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{
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"results": [
{
"id": "mp-1187543",
"created_at": "2022-09-04T14:46:29.763421Z",
"structure_string": "Tl2 S6\n1.0\n3.858097 -6.682420 0.000000\n3.858097 6.682420 0.000000\n0.000000 0.000000 3.533384\nTl S\n2 6\ndirect\n0.333333 0.666667 0.750000 Tl\n0.666667 0.333333 0.250000 Tl\n0.135564 0.271129 0.250000 S\n0.728871 0.864436 0.250000 S\n0.135564 0.864436 0.250000 S\n0.864436 0.728871 0.750000 S\n0.271129 0.135564 0.750000 S\n0.864436 0.135564 0.750000 S\n",
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{
"id": "mp-1192126",
"created_at": "2022-09-04T14:46:29.757471Z",
"structure_string": "Zn4 Te2 Mo2 O14\n1.0\n8.576179 0.000000 0.000000\n0.000000 5.248012 0.000000\n0.000000 1.217809 7.256178\nZn Te Mo O\n4 2 2 14\ndirect\n0.461485 0.947228 0.512414 Zn\n0.961485 0.052772 0.487586 Zn\n0.639808 0.522994 0.238881 Zn\n0.139808 0.477006 0.761119 Zn\n0.751249 0.514943 0.644660 Te\n0.251249 0.485057 0.355340 Te\n0.469111 0.078021 0.984344 Mo\n0.969111 0.921979 0.015656 Mo\n0.942054 0.706084 0.633172 O\n0.442054 0.293916 0.366828 O\n0.650574 0.752452 0.453802 O\n0.150574 0.247548 0.546198 O\n0.445170 0.789256 0.157746 O\n0.945170 0.210744 0.842254 O\n0.791487 0.311915 0.456056 O\n0.291487 0.688085 0.543944 O\n0.620907 0.278674 0.051054 O\n0.120907 0.721326 0.948946 O\n0.291465 0.257797 0.948376 O\n0.791465 0.742203 0.051624 O\n0.527051 0.994315 0.766356 O\n0.027051 0.005685 0.233644 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mo-O-Te-Zn",
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"volume": 326.5852634658844,
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"formula_full": "Zn4 Te2 Mo2 O14",
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"updated_at": "2021-11-28T01:37:37.483000Z",
"spacegroup": 4
},
{
"id": "mp-1222570",
"created_at": "2022-09-04T14:46:29.765454Z",
"structure_string": "Li2 W6 O18 F2\n1.0\n6.488639 3.745225 0.000000\n-6.488639 3.745225 0.000000\n0.000000 3.721950 7.680404\nLi W O F\n2 6 18 2\ndirect\n0.054738 0.803936 0.500090 Li\n0.803936 0.054738 0.000090 Li\n0.483367 0.232710 0.487302 W\n0.232710 0.483367 0.987302 W\n0.740014 0.489603 0.972458 W\n0.227047 0.978161 0.995262 W\n0.489603 0.740014 0.472458 W\n0.978161 0.227047 0.495262 W\n0.929523 0.387561 0.002008 O\n0.133911 0.175603 0.009491 O\n0.387561 0.929523 0.502008 O\n0.175603 0.133911 0.509491 O\n0.753961 0.931646 0.510502 O\n0.185623 0.507208 0.501607 O\n0.931646 0.753961 0.010502 O\n0.507208 0.185623 0.001607 O\n0.595235 0.343163 0.251885 O\n0.340661 0.091728 0.756459 O\n0.343163 0.595235 0.751885 O\n0.091728 0.340661 0.256459 O\n0.753550 0.289743 0.511108 O\n0.544183 0.507645 0.500712 O\n0.289743 0.753550 0.011108 O\n0.507645 0.544183 0.000712 O\n0.858101 0.609224 0.742706 O\n0.609224 0.858101 0.242706 O\n0.101162 0.848991 0.258411 F\n0.848991 0.101162 0.758411 F\n",
"nsites": 28,
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"elements": [
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"W",
"O",
"F"
],
"chemical_system": "F-Li-O-W",
"density": 6.418627221590346,
"density_atomic": 0.07500883914818066,
"volume": 373.289339202887,
"volume_molar": 8.02857480316847,
"formula_full": "Li2 W6 O18 F2",
"formula_reduced": "LiW3O9F",
"formula_anonymous": "ABC3D9",
"energy": -239.01176518,
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"updated_at": "2021-11-28T01:37:38.839000Z",
"spacegroup": 9
},
{
"id": "mp-1184044",
"created_at": "2022-09-04T14:46:29.791161Z",
"structure_string": "Cu1 Hg1 O3\n1.0\n3.831720 0.000000 0.000000\n0.000000 3.831720 0.000000\n0.000000 0.000000 3.831720\nCu Hg O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Hg",
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],
"chemical_system": "Cu-Hg-O",
"density": 9.213171513943983,
"density_atomic": 0.08887686085370765,
"volume": 56.257612521104434,
"volume_molar": 6.775825228472588,
"formula_full": "Cu1 Hg1 O3",
"formula_reduced": "CuHgO3",
"formula_anonymous": "ABC3",
"energy": -20.99000252,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:38.154000Z",
"spacegroup": 221
},
{
"id": "mp-16691",
"created_at": "2022-09-04T14:46:29.829410Z",
"structure_string": "Sr4 Li8 Ti24 O56\n1.0\n5.642853 -8.367803 0.000000\n5.642853 8.367803 0.000000\n0.000000 0.000000 11.561442\nSr Li Ti O\n4 8 24 56\ndirect\n0.353360 0.353360 0.121059 Sr\n0.646640 0.646640 0.878941 Sr\n0.853360 0.853360 0.378941 Sr\n0.146640 0.146640 0.621059 Sr\n0.058557 0.430989 0.121671 Li\n0.441443 0.069011 0.621671 Li\n0.930989 0.558557 0.378329 Li\n0.569011 0.941443 0.878329 Li\n0.941443 0.569011 0.878329 Li\n0.558557 0.930989 0.378329 Li\n0.069011 0.441443 0.621671 Li\n0.430989 0.058557 0.121671 Li\n0.491005 0.275877 0.385052 Ti\n0.008995 0.224123 0.885052 Ti\n0.775877 0.991005 0.114948 Ti\n0.724123 0.508995 0.614948 Ti\n0.508995 0.724123 0.614948 Ti\n0.243032 0.743032 0.250000 Ti\n0.991005 0.775877 0.114948 Ti\n0.224123 0.008995 0.885052 Ti\n0.275877 0.491005 0.385052 Ti\n0.234991 0.017634 0.359559 Ti\n0.265009 0.482366 0.859559 Ti\n0.517634 0.734991 0.140441 Ti\n0.982366 0.765009 0.640441 Ti\n0.765009 0.982366 0.640441 Ti\n0.256968 0.756968 0.750000 Ti\n0.482366 0.265009 0.859559 Ti\n0.017634 0.234991 0.359559 Ti\n0.760593 0.239407 0.500000 Ti\n0.739407 0.260593 0.000000 Ti\n0.239407 0.760593 0.500000 Ti\n0.260593 0.739407 0.000000 Ti\n0.743031 0.243031 0.250000 Ti\n0.756968 0.256968 0.750000 Ti\n0.734991 0.517634 0.140441 Ti\n0.354961 0.139395 0.758923 O\n0.590112 0.590112 0.633775 O\n0.909888 0.909888 0.133775 O\n0.090112 0.090112 0.866225 O\n0.409888 0.409888 0.366225 O\n0.355407 0.139871 0.482843 O\n0.144593 0.360129 0.982843 O\n0.639871 0.855407 0.017157 O\n0.860129 0.644593 0.517157 O\n0.644593 0.860129 0.517157 O\n0.855407 0.639871 0.017157 O\n0.360129 0.144593 0.982843 O\n0.139871 0.355407 0.482843 O\n0.916390 0.916390 0.622865 O\n0.583610 0.583610 0.122865 O\n0.416390 0.416390 0.877135 O\n0.083610 0.083610 0.377135 O\n0.360605 0.145039 0.258923 O\n0.139395 0.354961 0.758923 O\n0.645039 0.860605 0.241077 O\n0.854961 0.639395 0.741077 O\n0.639395 0.854961 0.741077 O\n0.371164 0.628836 0.000000 O\n0.145039 0.360605 0.258923 O\n0.367368 0.632632 0.500000 O\n0.132632 0.867368 0.000000 O\n0.632632 0.367368 0.500000 O\n0.867368 0.132632 0.000000 O\n0.146065 0.620722 0.378232 O\n0.353935 0.879278 0.878232 O\n0.120722 0.646065 0.121768 O\n0.379278 0.853935 0.621768 O\n0.853935 0.379278 0.621768 O\n0.646065 0.120722 0.121768 O\n0.879278 0.353935 0.878232 O\n0.620722 0.146065 0.378232 O\n0.363378 0.627868 0.250000 O\n0.136622 0.872132 0.750000 O\n0.127868 0.863378 0.250000 O\n0.372132 0.636622 0.750000 O\n0.636622 0.372132 0.750000 O\n0.863378 0.127868 0.250000 O\n0.872132 0.136622 0.750000 O\n0.627868 0.363378 0.250000 O\n0.880463 0.348107 0.371861 O\n0.619537 0.151893 0.871861 O\n0.848107 0.380463 0.128139 O\n0.651893 0.119537 0.628139 O\n0.119537 0.651893 0.628139 O\n0.380463 0.848107 0.128139 O\n0.151893 0.619537 0.871861 O\n0.348107 0.880463 0.371861 O\n0.871164 0.128836 0.500000 O\n0.628836 0.371164 0.000000 O\n0.128836 0.871164 0.500000 O\n0.860605 0.645039 0.241077 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Sr-Ti",
"density": 3.7273627941612038,
"density_atomic": 0.0842627527615677,
"volume": 1091.8228634225354,
"volume_molar": 7.1468597483877865,
"formula_full": "Sr4 Li8 Ti24 O56",
"formula_reduced": "SrLi2Ti6O14",
"formula_anonymous": "AB2C6D14",
"energy": -801.0573463499999,
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"updated_at": "2021-11-28T01:37:43.202000Z",
"spacegroup": 64
},
{
"id": "mp-1246166",
"created_at": "2022-09-04T14:46:29.838227Z",
"structure_string": "Zr1 Fe2 N2\n1.0\n3.030444 0.000016 0.000008\n-1.515208 2.624416 -0.000017\n0.000093 0.000012 6.552326\nZr Fe N\n1 2 2\ndirect\n0.000001 0.000000 0.000004 Zr\n0.666670 0.333336 0.342903 Fe\n0.333330 0.666664 0.657096 Fe\n0.666662 0.333329 0.772942 N\n0.333336 0.666671 0.227056 N\n",
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"formula_full": "Zr1 Fe2 N2",
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"energy": -45.45337558,
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{
"id": "mp-1073940",
"created_at": "2022-09-04T14:46:29.777404Z",
"structure_string": "Mg12 Si10\n1.0\n5.356878 0.000000 0.000000\n-0.891603 6.025387 0.000000\n-1.180358 -2.815288 13.383861\nMg Si\n12 10\ndirect\n0.832960 0.536098 0.081322 Mg\n0.887588 0.233690 0.468066 Mg\n0.620021 0.904244 0.722162 Mg\n0.681940 0.416498 0.293509 Mg\n0.525624 0.873709 0.258147 Mg\n0.792034 0.461738 0.841909 Mg\n0.467782 0.341748 0.607320 Mg\n0.402549 0.790509 0.487582 Mg\n0.041208 0.069489 0.174516 Mg\n0.810022 0.994962 0.950467 Mg\n0.282425 0.738382 0.995091 Mg\n0.343533 0.239146 0.926056 Mg\n0.018658 0.850873 0.343846 Si\n0.868514 0.700897 0.498345 Si\n0.110521 0.851826 0.804983 Si\n0.333178 0.458758 0.131876 Si\n0.346946 0.192123 0.399481 Si\n0.128567 0.936383 0.643034 Si\n0.962928 0.279542 0.666507 Si\n0.193664 0.486032 0.307772 Si\n0.544185 0.124745 0.107985 Si\n0.298168 0.518821 0.786545 Si\n",
"nsites": 22,
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"volume": 431.9944022793782,
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"formula_full": "Mg12 Si10",
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{
"id": "mp-21509",
"created_at": "2022-09-04T14:46:29.798850Z",
"structure_string": "La3 Mg3 Ga3\n1.0\n3.800960 -6.583456 0.000000\n3.800960 6.583456 0.000000\n0.000000 0.000000 4.625845\nLa Mg Ga\n3 3 3\ndirect\n0.000000 0.577482 0.000000 La\n0.422518 0.422518 0.000000 La\n0.577482 0.000000 0.000000 La\n0.000000 0.241823 0.500000 Mg\n0.758177 0.758177 0.500000 Mg\n0.241823 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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"elements": [
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"volume": 231.50922912471103,
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"formula_full": "La3 Mg3 Ga3",
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{
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],
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"density": 1.61330545271254,
"density_atomic": 0.09359670930631395,
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"formula_reduced": "H9C3SeN3",
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"updated_at": "2021-11-28T01:37:42.320000Z",
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},
{
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"structure_string": "In2 Ga4 Ag6 Se12\n1.0\n6.107409 0.000000 0.000000\n0.000000 6.107409 0.000000\n3.053704 3.053704 17.315019\nIn Ga Ag Se\n2 4 6 12\ndirect\n0.833677 0.833677 0.332645 In\n0.166323 0.166323 0.667355 In\n0.418947 0.918947 0.162107 Ga\n0.750000 0.250000 0.500000 Ga\n0.081053 0.581053 0.837893 Ga\n0.500000 0.500000 0.000000 Ga\n0.917994 0.417994 0.164013 Ag\n0.250000 0.750000 0.500000 Ag\n0.582006 0.082006 0.835987 Ag\n0.000000 0.000000 0.000000 Ag\n0.333766 0.333766 0.332467 Ag\n0.666234 0.666234 0.667533 Ag\n0.141629 0.109004 0.243687 Se\n0.474418 0.444000 0.579605 Se\n0.790764 0.761677 0.918736 Se\n0.614684 0.647310 0.243687 Se\n0.945976 0.976394 0.579605 Se\n0.290501 0.319588 0.918736 Se\n0.238323 0.709499 0.081264 Se\n0.556000 0.054024 0.420395 Se\n0.890996 0.385316 0.756313 Se\n0.680412 0.209236 0.081264 Se\n0.023606 0.525582 0.420395 Se\n0.352690 0.858371 0.756313 Se\n",
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{
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{
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]
}