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{
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{
"id": "mp-1070314",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.866034 0.000000 0.000000\n-2.917046 -5.102126 0.000000\n-2.911431 1.442032 -9.574877\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.500000 0.000000 Li\n0.493976 0.245801 0.245224 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.481206 0.731801 0.237803 Li\n0.500000 0.500000 0.500000 Li\n0.518794 0.268199 0.762197 Li\n0.506024 0.754199 0.754776 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.996745 0.741663 0.245991 Co\n0.003255 0.258337 0.754009 Co\n0.995242 0.250923 0.242710 Co\n0.000000 0.000000 0.500000 Co\n0.004758 0.749077 0.757290 Co\n0.236162 0.119454 0.880637 O\n0.223559 0.873722 0.125128 O\n0.231590 0.612635 0.378293 O\n0.229454 0.625515 0.862206 O\n0.228649 0.342787 0.119454 O\n0.203379 0.102220 0.371467 O\n0.217564 0.854658 0.608271 O\n0.234731 0.387170 0.623662 O\n0.763838 0.880546 0.119363 O\n0.765269 0.612830 0.376338 O\n0.768410 0.387365 0.621707 O\n0.770546 0.374485 0.137794 O\n0.782436 0.145342 0.391729 O\n0.796621 0.897780 0.628533 O\n0.771351 0.657213 0.880546 O\n0.776441 0.126278 0.874872 O\n",
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"elements": [
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"formula_full": "Li9 Mn2 Co5 O16",
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"updated_at": "2021-11-28T01:35:47.984000Z",
"spacegroup": 2
},
{
"id": "mp-1076219",
"created_at": "2022-09-04T14:42:11.874613Z",
"structure_string": "La4 Sm4 Co7 Cu1 O24\n1.0\n5.419858 5.406304 0.000000\n-5.419858 5.406304 0.000000\n0.000000 0.016009 7.650992\nLa Sm Co Cu O\n4 4 7 1 24\ndirect\n0.749983 0.249948 0.250700 La\n0.250456 0.250456 0.250981 La\n0.249948 0.749983 0.250700 La\n0.749571 0.749571 0.749140 La\n0.749355 0.749355 0.250506 Sm\n0.749903 0.250330 0.748909 Sm\n0.250669 0.250669 0.749531 Sm\n0.250330 0.749903 0.748909 Sm\n0.999922 0.500009 0.999394 Co\n0.499972 0.499972 0.999877 Co\n0.000010 0.000010 0.999307 Co\n0.500009 0.999922 0.999394 Co\n0.000033 0.499982 0.500334 Co\n0.500109 0.500109 0.500792 Co\n0.499982 0.000033 0.500334 Co\n0.999994 0.999994 0.500326 Cu\n0.998423 0.501779 0.250883 O\n0.501771 0.501771 0.246211 O\n0.998092 0.998092 0.245915 O\n0.501779 0.998423 0.250883 O\n0.001500 0.498353 0.749027 O\n0.498295 0.498295 0.754432 O\n0.001826 0.001826 0.754142 O\n0.498353 0.001500 0.749027 O\n0.000920 0.248298 0.996182 O\n0.499575 0.250597 0.996198 O\n0.999181 0.751626 0.999723 O\n0.500396 0.749361 0.999280 O\n0.999854 0.254060 0.504712 O\n0.500629 0.246588 0.503514 O\n0.000120 0.745934 0.500132 O\n0.499207 0.753369 0.500432 O\n0.749361 0.500396 0.999280 O\n0.250597 0.499575 0.996198 O\n0.751626 0.999181 0.999723 O\n0.248298 0.000920 0.996182 O\n0.753369 0.499207 0.500432 O\n0.246588 0.500629 0.503514 O\n0.745934 0.000120 0.500132 O\n0.254060 0.999854 0.504712 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 7.470436473419126,
"density_atomic": 0.08921212349468433,
"volume": 448.36955374549945,
"volume_molar": 6.750361412884457,
"formula_full": "La4 Sm4 Co7 Cu1 O24",
"formula_reduced": "La4Sm4Co7CuO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -309.35793297000004,
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"spacegroup": 8
},
{
"id": "mp-774924",
"created_at": "2022-09-04T14:42:11.880984Z",
"structure_string": "Li4 Ti3 Nb2 Cr3 O16\n1.0\n2.990571 5.198749 0.000000\n-2.990571 5.198749 0.000000\n0.000000 0.109999 9.744278\nLi Ti Nb Cr O\n4 3 2 3 16\ndirect\n0.664580 0.664580 0.102159 Li\n0.999795 0.999795 0.007940 Li\n0.998424 0.998424 0.505073 Li\n0.332884 0.332884 0.598048 Li\n0.170971 0.170971 0.278995 Ti\n0.341666 0.835318 0.781152 Ti\n0.835318 0.341666 0.781152 Ti\n0.666586 0.666586 0.506986 Nb\n0.338327 0.338327 0.009269 Nb\n0.831973 0.831973 0.789085 Cr\n0.170425 0.661034 0.287312 Cr\n0.661034 0.170425 0.287312 Cr\n0.329565 0.838329 0.402750 O\n0.518242 0.518242 0.660267 O\n0.662043 0.662043 0.892289 O\n0.001323 0.001323 0.691022 O\n0.003550 0.003550 0.192958 O\n0.838329 0.329565 0.402750 O\n0.514014 0.961620 0.662381 O\n0.961620 0.514014 0.662381 O\n0.164397 0.164397 0.899719 O\n0.832794 0.832794 0.406125 O\n0.037481 0.475971 0.160462 O\n0.475971 0.037481 0.160462 O\n0.326338 0.326338 0.392605 O\n0.171276 0.670487 0.905858 O\n0.479635 0.479635 0.159682 O\n0.670487 0.171276 0.905858 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Ti",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O-Ti",
"density": 4.21532593609951,
"density_atomic": 0.09241136869172151,
"volume": 302.993023438558,
"volume_molar": 6.516666558732055,
"formula_full": "Li4 Ti3 Nb2 Cr3 O16",
"formula_reduced": "Li4Ti3Nb2Cr3O16",
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"energy": -238.44263029,
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"updated_at": "2021-11-28T01:35:38.127000Z",
"spacegroup": 8
},
{
"id": "mp-1224781",
"created_at": "2022-09-04T14:42:11.920756Z",
"structure_string": "Gd2 Co1 B3\n1.0\n1.699590 -2.943777 0.000000\n1.699590 2.943777 0.000000\n0.000000 0.000000 8.192691\nGd Co B\n2 1 3\ndirect\n0.333333 0.666667 0.764699 Gd\n0.333333 0.666667 0.235301 Gd\n0.666667 0.333333 0.500000 Co\n0.666667 0.333333 0.000000 B\n0.000000 0.000000 0.500000 B\n0.000000 0.000000 0.000000 B\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.221031869669645,
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"volume": 81.97957182190999,
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"formula_full": "Gd2 Co1 B3",
"formula_reduced": "Gd2CoB3",
"formula_anonymous": "AB2C3",
"energy": -57.48111956,
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"updated_at": "2021-11-28T01:35:49.015000Z",
"spacegroup": 187
},
{
"id": "mp-25296",
"created_at": "2022-09-04T14:42:12.114242Z",
"structure_string": "Mn3 B3 O9\n1.0\n4.201268 -7.276809 0.000000\n4.201268 7.276809 0.000000\n0.000000 0.000000 3.073034\nMn B O\n3 3 9\ndirect\n0.375054 0.367630 0.000000 Mn\n0.992576 0.624946 0.000000 Mn\n0.632370 0.007424 0.000000 Mn\n0.333333 0.666667 0.500000 B\n0.000000 0.000000 0.000000 B\n0.666667 0.333333 0.500000 B\n0.148828 0.612384 0.500000 O\n0.716843 0.198856 0.500000 O\n0.801144 0.517987 0.500000 O\n0.073008 0.886944 0.000000 O\n0.813936 0.926992 0.000000 O\n0.113056 0.186064 0.000000 O\n0.482013 0.283157 0.500000 O\n0.387616 0.536445 0.500000 O\n0.463555 0.851172 0.500000 O\n",
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"elements": [
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],
"chemical_system": "B-Mn-O",
"density": 3.015730413818371,
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"volume": 187.8965140668545,
"volume_molar": 7.5435950401594525,
"formula_full": "Mn3 B3 O9",
"formula_reduced": "MnBO3",
"formula_anonymous": "ABC3",
"energy": -125.10547562,
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"spacegroup": 174
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{
"id": "mp-1211516",
"created_at": "2022-09-04T14:42:11.754648Z",
"structure_string": "K4 Sm8 Cl28\n1.0\n12.943431 0.000000 0.000000\n0.000000 7.101056 0.000000\n0.000000 0.125843 13.589483\nK Sm Cl\n4 8 28\ndirect\n0.201567 0.739363 0.036607 K\n0.798433 0.260637 0.963393 K\n0.701567 0.260637 0.463393 K\n0.298433 0.739363 0.536607 K\n0.537397 0.778500 0.236689 Sm\n0.462603 0.221500 0.763311 Sm\n0.037397 0.221500 0.263311 Sm\n0.962603 0.778500 0.736689 Sm\n0.840844 0.726777 0.247454 Sm\n0.159156 0.273223 0.752546 Sm\n0.340844 0.273223 0.252546 Sm\n0.659156 0.726777 0.747454 Sm\n0.975229 0.943741 0.133689 Cl\n0.024771 0.056259 0.866311 Cl\n0.475229 0.056259 0.366311 Cl\n0.524771 0.943741 0.633689 Cl\n0.685138 0.743426 0.389422 Cl\n0.314862 0.256574 0.610578 Cl\n0.185138 0.256574 0.110578 Cl\n0.814862 0.743426 0.889422 Cl\n0.678291 0.516221 0.172370 Cl\n0.321709 0.483779 0.827630 Cl\n0.178291 0.483779 0.327630 Cl\n0.821709 0.516221 0.672370 Cl\n0.924193 0.975877 0.379768 Cl\n0.075807 0.024123 0.620232 Cl\n0.424193 0.024123 0.120232 Cl\n0.575807 0.975877 0.879768 Cl\n0.942050 0.462484 0.129682 Cl\n0.057950 0.537516 0.870318 Cl\n0.442050 0.537516 0.370318 Cl\n0.557950 0.462484 0.629682 Cl\n0.703784 0.999165 0.174758 Cl\n0.296216 0.000835 0.825242 Cl\n0.203784 0.000835 0.325242 Cl\n0.796216 0.999165 0.674758 Cl\n0.911835 0.453937 0.377221 Cl\n0.088165 0.546063 0.622779 Cl\n0.411835 0.546063 0.122779 Cl\n0.588165 0.453937 0.877221 Cl\n",
"nsites": 40,
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"elements": [
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"Sm",
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],
"chemical_system": "Cl-K-Sm",
"density": 3.126822487637876,
"density_atomic": 0.032024673167685105,
"volume": 1249.0369469363545,
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"formula_full": "K4 Sm8 Cl28",
"formula_reduced": "KSm2Cl7",
"formula_anonymous": "AB2C7",
"energy": -200.9108247,
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"updated_at": "2021-11-28T01:35:38.373000Z",
"spacegroup": 14
},
{
"id": "mp-650285",
"created_at": "2022-09-04T14:42:11.812300Z",
"structure_string": "Mn28 Si46\n1.0\n4.986597 0.000000 0.000000\n0.000000 13.627633 0.000000\n0.000000 0.000000 13.981254\nMn Si\n28 46\ndirect\n0.500000 0.257357 0.541483 Mn\n0.500000 0.213118 0.737377 Mn\n0.000000 0.242643 0.041483 Mn\n0.000000 0.430250 0.940676 Mn\n0.000000 0.713118 0.762623 Mn\n0.500000 0.930250 0.559324 Mn\n0.500000 0.148926 0.026038 Mn\n0.500000 0.571689 0.171979 Mn\n0.500000 0.742643 0.458517 Mn\n0.000000 0.887279 0.257708 Mn\n0.500000 0.512935 0.576838 Mn\n0.500000 0.786882 0.262623 Mn\n0.500000 0.612721 0.757708 Mn\n0.500000 0.487065 0.423162 Mn\n0.500000 0.428311 0.828021 Mn\n0.000000 0.071689 0.328021 Mn\n0.000000 0.351074 0.526038 Mn\n0.000000 0.928311 0.671979 Mn\n0.000000 0.569750 0.059324 Mn\n0.000000 0.112721 0.742292 Mn\n0.000000 0.987065 0.076838 Mn\n0.000000 0.286882 0.237377 Mn\n0.000000 0.012935 0.923162 Mn\n0.500000 0.851074 0.973962 Mn\n0.500000 0.387279 0.242292 Mn\n0.500000 0.069750 0.440676 Mn\n0.000000 0.648926 0.473962 Mn\n0.000000 0.757357 0.958517 Mn\n0.000000 0.311419 0.820227 Si\n0.733671 0.096726 0.606751 Si\n0.500000 0.745884 0.847500 Si\n0.272816 0.611509 0.328487 Si\n0.500000 0.987389 0.084495 Si\n0.742043 0.338051 0.386175 Si\n0.257957 0.338051 0.386175 Si\n0.000000 0.754116 0.347500 Si\n0.500000 0.018843 0.737223 Si\n0.257957 0.661949 0.613825 Si\n0.000000 0.184294 0.463422 Si\n0.766329 0.403274 0.106751 Si\n0.272816 0.388491 0.671513 Si\n0.757957 0.838051 0.113825 Si\n0.500000 0.811419 0.679773 Si\n0.233671 0.596726 0.893249 Si\n0.766329 0.596726 0.893249 Si\n0.000000 0.481157 0.237223 Si\n0.727184 0.611509 0.328487 Si\n0.727184 0.388491 0.671513 Si\n0.757957 0.161949 0.886175 Si\n0.000000 0.815706 0.536578 Si\n0.500000 0.188581 0.320227 Si\n0.233671 0.403274 0.106751 Si\n0.500000 0.684294 0.036578 Si\n0.242043 0.161949 0.886175 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.012611 0.915505 Si\n0.742043 0.661949 0.613825 Si\n0.266329 0.903274 0.393249 Si\n0.772816 0.888491 0.828487 Si\n0.000000 0.688581 0.179773 Si\n0.500000 0.981157 0.262777 Si\n0.000000 0.245884 0.652500 Si\n0.242043 0.838051 0.113825 Si\n0.000000 0.518843 0.762777 Si\n0.266329 0.096726 0.606751 Si\n0.772816 0.111509 0.171513 Si\n0.733671 0.903274 0.393249 Si\n0.500000 0.315706 0.963422 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.512611 0.584495 Si\n0.500000 0.254116 0.152500 Si\n0.227184 0.888491 0.828487 Si\n0.227184 0.111509 0.171513 Si\n0.000000 0.487389 0.415505 Si\n",
"nsites": 74,
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"elements": [
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],
"chemical_system": "Mn-Si",
"density": 4.9464671670985805,
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"volume": 950.1032996262649,
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"formula_full": "Mn28 Si46",
"formula_reduced": "Mn14Si23",
"formula_anonymous": "A14B23",
"energy": -491.6625882,
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"spacegroup": 58
},
{
"id": "mp-1218342",
"created_at": "2022-09-04T14:42:11.873582Z",
"structure_string": "Sr2 Cd2 Sn2\n1.0\n-5.112117 0.000000 0.000000\n-2.556059 -3.990112 4.280135\n2.556059 4.145446 4.428612\nSr Cd Sn\n2 2 2\ndirect\n0.747846 0.708720 0.204412 Sr\n0.252154 0.291280 0.795588 Sr\n0.559601 0.279932 0.399135 Cd\n0.440399 0.720068 0.600865 Cd\n0.052022 0.110432 0.214476 Sn\n0.947978 0.889568 0.785524 Sn\n",
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"elements": [
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],
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{
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}