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{
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{
"id": "mp-1187937",
"created_at": "2022-09-04T14:47:46.506115Z",
"structure_string": "Yb1 Al1 Ag2\n1.0\n0.000000 3.418578 3.418578\n3.418578 0.000000 3.418578\n3.418578 3.418578 0.000000\nYb Al Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
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"structure_string": "Pr15 Cl36\n1.0\n4.092712 -7.088784 0.000000\n4.092712 7.088784 0.000000\n0.000000 0.000000 23.352093\nPr Cl\n15 36\ndirect\n0.333333 0.666667 0.787376 Pr\n0.333333 0.666667 0.956296 Pr\n0.333333 0.666667 0.127237 Pr\n0.333333 0.666667 0.294957 Pr\n0.333333 0.666667 0.461964 Pr\n0.000000 0.000000 0.351510 Pr\n0.333333 0.666667 0.622895 Pr\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.648490 Pr\n0.666667 0.333333 0.872763 Pr\n0.666667 0.333333 0.043704 Pr\n0.666667 0.333333 0.212624 Pr\n0.666667 0.333333 0.377105 Pr\n0.666667 0.333333 0.538036 Pr\n0.666667 0.333333 0.705043 Pr\n0.302743 0.902013 0.871722 Cl\n0.303077 0.898505 0.042453 Cl\n0.313621 0.911174 0.213277 Cl\n0.306513 0.920568 0.377665 Cl\n0.303786 0.925289 0.540517 Cl\n0.286858 0.917108 0.702395 Cl\n0.097987 0.400730 0.871722 Cl\n0.101495 0.404572 0.042453 Cl\n0.088826 0.402448 0.213277 Cl\n0.079432 0.385945 0.377665 Cl\n0.074711 0.378497 0.540517 Cl\n0.082892 0.369750 0.702395 Cl\n0.402448 0.313621 0.786723 Cl\n0.404572 0.303077 0.957547 Cl\n0.400730 0.302743 0.128278 Cl\n0.369750 0.286858 0.297605 Cl\n0.378497 0.303786 0.459483 Cl\n0.385945 0.306513 0.622335 Cl\n0.599270 0.697257 0.871722 Cl\n0.595428 0.696923 0.042453 Cl\n0.597552 0.686379 0.213277 Cl\n0.614055 0.693487 0.377665 Cl\n0.621503 0.696214 0.540517 Cl\n0.630250 0.713142 0.702395 Cl\n0.911174 0.597552 0.786723 Cl\n0.898505 0.595428 0.957547 Cl\n0.902013 0.599270 0.128278 Cl\n0.917108 0.630250 0.297605 Cl\n0.925289 0.621503 0.459483 Cl\n0.920568 0.614055 0.622335 Cl\n0.686379 0.088826 0.786723 Cl\n0.696923 0.101495 0.957547 Cl\n0.697257 0.097987 0.128278 Cl\n0.713142 0.082892 0.297605 Cl\n0.696214 0.074711 0.459483 Cl\n0.693487 0.079432 0.622335 Cl\n",
"nsites": 51,
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"elements": [
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"density": 4.154322077592039,
"density_atomic": 0.03763842490028153,
"volume": 1354.998253383832,
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"formula_full": "Pr15 Cl36",
"formula_reduced": "Pr5Cl12",
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"updated_at": "2021-11-28T01:38:24.812000Z",
"spacegroup": 147
},
{
"id": "mp-768854",
"created_at": "2022-09-04T14:47:46.511002Z",
"structure_string": "Li10 Mn4 P4 C4 O28\n1.0\n6.436069 0.000000 0.000000\n0.000000 8.512742 0.000000\n0.000000 0.697937 10.084688\nLi Mn P C O\n10 4 4 4 28\ndirect\n0.750000 0.904962 0.865935 Li\n0.983115 0.745960 0.613447 Li\n0.516885 0.745960 0.613447 Li\n0.976941 0.741619 0.130217 Li\n0.523059 0.741619 0.130217 Li\n0.483115 0.254040 0.386553 Li\n0.016885 0.254040 0.386553 Li\n0.476941 0.258381 0.869783 Li\n0.023059 0.258381 0.869783 Li\n0.250000 0.095038 0.134065 Li\n0.250000 0.657631 0.355082 Mn\n0.250000 0.664230 0.853728 Mn\n0.750000 0.342369 0.644918 Mn\n0.750000 0.335770 0.146272 Mn\n0.750000 0.582291 0.387872 P\n0.750000 0.585322 0.889665 P\n0.250000 0.417709 0.612128 P\n0.250000 0.414678 0.110335 P\n0.250000 0.958623 0.388530 C\n0.250000 0.959174 0.898297 C\n0.750000 0.041377 0.611470 C\n0.750000 0.040826 0.101703 C\n0.250000 0.920226 0.266776 O\n0.750000 0.898530 0.580391 O\n0.250000 0.923630 0.778375 O\n0.250000 0.840640 0.481215 O\n0.750000 0.896392 0.065575 O\n0.250000 0.843854 0.993875 O\n0.940622 0.674273 0.330633 O\n0.559378 0.674273 0.330633 O\n0.936006 0.687770 0.836333 O\n0.563994 0.687770 0.836333 O\n0.250000 0.589939 0.655878 O\n0.750000 0.574446 0.542311 O\n0.250000 0.581601 0.161730 O\n0.750000 0.568723 0.043802 O\n0.250000 0.425554 0.457689 O\n0.750000 0.410061 0.344122 O\n0.250000 0.431277 0.956198 O\n0.750000 0.418399 0.838270 O\n0.059378 0.325727 0.669367 O\n0.440622 0.325727 0.669367 O\n0.436006 0.312230 0.163667 O\n0.063994 0.312230 0.163667 O\n0.750000 0.159360 0.518785 O\n0.250000 0.101470 0.419609 O\n0.750000 0.156146 0.006125 O\n0.750000 0.079774 0.733224 O\n0.250000 0.103608 0.934425 O\n0.750000 0.076370 0.221625 O\n",
"nsites": 50,
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"elements": [
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],
"chemical_system": "C-Li-Mn-O-P",
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"density_atomic": 0.09049349780333542,
"volume": 552.5258854361257,
"volume_molar": 6.654777311279966,
"formula_full": "Li10 Mn4 P4 C4 O28",
"formula_reduced": "Li5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -371.22362678,
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"updated_at": "2021-11-28T01:38:21.185000Z",
"spacegroup": 11
},
{
"id": "mp-1522372",
"created_at": "2022-09-04T14:47:46.396606Z",
"structure_string": "Ba1 Sr1 Dy1 W1 O6\n1.0\n0.000000 -4.232831 -4.232831\n4.232831 0.000000 -4.232831\n4.232831 -4.232831 0.000000\nBa Sr Dy W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.736269 0.263731 0.263731 O\n0.263731 0.736269 0.736269 O\n0.736269 0.263731 0.736269 O\n0.263731 0.736269 0.263731 O\n0.736269 0.736269 0.263731 O\n0.263731 0.263731 0.736269 O\n",
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"elements": [
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],
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"volume": 151.67806625433664,
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"formula_full": "Ba1 Sr1 Dy1 W1 O6",
"formula_reduced": "BaSrDyWO6",
"formula_anonymous": "ABCDE6",
"energy": -81.44479517,
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"spacegroup": 216
},
{
"id": "mp-685023",
"created_at": "2022-09-04T14:47:45.906091Z",
"structure_string": "Sr4 N3\n1.0\n4.008766 0.000000 0.000000\n-0.064384 6.402091 0.000000\n-0.361354 -2.796491 5.965260\nSr N\n4 3\ndirect\n0.038897 0.025688 0.905582 Sr\n0.524207 0.437431 0.836218 Sr\n0.484071 0.901304 0.408964 Sr\n0.977009 0.468976 0.437174 Sr\n0.002833 0.163904 0.593217 N\n0.448840 0.410145 0.179911 N\n0.502443 0.758552 0.721934 N\n",
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"volume": 153.095324178726,
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"formula_full": "Sr4 N3",
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"formula_anonymous": "A3B4",
"energy": -35.24796221,
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"spacegroup": 1
},
{
"id": "mp-1102211",
"created_at": "2022-09-04T14:47:45.402403Z",
"structure_string": "Ho2 Ga8 Fe1\n1.0\n4.245927 0.000000 0.000000\n0.000000 4.245927 0.000000\n0.000000 0.000000 11.065803\nHo Ga Fe\n2 8 1\ndirect\n0.000000 0.000000 0.695016 Ho\n0.000000 0.000000 0.304984 Ho\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.699854 Ga\n0.500000 0.500000 0.300146 Ga\n0.500000 0.000000 0.885031 Ga\n0.000000 0.500000 0.885031 Ga\n0.500000 0.000000 0.114969 Ga\n0.000000 0.500000 0.114969 Ga\n0.000000 0.000000 0.000000 Fe\n",
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"volume": 199.49314662898513,
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"formula_full": "Ho2 Ga8 Fe1",
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"spacegroup": 123
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{
"id": "mp-7377",
"created_at": "2022-09-04T14:47:46.531520Z",
"structure_string": "Ba3 Al2 Sn2\n1.0\n-2.314565 2.639830 10.424253\n2.314565 -2.639830 10.424253\n2.314565 2.639830 -10.424253\nBa Al Sn\n3 2 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.818296 0.818296 0.000000 Ba\n0.181704 0.181704 0.000000 Ba\n0.438615 0.938615 0.500000 Al\n0.561385 0.061385 0.500000 Al\n0.364079 0.364079 0.000000 Sn\n0.635921 0.635921 0.000000 Sn\n",
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"volume": 254.77116691504062,
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"formula_full": "Ba3 Al2 Sn2",
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{
"id": "mp-1354468",
"created_at": "2022-09-04T14:47:46.533057Z",
"structure_string": "Mn12 O24\n1.0\n5.818912 0.001084 -0.007012\n2.910591 5.037325 0.007124\n8.711102 5.068294 14.326383\nMn O\n12 24\ndirect\n0.494188 0.494212 0.168089 Mn\n0.001919 0.501150 0.498877 Mn\n0.501715 0.500074 0.332316 Mn\n0.494046 0.009119 0.167449 Mn\n0.500853 0.500949 0.498983 Mn\n0.004869 0.494234 0.168789 Mn\n0.502417 0.504851 0.663844 Mn\n0.500895 0.002257 0.498847 Mn\n0.502260 0.502132 0.831073 Mn\n0.502018 0.005126 0.830144 Mn\n0.001586 0.502369 0.831027 Mn\n0.881576 0.872450 0.955123 Mn\n0.238258 0.238185 0.104120 O\n0.238435 0.712107 0.103431 O\n0.261059 0.260406 0.239292 O\n0.710731 0.237728 0.104303 O\n0.263809 0.264585 0.422041 O\n0.297672 0.731620 0.245980 O\n0.736282 0.740518 0.094732 O\n0.732953 0.296106 0.246082 O\n0.265061 0.705153 0.421621 O\n0.266769 0.265826 0.567260 O\n0.705910 0.263870 0.422352 O\n0.732865 0.731455 0.246105 O\n0.267229 0.268696 0.752537 O\n0.296039 0.736809 0.577255 O\n0.734790 0.736166 0.431285 O\n0.735383 0.297144 0.577935 O\n0.267445 0.266095 0.899679 O\n0.266554 0.707230 0.753106 O\n0.706675 0.267487 0.753153 O\n0.736572 0.736359 0.577361 O\n0.282148 0.754558 0.902365 O\n0.757834 0.282240 0.901093 O\n0.734017 0.736382 0.764662 O\n0.755567 0.752751 0.902587 O\n",
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"elements": [
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"density": 4.125804352092269,
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"volume": 419.88038732735447,
"volume_molar": 7.023829985690691,
"formula_full": "Mn12 O24",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -290.22686507000003,
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{
"id": "mp-878729",
"created_at": "2022-09-04T14:47:46.533197Z",
"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.404120 0.000000 0.000000\n0.000000 8.404120 0.000000\n0.000000 0.000000 8.314112\nLi Fe Co O\n8 12 4 32\ndirect\n0.746694 0.497463 0.873270 Li\n0.502537 0.253306 0.626730 Li\n0.002537 0.246694 0.123270 Li\n0.246694 0.002537 0.876730 Li\n0.753306 0.997463 0.376730 Li\n0.997463 0.753306 0.623270 Li\n0.497463 0.746694 0.126730 Li\n0.253306 0.502537 0.373270 Li\n0.124675 0.372747 0.752994 Fe\n0.872747 0.375325 0.502994 Fe\n0.622691 0.377309 0.250000 Fe\n0.122691 0.122691 0.500000 Fe\n0.372747 0.124675 0.247006 Fe\n0.624675 0.127253 0.997006 Fe\n0.375325 0.872747 0.497006 Fe\n0.627253 0.875325 0.747006 Fe\n0.877309 0.877309 0.000000 Fe\n0.377309 0.622691 0.750000 Fe\n0.127253 0.624675 0.002994 Fe\n0.875325 0.627253 0.252994 Fe\n0.374586 0.374586 0.000000 Co\n0.874586 0.125414 0.750000 Co\n0.125414 0.874586 0.250000 Co\n0.625414 0.625414 0.500000 Co\n0.366124 0.380472 0.772317 O\n0.147406 0.384189 0.991076 O\n0.864723 0.387508 0.263171 O\n0.884189 0.352594 0.741076 O\n0.631794 0.396160 0.491194 O\n0.112492 0.364723 0.513171 O\n0.380472 0.366124 0.227683 O\n0.603840 0.368206 0.008806 O\n0.103840 0.131794 0.741194 O\n0.880472 0.133876 0.522317 O\n0.612492 0.135277 0.236829 O\n0.131794 0.103840 0.258806 O\n0.384189 0.147406 0.008924 O\n0.364723 0.112492 0.486829 O\n0.647406 0.115811 0.758924 O\n0.866124 0.119528 0.977683 O\n0.133876 0.880472 0.477683 O\n0.352594 0.884189 0.258924 O\n0.635277 0.887508 0.986829 O\n0.615811 0.852594 0.508924 O\n0.868206 0.896160 0.758806 O\n0.387508 0.864723 0.736829 O\n0.119528 0.866124 0.022317 O\n0.896160 0.868206 0.241194 O\n0.396160 0.631794 0.508806 O\n0.619528 0.633876 0.727683 O\n0.887508 0.635277 0.013171 O\n0.368206 0.603840 0.991194 O\n0.115811 0.647406 0.241076 O\n0.135277 0.612492 0.763171 O\n0.852594 0.615811 0.491076 O\n0.633876 0.619528 0.272317 O\n",
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"formula_full": "Li8 Fe12 Co4 O32",
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}