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{
"id": "mp-765675",
"created_at": "2022-09-04T14:43:52.557343Z",
"structure_string": "Na4 Ni6 O10\n1.0\n-4.448181 -2.635340 0.044146\n-0.006063 3.437112 5.057373\n-1.444444 4.414241 -5.134790\nNa Ni O\n4 6 10\ndirect\n0.800538 0.099180 0.605405 Na\n0.599462 0.700820 0.194595 Na\n0.406707 0.303201 0.806137 Na\n0.993293 0.496799 0.993863 Na\n0.800525 0.602388 0.593497 Ni\n0.599475 0.197612 0.206503 Ni\n0.402784 0.800374 0.793731 Ni\n0.200000 0.400000 0.400000 Ni\n0.200000 0.900000 0.400000 Ni\n0.997216 0.999626 0.006269 Ni\n0.934282 0.084786 0.308984 O\n0.922783 0.533017 0.319012 O\n0.694070 0.108736 0.919618 O\n0.705930 0.691264 0.880382 O\n0.477217 0.266983 0.480988 O\n0.465718 0.715214 0.491016 O\n0.270923 0.318256 0.127982 O\n0.276589 0.875306 0.100586 O\n0.129077 0.481744 0.672018 O\n0.123411 0.924694 0.699414 O\n",
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{
"id": "mp-8832",
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"structure_string": "Tb1 Cr2 Si2\n1.0\n-1.929046 1.929046 5.353879\n1.929046 -1.929046 5.353879\n1.929046 1.929046 -5.353879\nTb Cr Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.250000 0.500000 Cr\n0.250000 0.750000 0.500000 Cr\n0.615856 0.615856 0.000000 Si\n0.384144 0.384144 0.000000 Si\n",
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"formula_full": "Tb1 Cr2 Si2",
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"updated_at": "2021-11-28T01:36:22.953000Z",
"spacegroup": 139
},
{
"id": "mp-1187807",
"created_at": "2022-09-04T14:43:52.743498Z",
"structure_string": "U2 Sb6\n1.0\n3.171248 -5.492762 0.000000\n3.171248 5.492762 0.000000\n0.000000 0.000000 5.905669\nU Sb\n2 6\ndirect\n0.333333 0.666667 0.750000 U\n0.666667 0.333333 0.250000 U\n0.172315 0.344629 0.250000 Sb\n0.655371 0.827685 0.250000 Sb\n0.172315 0.827685 0.250000 Sb\n0.827685 0.655371 0.750000 Sb\n0.344629 0.172315 0.750000 Sb\n0.827685 0.172315 0.750000 Sb\n",
"nsites": 8,
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"density": 9.738649751269518,
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"formula_full": "U2 Sb6",
"formula_reduced": "USb3",
"formula_anonymous": "AB3",
"energy": -49.59868511,
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"updated_at": "2021-11-28T01:36:18.911000Z",
"spacegroup": 194
},
{
"id": "mp-1650354",
"created_at": "2022-09-04T14:43:52.744802Z",
"structure_string": "Sr8 La2 Mn10 O30\n1.0\n3.926486 -0.000801 3.859386\n-7.871759 7.703099 7.736072\n-3.928014 -7.698287 0.003130\nSr La Mn O\n8 2 10 30\ndirect\n0.600991 0.200264 0.201163 Sr\n0.601064 0.700914 0.201618 Sr\n0.400615 0.300203 0.799720 Sr\n0.398537 0.798447 0.797357 Sr\n0.202079 0.401801 0.402696 Sr\n0.201180 0.899326 0.399855 Sr\n0.796958 0.099085 0.597830 Sr\n0.799239 0.600572 0.599827 Sr\n0.997554 0.997034 0.997261 La\n0.000108 0.501095 0.002146 La\n0.001647 0.249175 0.000340 Mn\n0.200158 0.651036 0.401160 Mn\n0.601146 0.949268 0.199138 Mn\n0.397833 0.049754 0.796913 Mn\n0.398887 0.550311 0.800890 Mn\n0.000280 0.749677 0.999780 Mn\n0.800738 0.348979 0.599918 Mn\n0.799479 0.849161 0.597280 Mn\n0.199045 0.151134 0.400695 Mn\n0.599870 0.450649 0.202715 Mn\n0.505658 0.993311 0.993487 O\n0.494262 0.504976 0.004559 O\n0.995279 0.252762 0.502713 O\n0.001807 0.749669 0.499838 O\n0.502293 0.251649 0.501186 O\n0.501618 0.749145 0.499625 O\n0.898788 0.304698 0.806787 O\n0.903565 0.802242 0.803072 O\n0.100151 0.196826 0.196641 O\n0.098750 0.697319 0.196667 O\n0.698250 0.407981 0.407258 O\n0.704293 0.899649 0.399566 O\n0.300241 0.096240 0.595235 O\n0.296459 0.598709 0.598921 O\n0.599626 0.454829 0.714909 O\n0.615037 0.946001 0.701685 O\n0.402969 0.043564 0.283558 O\n0.388054 0.552026 0.294814 O\n0.899015 0.045889 0.286552 O\n0.899636 0.552321 0.293592 O\n0.099031 0.453444 0.712387 O\n0.099659 0.947299 0.704863 O\n0.205352 0.144262 0.898400 O\n0.193317 0.648247 0.902030 O\n0.790729 0.359034 0.104880 O\n0.807657 0.850416 0.096456 O\n0.297068 0.356762 0.103023 O\n0.296091 0.850006 0.095729 O\n0.704738 0.143949 0.900181 O\n0.703202 0.648888 0.903085 O\n",
"nsites": 50,
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"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr",
"density": 5.703937187885056,
"density_atomic": 0.08552696950951294,
"volume": 584.610916144277,
"volume_molar": 7.041218453706785,
"formula_full": "Sr8 La2 Mn10 O30",
"formula_reduced": "Sr4LaMn5O15",
"formula_anonymous": "AB4C5D15",
"energy": -392.3003371,
"energy_per_atom": -7.846006741999999,
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"updated_at": "2021-11-28T01:36:20.602000Z",
"spacegroup": 1
},
{
"id": "mp-1069079",
"created_at": "2022-09-04T14:43:49.487567Z",
"structure_string": "Fe2 Bi2 O6\n1.0\n0.000000 -0.000001 4.879828\n3.751414 3.751413 -0.000001\n-3.751417 3.751416 -0.000001\nFe Bi O\n2 2 6\ndirect\n0.476167 0.000000 0.500001 Fe\n0.476163 0.500000 0.000000 Fe\n0.048707 0.000000 0.000000 Bi\n0.048707 0.500000 0.499999 Bi\n0.856306 0.500000 0.000000 O\n0.856303 0.000000 0.500000 O\n0.330413 0.249999 0.250001 O\n0.330412 0.750001 0.749999 O\n0.330412 0.249999 0.749998 O\n0.330412 0.750002 0.250001 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Fe-O",
"density": 7.564040948115276,
"density_atomic": 0.07280735743674031,
"volume": 137.3487563902953,
"volume_molar": 8.271335441933077,
"formula_full": "Fe2 Bi2 O6",
"formula_reduced": "FeBiO3",
"formula_anonymous": "ABC3",
"energy": -70.88385497,
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"band_gap": 1.4197999999999995,
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"updated_at": "2021-11-28T01:36:25.429000Z",
"spacegroup": 99
},
{
"id": "mp-1176181",
"created_at": "2022-09-04T14:43:52.585695Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.985108 0.000000 0.000000\n-1.326910 4.935871 0.000000\n-1.080551 -0.877493 19.546896\nLi Mn Co O\n9 2 5 16\ndirect\n0.327718 0.570745 0.064597 Li\n0.935117 0.688888 0.188405 Li\n0.562849 0.811227 0.313088 Li\n0.188261 0.937835 0.437619 Li\n0.812876 0.065293 0.561300 Li\n0.444681 0.184449 0.689667 Li\n0.058450 0.302681 0.813419 Li\n0.659611 0.428477 0.930266 Li\n0.393472 0.892654 0.874847 Li\n0.992928 0.001190 0.996975 Mn\n0.121465 0.626763 0.626482 Mn\n0.618695 0.117626 0.125542 Co\n0.252355 0.247118 0.249296 Co\n0.875805 0.375759 0.374413 Co\n0.496952 0.501021 0.499602 Co\n0.766202 0.753169 0.755950 Co\n0.621162 0.243176 0.033012 O\n0.307930 0.383286 0.157138 O\n0.894449 0.514859 0.283144 O\n0.513588 0.640036 0.408525 O\n0.132742 0.764504 0.533714 O\n0.805596 0.887638 0.662817 O\n0.433616 0.004183 0.778593 O\n0.037624 0.160091 0.914319 O\n0.943436 0.864268 0.092716 O\n0.615553 0.986790 0.215551 O\n0.235979 0.109668 0.339853 O\n0.854887 0.234889 0.464626 O\n0.431557 0.354390 0.589659 O\n0.076363 0.488091 0.716964 O\n0.716434 0.599377 0.834316 O\n0.371642 0.759858 0.973587 O\n",
"nsites": 32,
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"elements": [
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],
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"density_atomic": 0.11110876667523265,
"volume": 288.00607690601925,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.81717448,
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"updated_at": "2021-11-28T01:36:21.022000Z",
"spacegroup": 1
},
{
"id": "mp-862796",
"created_at": "2022-09-04T14:43:52.789147Z",
"structure_string": "Pu4 S6\n1.0\n6.430196 -3.491142 0.000000\n6.430196 3.491142 0.000000\n4.534753 0.000000 5.742082\nPu S\n4 6\ndirect\n0.852296 0.852296 0.852296 Pu\n0.647704 0.647704 0.647704 Pu\n0.352296 0.352296 0.352296 Pu\n0.147704 0.147704 0.147704 Pu\n0.250000 0.543833 0.956167 S\n0.543833 0.956167 0.250000 S\n0.956167 0.250000 0.543833 S\n0.043833 0.750000 0.456167 S\n0.456167 0.043833 0.750000 S\n0.750000 0.456167 0.043833 S\n",
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"volume": 257.8048661781678,
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"formula_full": "Pu4 S6",
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{
"id": "mp-1202605",
"created_at": "2022-09-04T14:43:52.608814Z",
"structure_string": "Nd52 Ga14 Co20\n1.0\n11.950750 0.000000 0.000000\n0.000000 11.950750 0.000000\n0.000000 0.000000 15.430044\nNd Ga Co\n52 14 20\ndirect\n0.574413 0.706388 0.881659 Nd\n0.425587 0.293612 0.881659 Nd\n0.925587 0.206388 0.881659 Nd\n0.074413 0.793612 0.881659 Nd\n0.706388 0.425587 0.881659 Nd\n0.293612 0.574413 0.881659 Nd\n0.206388 0.074413 0.881659 Nd\n0.793612 0.925587 0.881659 Nd\n0.425587 0.293612 0.118341 Nd\n0.574413 0.706388 0.118341 Nd\n0.074413 0.793612 0.118341 Nd\n0.925587 0.206388 0.118341 Nd\n0.293612 0.574413 0.118341 Nd\n0.706388 0.425587 0.118341 Nd\n0.793612 0.925587 0.118341 Nd\n0.206388 0.074413 0.118341 Nd\n0.706207 0.580622 0.687434 Nd\n0.293793 0.419378 0.687434 Nd\n0.793793 0.080622 0.687434 Nd\n0.206207 0.919378 0.687434 Nd\n0.580622 0.293793 0.687434 Nd\n0.419378 0.706207 0.687434 Nd\n0.080622 0.206207 0.687434 Nd\n0.919378 0.793793 0.687434 Nd\n0.293793 0.419378 0.312566 Nd\n0.706207 0.580622 0.312566 Nd\n0.206207 0.919378 0.312566 Nd\n0.793793 0.080622 0.312566 Nd\n0.419378 0.706207 0.312566 Nd\n0.580622 0.293793 0.312566 Nd\n0.919378 0.793793 0.312566 Nd\n0.080622 0.206207 0.312566 Nd\n0.585784 0.704441 0.500000 Nd\n0.414216 0.295559 0.500000 Nd\n0.914216 0.204441 0.500000 Nd\n0.085784 0.795559 0.500000 Nd\n0.704441 0.414216 0.500000 Nd\n0.295559 0.585784 0.500000 Nd\n0.204441 0.085784 0.500000 Nd\n0.795559 0.914216 0.500000 Nd\n0.341031 0.841031 0.000000 Nd\n0.658969 0.158969 0.000000 Nd\n0.158969 0.341031 0.000000 Nd\n0.841031 0.658969 0.000000 Nd\n0.000000 0.500000 0.615292 Nd\n0.500000 0.000000 0.615292 Nd\n0.000000 0.500000 0.384708 Nd\n0.500000 0.000000 0.384708 Nd\n0.000000 0.500000 0.842704 Nd\n0.500000 0.000000 0.842704 Nd\n0.000000 0.500000 0.157296 Nd\n0.500000 0.000000 0.157296 Nd\n0.162246 0.662246 0.707055 Ga\n0.837754 0.337754 0.707055 Ga\n0.337754 0.162246 0.707055 Ga\n0.662246 0.837754 0.707055 Ga\n0.837754 0.337754 0.292945 Ga\n0.162246 0.662246 0.292945 Ga\n0.662246 0.837754 0.292945 Ga\n0.337754 0.162246 0.292945 Ga\n0.347520 0.847520 0.500000 Ga\n0.652480 0.152480 0.500000 Ga\n0.152480 0.347520 0.500000 Ga\n0.847520 0.652480 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.305030 0.805030 0.820306 Co\n0.694970 0.194970 0.820306 Co\n0.194970 0.305030 0.820306 Co\n0.805030 0.694970 0.820306 Co\n0.694970 0.194970 0.179694 Co\n0.305030 0.805030 0.179694 Co\n0.805030 0.694970 0.179694 Co\n0.194970 0.305030 0.179694 Co\n0.092398 0.592398 0.000000 Co\n0.907602 0.407602 0.000000 Co\n0.407602 0.092398 0.000000 Co\n0.592398 0.907602 0.000000 Co\n0.500000 0.500000 0.591680 Co\n0.000000 0.000000 0.591680 Co\n0.500000 0.500000 0.408320 Co\n0.000000 0.000000 0.408320 Co\n0.500000 0.500000 0.771821 Co\n0.000000 0.000000 0.771821 Co\n0.500000 0.500000 0.228179 Co\n0.000000 0.000000 0.228179 Co\n",
"nsites": 86,
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"elements": [
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],
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"density": 7.275461159456849,
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"volume": 2203.7254505281,
"volume_molar": 15.431563790086782,
"formula_full": "Nd52 Ga14 Co20",
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"formula_anonymous": "A7B10C26",
"energy": -453.28914258,
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},
{
"id": "mp-777195",
"created_at": "2022-09-04T14:43:51.669642Z",
"structure_string": "Li1 Fe7 O6 F10\n1.0\n11.360896 0.000000 0.000000\n0.000000 4.596928 0.000000\n0.000000 0.065644 5.119771\nLi Fe O F\n1 7 6 10\ndirect\n0.328197 0.500000 0.000000 Li\n0.161214 0.500000 0.500000 Fe\n0.434706 0.000000 0.500000 Fe\n0.674252 0.500000 0.500000 Fe\n0.920025 0.000000 0.500000 Fe\n0.085734 0.000000 0.000000 Fe\n0.568408 0.000000 0.000000 Fe\n0.826373 0.500000 0.000000 Fe\n0.058689 0.221155 0.677884 O\n0.558528 0.232383 0.681888 O\n0.809392 0.280699 0.685257 O\n0.058689 0.778845 0.322116 O\n0.558528 0.767617 0.318112 O\n0.809392 0.719301 0.314743 O\n0.305943 0.259083 0.649597 F\n0.305943 0.740917 0.350403 F\n0.192078 0.274546 0.168905 F\n0.438964 0.235429 0.173194 F\n0.691362 0.264705 0.171326 F\n0.944480 0.236395 0.165676 F\n0.192078 0.725454 0.831095 F\n0.438964 0.764571 0.826806 F\n0.691362 0.735295 0.828674 F\n0.944480 0.763605 0.834324 F\n",
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{
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.939359 0.000000 0.000000\n-0.359792 5.931293 0.000000\n-0.265469 -0.207862 16.195750\nLi Mn Co O\n9 2 5 16\ndirect\n0.997167 0.245212 0.882061 Li\n0.500000 0.500000 0.000000 Li\n0.002833 0.754788 0.117939 Li\n0.501505 0.999397 0.748817 Li\n0.999348 0.750275 0.625200 Li\n0.500000 0.500000 0.500000 Li\n0.000652 0.249725 0.374800 Li\n0.498495 0.000603 0.251183 Li\n0.500000 0.000000 0.000000 Li\n0.996441 0.755394 0.879177 Mn\n0.003559 0.244606 0.120823 Mn\n0.508016 0.497800 0.251061 Co\n0.000200 0.749929 0.375107 Co\n0.500000 0.000000 0.500000 Co\n0.999800 0.250071 0.624893 Co\n0.491984 0.502200 0.748939 Co\n0.476610 0.525834 0.869240 O\n0.004580 0.746215 0.991212 O\n0.481349 0.029870 0.126050 O\n0.027259 0.263016 0.744648 O\n0.527734 0.011759 0.618982 O\n0.027022 0.761647 0.494215 O\n0.525913 0.513028 0.369878 O\n0.032654 0.264773 0.245484 O\n0.518651 0.970130 0.873950 O\n0.995420 0.253785 0.008788 O\n0.523390 0.474166 0.130760 O\n0.967346 0.735227 0.754516 O\n0.474087 0.486972 0.630122 O\n0.972978 0.238353 0.505785 O\n0.472266 0.988241 0.381018 O\n0.972741 0.736984 0.255352 O\n",
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}