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{
"id": "mp-557814",
"created_at": "2022-09-04T14:42:03.922568Z",
"structure_string": "Si48 O96\n1.0\n13.191978 0.000000 0.000000\n0.000000 13.191978 0.000000\n0.000000 0.000000 13.191978\nSi O\n48 96\ndirect\n0.631609 0.380684 0.889177 Si\n0.119316 0.868391 0.610823 Si\n0.110823 0.631609 0.380684 Si\n0.380684 0.110823 0.631609 Si\n0.868391 0.610823 0.880684 Si\n0.631609 0.380684 0.110823 Si\n0.610823 0.880684 0.868391 Si\n0.119316 0.868391 0.389177 Si\n0.389177 0.880684 0.131609 Si\n0.619316 0.110823 0.368391 Si\n0.119316 0.131609 0.610823 Si\n0.880684 0.868391 0.610823 Si\n0.868391 0.610823 0.119316 Si\n0.380684 0.889177 0.368391 Si\n0.610823 0.880684 0.131609 Si\n0.880684 0.131609 0.389177 Si\n0.389177 0.880684 0.868391 Si\n0.131609 0.389177 0.880684 Si\n0.610823 0.119316 0.131609 Si\n0.631609 0.619316 0.110823 Si\n0.380684 0.110823 0.368391 Si\n0.631609 0.619316 0.889177 Si\n0.368391 0.380684 0.889177 Si\n0.119316 0.131609 0.389177 Si\n0.619316 0.889177 0.368391 Si\n0.389177 0.119316 0.868391 Si\n0.131609 0.389177 0.119316 Si\n0.368391 0.380684 0.110823 Si\n0.368391 0.619316 0.110823 Si\n0.610823 0.119316 0.868391 Si\n0.368391 0.619316 0.889177 Si\n0.868391 0.389177 0.119316 Si\n0.880684 0.868391 0.389177 Si\n0.889177 0.631609 0.380684 Si\n0.110823 0.368391 0.619316 Si\n0.380684 0.889177 0.631609 Si\n0.131609 0.610823 0.119316 Si\n0.389177 0.119316 0.131609 Si\n0.619316 0.110823 0.631609 Si\n0.868391 0.389177 0.880684 Si\n0.889177 0.368391 0.380684 Si\n0.110823 0.631609 0.619316 Si\n0.131609 0.610823 0.880684 Si\n0.880684 0.131609 0.610823 Si\n0.889177 0.368391 0.619316 Si\n0.619316 0.889177 0.631609 Si\n0.110823 0.368391 0.380684 Si\n0.889177 0.631609 0.619316 Si\n0.103705 0.666461 0.000000 O\n0.500000 0.100244 0.912089 O\n0.399756 0.000000 0.587911 O\n0.622007 0.250000 0.122007 O\n0.250000 0.385747 0.885747 O\n0.250000 0.877993 0.377993 O\n0.114253 0.750000 0.385747 O\n0.399756 0.000000 0.412089 O\n0.622007 0.750000 0.122007 O\n0.833539 0.396295 0.500000 O\n0.750000 0.614253 0.885747 O\n0.250000 0.614253 0.114253 O\n0.877993 0.622007 0.250000 O\n0.622007 0.250000 0.877993 O\n0.587911 0.399756 0.000000 O\n0.103705 0.333539 0.000000 O\n0.500000 0.166461 0.603705 O\n0.250000 0.877993 0.622007 O\n0.500000 0.100244 0.087911 O\n0.750000 0.877993 0.377993 O\n0.600244 0.000000 0.412089 O\n0.000000 0.412089 0.600244 O\n0.750000 0.122007 0.622007 O\n0.250000 0.122007 0.377993 O\n0.885747 0.750000 0.614253 O\n0.912089 0.500000 0.100244 O\n0.622007 0.750000 0.877993 O\n0.250000 0.122007 0.622007 O\n0.500000 0.833539 0.603705 O\n0.122007 0.377993 0.750000 O\n0.877993 0.377993 0.250000 O\n0.377993 0.250000 0.877993 O\n0.122007 0.377993 0.250000 O\n0.087911 0.500000 0.100244 O\n0.000000 0.103705 0.333539 O\n0.899756 0.912089 0.500000 O\n0.614253 0.885747 0.750000 O\n0.333539 0.000000 0.896295 O\n0.122007 0.622007 0.750000 O\n0.114253 0.250000 0.614253 O\n0.000000 0.412089 0.399756 O\n0.666461 0.000000 0.896295 O\n0.600244 0.000000 0.587911 O\n0.750000 0.385747 0.885747 O\n0.500000 0.833539 0.396295 O\n0.896295 0.333539 0.000000 O\n0.377993 0.750000 0.877993 O\n0.377993 0.250000 0.122007 O\n0.750000 0.122007 0.377993 O\n0.166461 0.603705 0.500000 O\n0.885747 0.250000 0.385747 O\n0.122007 0.622007 0.250000 O\n0.500000 0.899756 0.912089 O\n0.000000 0.896295 0.333539 O\n0.385747 0.114253 0.750000 O\n0.666461 0.000000 0.103705 O\n0.385747 0.114253 0.250000 O\n0.087911 0.500000 0.899756 O\n0.500000 0.166461 0.396295 O\n0.587911 0.600244 0.000000 O\n0.603705 0.500000 0.166461 O\n0.100244 0.087911 0.500000 O\n0.114253 0.250000 0.385747 O\n0.377993 0.750000 0.122007 O\n0.833539 0.603705 0.500000 O\n0.885747 0.750000 0.385747 O\n0.250000 0.614253 0.885747 O\n0.000000 0.587911 0.600244 O\n0.912089 0.500000 0.899756 O\n0.166461 0.396295 0.500000 O\n0.000000 0.896295 0.666461 O\n0.396295 0.500000 0.833539 O\n0.614253 0.114253 0.750000 O\n0.614253 0.885747 0.250000 O\n0.614253 0.114253 0.250000 O\n0.877993 0.377993 0.750000 O\n0.500000 0.899756 0.087911 O\n0.877993 0.622007 0.750000 O\n0.899756 0.087911 0.500000 O\n0.750000 0.877993 0.622007 O\n0.385747 0.885747 0.750000 O\n0.385747 0.885747 0.250000 O\n0.100244 0.912089 0.500000 O\n0.412089 0.399756 0.000000 O\n0.114253 0.750000 0.614253 O\n0.000000 0.103705 0.666461 O\n0.750000 0.385747 0.114253 O\n0.412089 0.600244 0.000000 O\n0.750000 0.614253 0.114253 O\n0.333539 0.000000 0.103705 O\n0.000000 0.587911 0.399756 O\n0.250000 0.385747 0.114253 O\n0.603705 0.500000 0.833539 O\n0.396295 0.500000 0.166461 O\n0.885747 0.250000 0.614253 O\n0.896295 0.666461 0.000000 O\n",
"nsites": 144,
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"elements": [
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],
"chemical_system": "O-Si",
"density": 2.0860349747839497,
"density_atomic": 0.0627238542486471,
"volume": 2295.777288002131,
"volume_molar": 9.60103748747215,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1104.26237476,
"energy_per_atom": -7.6684887136111115,
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"energy_uncorrected": -1038.31037476,
"band_gap": 1.0636,
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"updated_at": "2021-11-28T01:35:38.171000Z",
"spacegroup": 223
},
{
"id": "mp-1079332",
"created_at": "2022-09-04T14:42:03.924358Z",
"structure_string": "Hf2 Cu2 Si2 As2\n1.0\n3.654629 0.000000 0.000000\n0.000000 3.654629 0.000000\n0.000000 0.000000 9.571473\nHf Cu Si As\n2 2 2 2\ndirect\n0.000000 0.500000 0.780021 Hf\n0.500000 0.000000 0.219979 Hf\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.500000 0.318510 As\n0.500000 0.000000 0.681490 As\n",
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"elements": [
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"Si",
"As"
],
"chemical_system": "As-Cu-Hf-Si",
"density": 8.963694972051636,
"density_atomic": 0.06257842324052128,
"volume": 127.83959048076137,
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"formula_full": "Hf2 Cu2 Si2 As2",
"formula_reduced": "HfCuSiAs",
"formula_anonymous": "ABCD",
"energy": -52.44605788,
"energy_per_atom": -6.555757235,
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"updated_at": "2021-11-28T01:35:35.459000Z",
"spacegroup": 129
},
{
"id": "mp-558897",
"created_at": "2022-09-04T14:42:03.931501Z",
"structure_string": "Li2 Mg2 In2 Mo6 O24\n1.0\n7.100470 0.000000 0.000000\n-1.755283 8.436410 0.000000\n-2.815680 -1.736279 9.364197\nLi Mg In Mo O\n2 2 2 6 24\ndirect\n0.462162 0.894698 0.202712 Li\n0.537838 0.105302 0.797288 Li\n0.040787 0.696925 0.992350 Mg\n0.959213 0.303075 0.007650 Mg\n0.746837 0.698116 0.404683 In\n0.253163 0.301884 0.595317 In\n0.517411 0.298378 0.119769 Mo\n0.994582 0.007144 0.748579 Mo\n0.198479 0.602292 0.334469 Mo\n0.005418 0.992856 0.251421 Mo\n0.482589 0.701622 0.880231 Mo\n0.801521 0.397708 0.665531 Mo\n0.162618 0.096599 0.425721 O\n0.837382 0.903401 0.574279 O\n0.942238 0.475431 0.851708 O\n0.556771 0.266887 0.645196 O\n0.261584 0.304197 0.034587 O\n0.139141 0.862180 0.181657 O\n0.510848 0.128619 0.203466 O\n0.232388 0.125548 0.737068 O\n0.352219 0.723977 0.012072 O\n0.952596 0.134869 0.140883 O\n0.649677 0.479715 0.254811 O\n0.860859 0.137820 0.818343 O\n0.047404 0.865131 0.859117 O\n0.057762 0.524569 0.148292 O\n0.060325 0.704485 0.425287 O\n0.752655 0.562234 0.580012 O\n0.489152 0.871381 0.796534 O\n0.443229 0.733113 0.354804 O\n0.738416 0.695803 0.965413 O\n0.647781 0.276023 0.987928 O\n0.767612 0.874452 0.262932 O\n0.350323 0.520285 0.745189 O\n0.939675 0.295515 0.574713 O\n0.247345 0.437766 0.419988 O\n",
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"elements": [
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"In",
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"O"
],
"chemical_system": "In-Li-Mg-Mo-O",
"density": 3.7055495955036912,
"density_atomic": 0.06417814860207759,
"volume": 560.9385871071171,
"volume_molar": 9.383475359096057,
"formula_full": "Li2 Mg2 In2 Mo6 O24",
"formula_reduced": "LiMgIn(MoO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -275.15508324,
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"updated_at": "2021-11-28T01:35:34.460000Z",
"spacegroup": 2
},
{
"id": "mp-1174601",
"created_at": "2022-09-04T14:42:03.935851Z",
"structure_string": "Li5 Mn2 Co1 O8\n1.0\n19.689961 -1.491157 0.000000\n19.689961 1.491157 0.000000\n19.577033 0.000000 2.580290\nLi Mn Co O\n5 2 1 8\ndirect\n0.130378 0.130378 0.130378 Li\n0.873099 0.873099 0.873099 Li\n0.622187 0.622187 0.622187 Li\n0.374698 0.374698 0.374698 Li\n0.500190 0.500190 0.500190 Li\n0.999694 0.999694 0.999694 Mn\n0.749897 0.749897 0.749897 Mn\n0.249833 0.249833 0.249833 Co\n0.187809 0.187809 0.187809 O\n0.936124 0.936124 0.936124 O\n0.685719 0.685719 0.685719 O\n0.433874 0.433874 0.433874 O\n0.063992 0.063992 0.063992 O\n0.812056 0.812056 0.812056 O\n0.565573 0.565573 0.565573 O\n0.314877 0.314877 0.314877 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.6331080469945927,
"density_atomic": 0.1055974036476263,
"volume": 151.51887685980677,
"volume_molar": 5.702925026542895,
"formula_full": "Li5 Mn2 Co1 O8",
"formula_reduced": "Li5Mn2CoO8",
"formula_anonymous": "AB2C5D8",
"energy": -103.0882837,
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"updated_at": "2021-11-28T01:35:36.777000Z",
"spacegroup": 160
},
{
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"structure_string": "K2 V1 Cl6\n1.0\n0.000000 4.969089 4.969089\n4.969089 0.000000 4.969089\n4.969089 4.969089 0.000000\nK V Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 V\n0.766312 0.233688 0.233688 Cl\n0.233688 0.766312 0.766312 Cl\n0.233688 0.766312 0.233688 Cl\n0.766312 0.233688 0.766312 Cl\n0.233688 0.233688 0.766312 Cl\n0.766312 0.766312 0.233688 Cl\n",
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"volume": 245.39195562733215,
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"formula_full": "K2 V1 Cl6",
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"spacegroup": 225
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{
"id": "mp-1521158",
"created_at": "2022-09-04T14:42:04.031250Z",
"structure_string": "Ba1 Ca1 Eu1 Sb1 O6\n1.0\n0.000000 -4.257513 -4.257513\n4.257513 0.000000 -4.257513\n4.257513 -4.257513 0.000000\nBa Ca Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Sb\n0.734765 0.265235 0.265235 O\n0.265235 0.734765 0.734765 O\n0.734765 0.265235 0.734765 O\n0.265235 0.734765 0.265235 O\n0.734765 0.734765 0.265235 O\n0.265235 0.265235 0.734765 O\n",
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],
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"density_atomic": 0.0647891162703554,
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"formula_full": "Ba1 Ca1 Eu1 Sb1 O6",
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"updated_at": "2021-11-28T01:35:31.577000Z",
"spacegroup": 216
},
{
"id": "mp-1225714",
"created_at": "2022-09-04T14:42:03.942598Z",
"structure_string": "Fe30 Si6 As6\n1.0\n5.924819 3.418653 0.000000\n-5.924819 3.418653 0.000000\n0.000000 0.097087 12.465267\nFe Si As\n30 6 6\ndirect\n0.999939 0.999939 0.448176 Fe\n0.997214 0.997214 0.952158 Fe\n0.628342 0.628342 0.716108 Fe\n0.998860 0.369113 0.715218 Fe\n0.369113 0.998860 0.715218 Fe\n0.371610 0.371610 0.210501 Fe\n0.001479 0.635003 0.209025 Fe\n0.635003 0.001479 0.209025 Fe\n0.315066 0.315066 0.824436 Fe\n0.996246 0.681229 0.826487 Fe\n0.681229 0.996246 0.826487 Fe\n0.684896 0.684896 0.322242 Fe\n0.000312 0.316968 0.321980 Fe\n0.316968 0.000312 0.321980 Fe\n0.279427 0.279427 0.618566 Fe\n0.999082 0.721367 0.619176 Fe\n0.721367 0.999082 0.619176 Fe\n0.726716 0.726716 0.116409 Fe\n0.995396 0.289817 0.115778 Fe\n0.289817 0.995396 0.115778 Fe\n0.667581 0.333352 0.599366 Fe\n0.333352 0.667581 0.599366 Fe\n0.336597 0.668718 0.088640 Fe\n0.668718 0.336597 0.088640 Fe\n0.644468 0.644468 0.917366 Fe\n0.987744 0.355745 0.915768 Fe\n0.355745 0.987744 0.915768 Fe\n0.361909 0.361909 0.408547 Fe\n0.999170 0.637681 0.408512 Fe\n0.637681 0.999170 0.408512 Fe\n0.001430 0.667099 0.015392 Si\n0.667099 0.001430 0.015392 Si\n0.664700 0.330605 0.796655 Si\n0.330605 0.664700 0.796655 Si\n0.333604 0.667874 0.287276 Si\n0.667874 0.333604 0.287276 Si\n0.999677 0.999677 0.753262 As\n0.002699 0.002699 0.248564 As\n0.665017 0.665017 0.515921 As\n0.000483 0.334811 0.515328 As\n0.334811 0.000483 0.515328 As\n0.330956 0.330956 0.014544 As\n",
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"formula_full": "Fe30 Si6 As6",
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{
"id": "mp-1076695",
"created_at": "2022-09-04T14:42:03.949209Z",
"structure_string": "Sr28 Ca4 Ti32 O80\n1.0\n-0.006286 -0.019905 11.257465\n11.232570 0.001312 -0.006349\n-5.612366 15.722474 -5.653885\nSr Ca Ti O\n28 4 32 80\ndirect\n0.307402 0.059486 0.619832 Sr\n0.305865 0.558789 0.619058 Sr\n0.806956 0.057542 0.618245 Sr\n0.804757 0.563342 0.116853 Sr\n0.806401 0.559382 0.619132 Sr\n0.189558 0.439215 0.384781 Sr\n0.186353 0.440529 0.880451 Sr\n0.192355 0.939984 0.387896 Sr\n0.187034 0.940423 0.879579 Sr\n0.691706 0.440645 0.386909 Sr\n0.688641 0.440688 0.882368 Sr\n0.688670 0.936986 0.384769 Sr\n0.688377 0.939492 0.880426 Sr\n0.059042 0.303967 0.116459 Sr\n0.055659 0.309366 0.618960 Sr\n0.055704 0.808883 0.617851 Sr\n0.558164 0.303283 0.113277 Sr\n0.556174 0.310627 0.620498 Sr\n0.557396 0.802530 0.115331 Sr\n0.556813 0.808937 0.618945 Sr\n0.443362 0.197323 0.388277 Sr\n0.437626 0.188980 0.881034 Sr\n0.439333 0.698559 0.385458 Sr\n0.437979 0.689967 0.881478 Sr\n0.937712 0.192591 0.385390 Sr\n0.937996 0.189341 0.882180 Sr\n0.939271 0.695906 0.383263 Sr\n0.935762 0.687730 0.879659 Sr\n0.304750 0.059735 0.102746 Ca\n0.308095 0.563379 0.104911 Ca\n0.800793 0.057829 0.104935 Ca\n0.059333 0.791131 0.104334 Ca\n0.001244 0.998531 0.001920 Ti\n0.998100 0.000725 0.500283 Ti\n0.999588 0.499339 0.001348 Ti\n0.997415 0.499496 0.499858 Ti\n0.499611 0.998816 0.999906 Ti\n0.498577 0.002287 0.501750 Ti\n0.498608 0.498134 0.999899 Ti\n0.497748 0.501333 0.501102 Ti\n0.248915 0.251047 0.999673 Ti\n0.248092 0.249524 0.501471 Ti\n0.248639 0.750825 0.999401 Ti\n0.247770 0.749383 0.500489 Ti\n0.749873 0.248996 0.999738 Ti\n0.746930 0.249527 0.501351 Ti\n0.750855 0.751695 0.001666 Ti\n0.746965 0.748523 0.499990 Ti\n0.107144 0.096597 0.245548 Ti\n0.116699 0.117655 0.750776 Ti\n0.115835 0.612348 0.248587 Ti\n0.124713 0.617339 0.750192 Ti\n0.607514 0.113131 0.248153 Ti\n0.618278 0.117023 0.751114 Ti\n0.612343 0.614005 0.248334 Ti\n0.625539 0.617139 0.751227 Ti\n0.369168 0.396540 0.247435 Ti\n0.375160 0.384152 0.751500 Ti\n0.358818 0.892342 0.245902 Ti\n0.366498 0.883416 0.750757 Ti\n0.864818 0.386634 0.248868 Ti\n0.875450 0.382818 0.751220 Ti\n0.859162 0.892412 0.248212 Ti\n0.867738 0.882989 0.751198 Ti\n0.121056 0.123325 0.496747 O\n0.121452 0.120649 0.992928 O\n0.119020 0.620388 0.492568 O\n0.120213 0.622069 0.993802 O\n0.620046 0.122751 0.495859 O\n0.620679 0.119843 0.992110 O\n0.620773 0.623238 0.497615 O\n0.619900 0.620957 0.992507 O\n0.133918 0.384445 0.014466 O\n0.124626 0.376250 0.504058 O\n0.132431 0.881484 0.013748 O\n0.125369 0.877531 0.506339 O\n0.628971 0.377893 0.008438 O\n0.625313 0.378788 0.507414 O\n0.632013 0.882432 0.010245 O\n0.624453 0.877372 0.504895 O\n0.371054 0.123997 0.496856 O\n0.370096 0.120756 0.993866 O\n0.368584 0.621230 0.492165 O\n0.368458 0.620032 0.992652 O\n0.868324 0.121250 0.492991 O\n0.871547 0.118929 0.996043 O\n0.868918 0.620748 0.492164 O\n0.872343 0.623385 0.994971 O\n0.378203 0.380690 0.012065 O\n0.372596 0.376050 0.501633 O\n0.378845 0.881243 0.012124 O\n0.375331 0.878154 0.505205 O\n0.881250 0.379572 0.012815 O\n0.873878 0.376442 0.504731 O\n0.884720 0.881805 0.016963 O\n0.872603 0.874759 0.500264 O\n0.075816 0.090062 0.132665 O\n0.057965 0.075844 0.629005 O\n0.065334 0.594646 0.131700 O\n0.059112 0.577638 0.628621 O\n0.564268 0.085998 0.129572 O\n0.562729 0.077389 0.629784 O\n0.560379 0.580570 0.127491 O\n0.556359 0.576730 0.629480 O\n0.437832 0.419551 0.366027 O\n0.429678 0.415035 0.872278 O\n0.428944 0.927701 0.367164 O\n0.432399 0.916227 0.872464 O\n0.932005 0.413394 0.368018 O\n0.933092 0.417205 0.873840 O\n0.939536 0.925856 0.367923 O\n0.933858 0.915367 0.873960 O\n0.316357 0.283919 0.134090 O\n0.311371 0.303983 0.629288 O\n0.311753 0.785452 0.130414 O\n0.312767 0.800152 0.629208 O\n0.811963 0.283861 0.132177 O\n0.811373 0.299967 0.629866 O\n0.809827 0.794836 0.131181 O\n0.815467 0.802579 0.629433 O\n0.181484 0.188585 0.364817 O\n0.185368 0.205934 0.873664 O\n0.181441 0.702602 0.368918 O\n0.181700 0.705911 0.872921 O\n0.672356 0.199637 0.369252 O\n0.689058 0.203568 0.873284 O\n0.671904 0.692555 0.369631 O\n0.686563 0.706033 0.873618 O\n0.445855 0.033791 0.239463 O\n0.496115 0.002763 0.753701 O\n0.453317 0.536053 0.239403 O\n0.496032 0.506183 0.755188 O\n0.947092 0.039328 0.239384 O\n0.997271 0.002426 0.755118 O\n0.977393 0.511563 0.247111 O\n0.995078 0.504771 0.753146 O\n0.223791 0.479534 0.250034 O\n0.245699 0.500172 0.752338 O\n0.193985 0.950014 0.240765 O\n0.246496 0.002597 0.752181 O\n0.729399 0.489979 0.248078 O\n0.745236 0.497890 0.752537 O\n0.716984 0.984633 0.251885 O\n0.746374 0.999773 0.752517 O\n",
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"elements": [
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],
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"density": 4.5341519184867485,
"density_atomic": 0.07247367103815597,
"volume": 1986.9284657070402,
"volume_molar": 8.309418680929603,
"formula_full": "Sr28 Ca4 Ti32 O80",
"formula_reduced": "Sr7CaTi8O20",
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"updated_at": "2021-11-28T01:35:33.682000Z",
"spacegroup": 1
},
{
"id": "mp-1175242",
"created_at": "2022-09-04T14:42:03.950923Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.036574 0.000000 0.000000\n0.292912 5.057815 0.000000\n0.894582 1.931749 14.482410\nLi Mn Co O\n7 4 1 12\ndirect\n0.748734 0.248753 0.500241 Li\n0.427050 0.580088 0.154090 Li\n0.057362 0.908690 0.844933 Li\n0.251266 0.751247 0.499759 Li\n0.942638 0.091310 0.155067 Li\n0.572950 0.419912 0.845910 Li\n0.000000 0.500000 0.000000 Li\n0.662614 0.833433 0.669934 Mn\n0.337386 0.166567 0.330066 Mn\n0.163005 0.333723 0.669686 Mn\n0.836995 0.666277 0.330314 Mn\n0.500000 0.000000 0.000000 Co\n0.236139 0.047350 0.590635 O\n0.902707 0.378607 0.252121 O\n0.542745 0.744319 0.925921 O\n0.733648 0.547857 0.590893 O\n0.397541 0.874227 0.255255 O\n0.016096 0.185000 0.928190 O\n0.266352 0.452143 0.409107 O\n0.983904 0.815000 0.071810 O\n0.602459 0.125773 0.744745 O\n0.763861 0.952650 0.409365 O\n0.457255 0.255681 0.074079 O\n0.097293 0.621393 0.747879 O\n",
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],
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
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{
"id": "mp-1213484",
"created_at": "2022-09-04T14:42:03.965548Z",
"structure_string": "Fe3 P6 H14 N3 O24\n1.0\n7.019457 0.032510 2.484319\n2.069557 7.893448 3.870447\n0.074164 0.022012 9.599185\nFe P H N O\n3 6 14 3 24\ndirect\n0.296105 0.287950 0.552830 Fe\n0.703895 0.712050 0.447170 Fe\n0.500000 0.500000 0.000000 Fe\n0.059245 0.451737 0.275351 P\n0.940755 0.548263 0.724649 P\n0.416752 0.655725 0.277538 P\n0.583248 0.344275 0.722462 P\n0.579783 0.121258 0.271124 P\n0.420217 0.878742 0.728876 P\n0.162364 0.033223 0.082686 H\n0.837636 0.966777 0.917314 H\n0.186758 0.215738 0.071221 H\n0.813242 0.784262 0.928779 H\n0.149477 0.207167 0.910780 H\n0.850523 0.792833 0.089220 H\n0.966197 0.205294 0.071407 H\n0.033803 0.794706 0.928593 H\n0.586240 0.033386 0.722697 H\n0.413760 0.966614 0.277303 H\n0.795546 0.445046 0.218558 H\n0.204454 0.554954 0.781442 H\n0.115394 0.747564 0.243455 H\n0.884606 0.252436 0.756545 H\n0.117392 0.164371 0.033594 N\n0.882608 0.835629 0.966406 N\n0.000000 0.000000 0.500000 N\n0.340180 0.519346 0.426531 O\n0.659820 0.480654 0.573469 O\n0.518995 0.184379 0.409862 O\n0.481005 0.815621 0.590138 O\n0.069872 0.623505 0.767136 O\n0.930128 0.376495 0.232864 O\n0.243070 0.468648 0.140990 O\n0.756930 0.531352 0.859010 O\n0.105536 0.325753 0.434536 O\n0.894464 0.674247 0.565464 O\n0.655193 0.259013 0.117958 O\n0.344807 0.740987 0.882042 O\n0.558471 0.583730 0.147404 O\n0.441529 0.416270 0.852596 O\n0.260116 0.047972 0.700750 O\n0.739884 0.952028 0.299250 O\n0.060857 0.368509 0.718822 O\n0.939143 0.631491 0.281178 O\n0.482493 0.242414 0.692832 O\n0.517507 0.757586 0.307168 O\n0.229575 0.796966 0.211275 O\n0.770424 0.203034 0.788725 O\n0.396749 0.091537 0.245443 O\n0.603251 0.908463 0.754557 O\n",
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"elements": [
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"P",
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],
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"formula_full": "Fe3 P6 H14 N3 O24",
"formula_reduced": "Fe3P6H14(NO8)3",
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{
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"created_at": "2022-09-04T14:42:03.975143Z",
"structure_string": "Yb1 C2\n1.0\n-1.907923 1.907923 3.213790\n1.907923 -1.907923 3.213790\n1.907923 1.907923 -3.213790\nYb C\n1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.598083 0.598083 0.000000 C\n0.401917 0.401917 0.000000 C\n",
"nsites": 3,
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"elements": [
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],
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"density": 6.99280613124418,
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"volume": 46.79497001308512,
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"formula_full": "Yb1 C2",
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"updated_at": "2021-11-28T01:35:40.482000Z",
"spacegroup": 139
},
{
"id": "mp-1174022",
"created_at": "2022-09-04T14:42:03.980262Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n5.048703 0.000000 0.000000\n-1.705327 5.624307 0.000000\n-0.893238 -1.876627 6.285588\nLi Mn Co O\n6 2 2 10\ndirect\n0.209197 0.900571 0.390634 Li\n0.997722 0.497215 0.001445 Li\n0.402512 0.300367 0.806529 Li\n0.596576 0.703157 0.202821 Li\n0.794522 0.101829 0.596021 Li\n0.598462 0.196922 0.199229 Li\n0.004573 0.001185 0.005509 Mn\n0.798076 0.599201 0.597077 Mn\n0.406234 0.810489 0.809249 Co\n0.196918 0.394052 0.391786 Co\n0.280316 0.854941 0.085405 O\n0.093736 0.472164 0.691764 O\n0.504366 0.284395 0.508329 O\n0.714345 0.662647 0.888691 O\n0.916220 0.048543 0.279219 O\n0.084286 0.936763 0.714940 O\n0.913563 0.549829 0.330887 O\n0.271774 0.327798 0.095905 O\n0.516383 0.737181 0.505805 O\n0.700221 0.120753 0.898754 O\n",
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"elements": [
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],
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"density": 3.994833331973224,
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"volume": 178.48213512362176,
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"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
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"updated_at": "2021-11-28T01:35:31.936000Z",
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}
]
}