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{
"id": "mp-1246221",
"created_at": "2022-09-04T14:44:54.594654Z",
"structure_string": "Sr6 Bi6 N10\n1.0\n6.377823 0.224589 0.622614\n-0.492243 7.043793 0.128723\n-1.638252 -2.815578 10.465345\nSr Bi N\n6 6 10\ndirect\n0.770720 0.389324 0.552372 Sr\n0.229280 0.610676 0.447628 Sr\n0.658525 0.799080 0.886286 Sr\n0.341475 0.200920 0.113714 Sr\n0.683452 0.788645 0.271614 Sr\n0.316548 0.211355 0.728386 Sr\n0.878458 0.288373 0.900262 Bi\n0.121542 0.711627 0.099738 Bi\n0.728540 0.931689 0.598017 Bi\n0.271460 0.068311 0.401983 Bi\n0.165538 0.741112 0.775026 Bi\n0.834462 0.258888 0.224974 Bi\n0.948409 0.984312 0.770631 N\n0.051591 0.015688 0.229369 N\n0.832502 0.685670 0.468557 N\n0.167498 0.314330 0.531443 N\n0.665835 0.410634 0.785892 N\n0.334165 0.589366 0.214108 N\n0.425580 0.850209 0.682045 N\n0.574420 0.149791 0.317955 N\n0.301856 0.840078 0.970285 N\n0.698144 0.159922 0.029715 N\n",
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{
"id": "mp-1077944",
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"structure_string": "Hg1 Pd5 Se1\n1.0\n4.088917 0.000000 0.000000\n0.000000 4.088917 0.000000\n0.000000 0.000000 7.172207\nHg Pd Se\n1 5 1\ndirect\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n0.500000 0.000000 0.712592 Pd\n0.000000 0.500000 0.712592 Pd\n0.500000 0.000000 0.287408 Pd\n0.000000 0.500000 0.287408 Pd\n0.000000 0.000000 0.500000 Se\n",
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"formula_full": "Hg1 Pd5 Se1",
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"formula_anonymous": "ABC5",
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"updated_at": "2021-11-28T01:36:47.664000Z",
"spacegroup": 123
},
{
"id": "mp-1071777",
"created_at": "2022-09-04T14:44:59.056286Z",
"structure_string": "Sr2 Al4\n1.0\n4.489096 0.000000 0.000000\n0.000000 4.489096 0.000000\n0.000000 0.000000 7.865836\nSr Al\n2 4\ndirect\n0.500000 0.000000 0.325156 Sr\n0.000000 0.500000 0.674844 Sr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.204793 Al\n0.500000 0.000000 0.795207 Al\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Al-Sr",
"density": 2.9663867124206162,
"density_atomic": 0.03785197784279549,
"volume": 158.51219254430592,
"volume_molar": 15.909712261300546,
"formula_full": "Sr2 Al4",
"formula_reduced": "SrAl2",
"formula_anonymous": "AB2",
"energy": -19.85173835,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.135000Z",
"spacegroup": 129
},
{
"id": "mp-13984",
"created_at": "2022-09-04T14:45:03.318585Z",
"structure_string": "Cd1 Pd1 F6\n1.0\n5.102626 -2.632448 0.000000\n5.102626 2.632448 0.000000\n3.744544 0.000000 4.352582\nCd Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.073903 0.381497 0.778166 F\n0.778166 0.073903 0.381497 F\n0.618503 0.221834 0.926097 F\n0.221834 0.926097 0.618503 F\n0.926097 0.618503 0.221834 F\n0.381497 0.778166 0.073903 F\n",
"nsites": 8,
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"formula_full": "Cd1 Pd1 F6",
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"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:36:49.701000Z",
"spacegroup": 148
},
{
"id": "mp-1147621",
"created_at": "2022-09-04T14:44:59.078053Z",
"structure_string": "Li6 In2 Br12\n1.0\n5.916653 3.430551 0.000000\n-5.916653 3.430551 0.000000\n0.000000 2.376821 13.063992\nLi In Br\n6 2 12\ndirect\n0.660508 0.821112 0.000387 Li\n0.593002 0.406998 0.250000 Li\n0.178888 0.339492 0.499613 Li\n0.821112 0.660508 0.500387 Li\n0.406998 0.593002 0.750000 Li\n0.339492 0.178888 0.999613 Li\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.631628 0.139089 0.117885 Br\n0.949089 0.777891 0.119442 Br\n0.291084 0.459633 0.119157 Br\n0.540367 0.708916 0.380843 Br\n0.222109 0.050911 0.380558 Br\n0.860911 0.368372 0.382115 Br\n0.139089 0.631628 0.617885 Br\n0.459633 0.291084 0.619157 Br\n0.777891 0.949089 0.619442 Br\n0.708916 0.540367 0.880843 Br\n0.050911 0.222109 0.880558 Br\n0.368372 0.860911 0.882115 Br\n",
"nsites": 20,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-Li",
"density": 3.851715723433905,
"density_atomic": 0.03771239505099478,
"volume": 530.3296163756229,
"volume_molar": 15.96859799505401,
"formula_full": "Li6 In2 Br12",
"formula_reduced": "Li3InBr6",
"formula_anonymous": "AB3C6",
"energy": -68.16745211,
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"updated_at": "2021-11-28T01:36:47.404000Z",
"spacegroup": 15
},
{
"id": "mp-1071127",
"created_at": "2022-09-04T14:44:55.081802Z",
"structure_string": "Ca2 Ge1 Pd3\n1.0\n4.469266 -2.830687 0.000000\n4.469266 2.830687 0.000000\n2.676401 0.000000 4.563332\nCa Ge Pd\n2 1 3\ndirect\n0.870807 0.870807 0.870807 Ca\n0.129193 0.129193 0.129193 Ca\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n",
"nsites": 6,
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"elements": [
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],
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"density": 6.788948330148964,
"density_atomic": 0.05196502423947919,
"volume": 115.46227655642355,
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"formula_full": "Ca2 Ge1 Pd3",
"formula_reduced": "Ca2GePd3",
"formula_anonymous": "AB2C3",
"energy": -28.92245687,
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"total_magnetization": 8.36e-05,
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"updated_at": "2021-11-28T01:36:48.859000Z",
"spacegroup": 166
},
{
"id": "mp-1224821",
"created_at": "2022-09-04T14:44:59.097169Z",
"structure_string": "Ga4 Ni3 Pd1\n1.0\n0.016779 4.745336 -0.016779\n-0.016779 -0.016779 4.745336\n4.745336 0.016779 -0.016779\nGa Ni Pd\n4 3 1\ndirect\n0.165084 0.334916 0.665084 Ga\n0.345188 0.660454 0.148837 Ga\n0.648837 0.154812 0.339546 Ga\n0.839546 0.851163 0.845188 Ga\n0.637624 0.358227 0.861494 Ni\n0.361494 0.862376 0.641773 Ni\n0.141773 0.138506 0.137624 Ni\n0.860453 0.639547 0.360453 Pd\n",
"nsites": 8,
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"elements": [
"Ga",
"Ni",
"Pd"
],
"chemical_system": "Ga-Ni-Pd",
"density": 8.724304536759698,
"density_atomic": 0.07486956886345032,
"volume": 106.85249189280992,
"volume_molar": 8.043509334190752,
"formula_full": "Ga4 Ni3 Pd1",
"formula_reduced": "Ga4Ni3Pd",
"formula_anonymous": "AB3C4",
"energy": -38.16966589,
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"updated_at": "2021-11-28T01:36:49.486000Z",
"spacegroup": 146
},
{
"id": "mp-530749",
"created_at": "2022-09-04T14:45:00.427182Z",
"structure_string": "U7 Te24 O70\n1.0\n8.114172 -8.174215 0.000000\n8.114172 8.174215 0.000000\n-0.120529 0.000000 11.517076\nU Te O\n7 24 70\ndirect\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.259161 0.040807 0.287738 Te\n0.230187 0.027445 0.796548 Te\n0.549580 0.214931 0.263629 Te\n0.972555 0.203452 0.769813 Te\n0.796548 0.230187 0.027445 Te\n0.711199 0.243987 0.552679 Te\n0.287738 0.259161 0.040807 Te\n0.214931 0.263629 0.549580 Te\n0.040807 0.287738 0.259161 Te\n0.447321 0.288801 0.756013 Te\n0.756013 0.447321 0.288801 Te\n0.736371 0.450420 0.785069 Te\n0.263629 0.549580 0.214931 Te\n0.243987 0.552679 0.711199 Te\n0.552679 0.711199 0.243987 Te\n0.959193 0.712262 0.740839 Te\n0.785069 0.736371 0.450420 Te\n0.712262 0.740839 0.959193 Te\n0.288801 0.756013 0.447321 Te\n0.203452 0.769813 0.972555 Te\n0.027445 0.796548 0.230187 Te\n0.450420 0.785069 0.736371 Te\n0.740839 0.959193 0.712262 Te\n0.769813 0.972555 0.203452 Te\n0.600811 0.083047 0.175908 O\n0.910485 0.076523 0.680729 O\n0.850128 0.097891 0.123214 O\n0.908190 0.092635 0.410588 O\n0.410011 0.091784 0.592253 O\n0.589412 0.091810 0.907365 O\n0.658620 0.091343 0.612833 O\n0.175556 0.094572 0.419851 O\n0.319271 0.089515 0.923477 O\n0.406377 0.111243 0.342003 O\n0.097891 0.123214 0.850128 O\n0.609004 0.155764 0.411742 O\n0.876786 0.149872 0.902109 O\n0.083047 0.175908 0.600811 O\n0.419851 0.175556 0.094572 O\n0.202911 0.202911 0.202911 O\n0.279884 0.238291 0.716990 O\n0.716990 0.279884 0.238291 O\n0.761709 0.283010 0.720116 O\n0.570146 0.321622 0.592259 O\n0.923477 0.319271 0.089515 O\n0.387167 0.341380 0.908657 O\n0.111243 0.342003 0.406377 O\n0.588258 0.390996 0.844236 O\n0.908657 0.387167 0.341380 O\n0.678378 0.407741 0.429854 O\n0.824092 0.399189 0.916953 O\n0.155764 0.411742 0.609004 O\n0.342003 0.406377 0.111243 O\n0.092635 0.410588 0.908190 O\n0.407462 0.407462 0.407462 O\n0.592253 0.410011 0.091784 O\n0.908216 0.407747 0.589989 O\n0.094572 0.419851 0.175556 O\n0.407741 0.429854 0.678378 O\n0.592259 0.570146 0.321622 O\n0.905428 0.580149 0.824444 O\n0.091784 0.592253 0.410011 O\n0.592538 0.592538 0.592538 O\n0.407747 0.589989 0.908216 O\n0.844236 0.588258 0.390996 O\n0.907365 0.589412 0.091810 O\n0.657997 0.593623 0.888757 O\n0.175908 0.600811 0.083047 O\n0.321622 0.592259 0.570146 O\n0.411742 0.609004 0.155764 O\n0.091343 0.612833 0.658620 O\n0.888757 0.657997 0.593623 O\n0.612833 0.658620 0.091343 O\n0.076523 0.680729 0.910485 O\n0.429854 0.678378 0.407741 O\n0.238291 0.716990 0.279884 O\n0.283010 0.720116 0.761709 O\n0.720116 0.761709 0.283010 O\n0.797089 0.797089 0.797089 O\n0.580149 0.824444 0.905428 O\n0.916953 0.824092 0.399189 O\n0.123214 0.850128 0.097891 O\n0.390996 0.844236 0.588258 O\n0.593623 0.888757 0.657997 O\n0.902109 0.876786 0.149872 O\n0.680729 0.910485 0.076523 O\n0.824444 0.905428 0.580149 O\n0.091810 0.907365 0.589412 O\n0.149872 0.902109 0.876786 O\n0.341380 0.908657 0.387167 O\n0.410588 0.908190 0.092635 O\n0.589989 0.908216 0.407747 O\n0.089515 0.923477 0.319271 O\n0.399189 0.916953 0.824092 O\n",
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"density": 6.356756567118063,
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"volume": 1527.7858881666334,
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"formula_full": "U7 Te24 O70",
"formula_reduced": "U7(Te12O35)2",
"formula_anonymous": "A7B24C70",
"energy": -707.8402598,
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{
"id": "mp-560091",
"created_at": "2022-09-04T14:45:01.906450Z",
"structure_string": "Cs2 Zr4 P6 O24\n1.0\n8.759676 -4.382685 0.000000\n8.759676 4.382685 0.000000\n6.566909 0.000000 7.267430\nCs Zr P O\n2 4 6 24\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.152204 0.152204 0.152204 Zr\n0.652204 0.652204 0.652204 Zr\n0.347796 0.347796 0.347796 Zr\n0.847796 0.847796 0.847796 Zr\n0.533305 0.966695 0.250000 P\n0.966695 0.250000 0.533305 P\n0.250000 0.533305 0.966695 P\n0.033305 0.750000 0.466695 P\n0.466695 0.033305 0.750000 P\n0.750000 0.466695 0.033305 P\n0.194052 0.576058 0.424673 O\n0.805948 0.423942 0.575327 O\n0.013295 0.738166 0.642104 O\n0.075327 0.923942 0.305948 O\n0.738166 0.642104 0.013295 O\n0.694052 0.924673 0.076058 O\n0.642104 0.013295 0.738166 O\n0.576058 0.424673 0.194052 O\n0.761834 0.486705 0.857896 O\n0.575327 0.805948 0.423942 O\n0.142104 0.238166 0.513295 O\n0.923942 0.305948 0.075327 O\n0.423942 0.575327 0.805948 O\n0.486705 0.857896 0.761834 O\n0.986705 0.261834 0.357896 O\n0.357896 0.986705 0.261834 O\n0.261834 0.357896 0.986705 O\n0.924673 0.076058 0.694052 O\n0.513295 0.142104 0.238166 O\n0.076058 0.694052 0.924673 O\n0.238166 0.513295 0.142104 O\n0.305948 0.075327 0.923942 O\n0.857896 0.761834 0.486705 O\n0.424673 0.194052 0.576058 O\n",
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{
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}