0.600544 0.120262 0.338998 N\n0.241667 0.032668 0.412943 N\n0.299946 0.368695 0.741758 N\n0.889036 0.138879 0.729058 N\n0.701750 0.160723 0.963977 N\n0.637460 0.942971 0.778142 N\n0.091127 0.206812 0.875262 N\n0.315200 0.335003 0.257430 N\n0.807839 0.393241 0.786268 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.430693231793563,
"density_atomic": 0.06373427425503962,
"volume": 1569.014492890264,
"volume_molar": 9.44882613066519,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -563.629148,
"energy_per_atom": -5.63629148,
"energy_above_hull": null,
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"band_gap": 0.0215,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.700000Z",
"spacegroup": 1
},
{
"id": "mp-753079",
"created_at": "2022-09-04T14:42:48.042431Z",
"structure_string": "Li1 Mn7 O3 F9\n1.0\n6.371218 0.000000 0.000000\n0.006985 6.419213 0.000000\n0.043989 0.018810 6.452329\nLi Mn O F\n1 7 3 9\ndirect\n0.509309 0.493323 0.510457 Li\n0.062437 0.564257 0.247036 Mn\n0.432392 0.261083 0.060513 Mn\n0.241880 0.928183 0.543304 Mn\n0.988419 0.027203 0.027117 Mn\n0.745828 0.038346 0.413444 Mn\n0.567108 0.767400 0.948299 Mn\n0.957551 0.427651 0.756557 Mn\n0.114628 0.330196 0.031806 O\n0.029895 0.878560 0.315103 O\n0.661166 0.042070 0.096986 O\n0.440893 0.581371 0.201342 F\n0.202540 0.568496 0.575609 F\n0.424970 0.192498 0.441213 F\n0.569833 0.809688 0.589015 F\n0.289088 0.937580 0.872609 F\n0.818883 0.409293 0.437992 F\n0.595354 0.442720 0.817899 F\n0.946935 0.097094 0.683297 F\n0.900888 0.702988 0.930402 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.8415607910632215,
"density_atomic": 0.07578953458972171,
"volume": 263.8886768241525,
"volume_molar": 7.9458737840259825,
"formula_full": "Li1 Mn7 O3 F9",
"formula_reduced": "LiMn7(OF3)3",
"formula_anonymous": "AB3C7D9",
"energy": -150.71747918,
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"updated_at": "2021-11-28T01:35:52.325000Z",
"spacegroup": 1
},
{
"id": "mp-1221500",
"created_at": "2022-09-04T14:42:48.042850Z",
"structure_string": "Mn1 Zn1 Se2\n1.0\n6.823623 -2.063270 0.000000\n6.823623 2.063270 0.000000\n6.199748 0.000000 3.518812\nMn Zn Se\n1 1 2\ndirect\n0.000329 0.000329 0.000329 Mn\n0.500099 0.500099 0.500099 Zn\n0.126358 0.126358 0.126358 Se\n0.623215 0.623215 0.623215 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Zn",
"Se"
],
"chemical_system": "Mn-Se-Zn",
"density": 4.663518733122854,
"density_atomic": 0.04037038055651622,
"volume": 99.08254380709216,
"volume_molar": 14.917225641629383,
"formula_full": "Mn1 Zn1 Se2",
"formula_reduced": "MnZnSe2",
"formula_anonymous": "ABC2",
"energy": -20.5220538,
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"updated_at": "2021-11-28T01:36:02.373000Z",
"spacegroup": 160
},
{
"id": "mp-1190395",
"created_at": "2022-09-04T14:42:48.051746Z",
"structure_string": "Fe1 P1 H12 C4 Br4\n1.0\n0.000000 5.914869 5.914869\n5.914869 0.000000 5.914869\n5.914869 5.914869 0.000000\nFe P H C Br\n1 1 12 4 4\ndirect\n0.250000 0.250000 0.250000 Fe\n0.750000 0.750000 0.750000 P\n0.501391 0.716411 0.065787 H\n0.716411 0.501391 0.065787 H\n0.716411 0.716411 0.065787 H\n0.716411 0.065787 0.716411 H\n0.716411 0.065787 0.501391 H\n0.501391 0.065787 0.716411 H\n0.065787 0.716411 0.501391 H\n0.065787 0.716411 0.716411 H\n0.065787 0.501391 0.716411 H\n0.716411 0.501391 0.716411 H\n0.501391 0.716411 0.716411 H\n0.716411 0.716411 0.501391 H\n0.662390 0.662390 0.012830 C\n0.662390 0.012830 0.662390 C\n0.012830 0.662390 0.662390 C\n0.662390 0.662390 0.662390 C\n0.134593 0.134593 0.596222 Br\n0.134593 0.596222 0.134593 Br\n0.596222 0.134593 0.134593 Br\n0.134593 0.134593 0.134593 Br\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"P",
"H",
"C",
"Br"
],
"chemical_system": "Br-C-Fe-H-P",
"density": 1.8719884563710272,
"density_atomic": 0.0531566120952364,
"volume": 413.87137240018944,
"volume_molar": 11.329053005128728,
"formula_full": "Fe1 P1 H12 C4 Br4",
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"energy": -107.88933129999998,
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"spacegroup": 216
},
{
"id": "mp-19518",
"created_at": "2022-09-04T14:42:48.060054Z",
"structure_string": "Ba4 Cr4 Si16 O40\n1.0\n7.640828 0.000000 0.000000\n0.000000 7.640828 0.000000\n0.000000 0.000000 16.431558\nBa Cr Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.594331 Cr\n0.000000 0.500000 0.905669 Cr\n0.000000 0.500000 0.405669 Cr\n0.500000 0.000000 0.094331 Cr\n0.182181 0.267184 0.655130 Si\n0.817819 0.732816 0.655130 Si\n0.267184 0.182181 0.844870 Si\n0.767184 0.317819 0.655130 Si\n0.232816 0.682181 0.655130 Si\n0.317819 0.767184 0.844870 Si\n0.682181 0.232816 0.844870 Si\n0.732816 0.817819 0.844870 Si\n0.317819 0.232816 0.344870 Si\n0.682181 0.767184 0.344870 Si\n0.232816 0.317819 0.155130 Si\n0.732816 0.182181 0.344870 Si\n0.267184 0.817819 0.344870 Si\n0.182181 0.732816 0.155130 Si\n0.817819 0.267184 0.155130 Si\n0.767184 0.682181 0.155130 Si\n0.270874 0.136022 0.591189 O\n0.729126 0.863978 0.591189 O\n0.136022 0.270874 0.908811 O\n0.636022 0.229126 0.591189 O\n0.363978 0.770874 0.591189 O\n0.229126 0.636022 0.908811 O\n0.770874 0.363978 0.908811 O\n0.863978 0.729126 0.908811 O\n0.229126 0.363978 0.408811 O\n0.770874 0.636022 0.408811 O\n0.363978 0.229126 0.091189 O\n0.863978 0.270874 0.408811 O\n0.136022 0.729126 0.408811 O\n0.270874 0.863978 0.091189 O\n0.729126 0.136022 0.091189 O\n0.254341 0.030296 0.362250 O\n0.636022 0.770874 0.091189 O\n0.754341 0.530296 0.637750 O\n0.469704 0.245659 0.862250 O\n0.969704 0.254341 0.637750 O\n0.030296 0.745659 0.637750 O\n0.254341 0.969704 0.862250 O\n0.745659 0.030296 0.862250 O\n0.530296 0.754341 0.862250 O\n0.720847 0.720847 0.250000 O\n0.779153 0.220847 0.250000 O\n0.220847 0.779153 0.250000 O\n0.279153 0.279153 0.250000 O\n0.779153 0.779153 0.750000 O\n0.720847 0.279153 0.750000 O\n0.279153 0.720847 0.750000 O\n0.220847 0.220847 0.750000 O\n0.969704 0.745659 0.137750 O\n0.754341 0.469704 0.137750 O\n0.245659 0.530296 0.137750 O\n0.469704 0.754341 0.362250 O\n0.530296 0.245659 0.362250 O\n0.030296 0.254341 0.137750 O\n0.745659 0.969704 0.362250 O\n0.245659 0.469704 0.637750 O\n",
"nsites": 64,
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"elements": [
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"Cr",
"Si",
"O"
],
"chemical_system": "Ba-Cr-O-Si",
"density": 3.1964719532690977,
"density_atomic": 0.06671452262374865,
"volume": 959.31136854478,
"volume_molar": 9.02673139694516,
"formula_full": "Ba4 Cr4 Si16 O40",
"formula_reduced": "BaCr(Si2O5)2",
"formula_anonymous": "ABC4D10",
"energy": -533.79710035,
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"updated_at": "2021-11-28T01:35:51.471000Z",
"spacegroup": 130
},
{
"id": "mp-977059",
"created_at": "2022-09-04T14:42:48.061466Z",
"structure_string": "Mg1 Pd5\n1.0\n2.433032 -4.214135 0.000000\n2.433032 4.214135 0.000000\n0.000000 0.000000 4.582962\nMg Pd\n1 5\ndirect\n0.000000 0.000000 0.500000 Mg\n0.664572 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n0.335428 0.335428 0.000000 Pd\n0.000000 0.664572 0.000000 Pd\n0.333333 0.666667 0.500000 Pd\n",
"nsites": 6,
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"elements": [
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],
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"density": 9.831224295365228,
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"volume": 93.97936732937177,
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"formula_full": "Mg1 Pd5",
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"formula_anonymous": "AB5",
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"spacegroup": 189
},
{
"id": "mp-643923",
"created_at": "2022-09-04T14:42:48.063408Z",
"structure_string": "Zr8 Co4 H20\n1.0\n6.931402 0.000000 0.000000\n0.000000 6.931402 0.000000\n0.000000 0.000000 5.691574\nZr Co H\n8 4 20\ndirect\n0.661422 0.338578 0.250000 Zr\n0.661422 0.661422 0.750000 Zr\n0.338578 0.338578 0.750000 Zr\n0.338578 0.661422 0.250000 Zr\n0.838578 0.161422 0.750000 Zr\n0.838578 0.838578 0.250000 Zr\n0.161422 0.161422 0.250000 Zr\n0.161422 0.838578 0.750000 Zr\n0.500000 0.000000 0.490321 Co\n0.500000 0.000000 0.990321 Co\n0.000000 0.500000 0.509679 Co\n0.000000 0.500000 0.009679 Co\n0.000000 0.000000 0.500000 H\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 H\n0.286398 0.916086 0.427997 H\n0.286398 0.083914 0.927997 H\n0.713602 0.916086 0.927997 H\n0.713602 0.083914 0.427997 H\n0.416086 0.786398 0.927997 H\n0.416086 0.213602 0.427997 H\n0.583914 0.786398 0.427997 H\n0.583914 0.213602 0.927997 H\n0.213602 0.583914 0.572003 H\n0.213602 0.416086 0.072003 H\n0.786398 0.583914 0.072003 H\n0.786398 0.416086 0.572003 H\n0.083914 0.713602 0.072003 H\n0.083914 0.286398 0.572003 H\n0.916086 0.713602 0.572003 H\n0.916086 0.286398 0.072003 H\n",
"nsites": 32,
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