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{
"id": "jvasp-118994",
"created_at": "2022-09-04T14:38:31.964268Z",
"updated_at": "2022-09-04T14:38:31.964294Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n6.186579 -0.036668 4.261594\n5.548645 2.736355 4.261594\n-0.033786 -0.007773 11.535178\nLi Mn Co O\n7 2 3 12\ndirect\n0.668697 0.668701 0.741755 Li\n0.000305 0.000306 0.257582 Li\n0.349408 0.349411 0.732878 Li\n0.651819 0.651821 0.274194 Li\n0.005342 0.005344 0.733558 Li\n0.326641 0.326642 0.257596 Li\n0.002136 0.002137 0.504135 Li\n-0.000493 -0.000493 0.000204 Mn\n0.339641 0.339643 0.496248 Mn\n0.332751 0.332754 0.999583 Co\n0.662917 0.662919 0.501242 Co\n0.666334 0.666335 0.000481 Co\n0.174047 0.174049 0.609149 O\n0.495025 0.495029 0.889878 O\n0.827424 0.827427 0.388903 O\n0.158653 0.158655 0.891098 O\n0.488714 0.488716 0.379058 O\n0.823968 0.823972 0.894725 O\n0.167154 0.167155 0.387684 O\n0.831574 0.831577 0.613186 O\n0.174896 0.174896 0.105526 O\n0.508992 0.508995 0.620917 O\n0.840242 0.840244 0.109167 O\n0.503788 0.503789 0.111253 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-9364",
"created_at": "2022-09-04T14:37:28.218171Z",
"updated_at": "2022-09-04T14:37:28.218192Z",
"structure_string": "Ba1 Mg1 Fe4 O8\n1.0\n2.684903 -4.650388 0.000000\n2.684903 4.650388 0.000000\n-0.000000 0.000000 7.264838\nBa Mg Fe O\n1 1 4 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666667 0.740733 Fe\n0.666667 0.333332 0.740733 Fe\n0.333332 0.666667 0.259267 Fe\n0.666667 0.333332 0.259267 Fe\n0.313865 0.313865 0.676108 O\n0.686135 -0.000000 0.676108 O\n-0.000000 0.686135 0.676108 O\n0.686134 0.686134 0.323892 O\n-0.000000 0.313865 0.323892 O\n0.313865 -0.000000 0.323892 O\n0.333332 0.666667 0.000000 O\n0.666667 0.333332 0.000000 O\n",
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],
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"volume": 181.41521984766462,
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"formula_full": "Ba1 Mg1 Fe4 O8",
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"formula_anonymous": "ABC4D8",
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{
"id": "jvasp-102336",
"created_at": "2022-09-04T14:36:49.142198Z",
"updated_at": "2022-09-04T14:36:49.142226Z",
"structure_string": "In1 Ga3 N4\n1.0\n3.295028 0.000000 0.000000\n-1.647514 2.853578 0.000000\n-0.000000 -0.000000 10.826755\nIn Ga N\n1 3 4\ndirect\n0.666668 0.333334 0.998091 In\n0.333335 0.666667 0.259113 Ga\n0.333335 0.666667 0.737926 Ga\n0.666668 0.333334 0.498377 Ga\n0.333335 0.666667 0.079849 N\n0.333335 0.666667 0.556208 N\n0.666668 0.333334 0.316750 N\n0.666668 0.333334 0.795485 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 6.198709714596616,
"density_atomic": 0.07858557230201751,
"volume": 101.79985671230668,
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"formula_full": "In1 Ga3 N4",
"formula_reduced": "InGa3N4",
"formula_anonymous": "AB3C4",
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"spacegroup": 156
},
{
"id": "jvasp-112509",
"created_at": "2022-09-04T14:38:41.927566Z",
"updated_at": "2022-09-04T14:38:41.927596Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.844587 -0.000000 0.000000\n0.000000 4.973810 -0.013460\n-0.000000 -0.194582 14.004377\nLi Mn Co O\n7 2 3 12\ndirect\n0.500001 0.498359 0.005376 Li\n-0.000000 0.341387 0.836499 Li\n0.500001 0.159006 0.668648 Li\n-0.000000 0.996596 0.494991 Li\n-0.000000 0.665391 0.171440 Li\n0.500001 0.846383 0.323162 Li\n0.500001 0.165598 0.170991 Li\n-0.000000 0.011332 0.004247 Mn\n0.500001 0.495278 0.499986 Mn\n-0.000000 0.663283 0.666721 Co\n-0.000000 0.330793 0.330182 Co\n0.500001 0.834768 0.832032 Co\n-0.000000 0.315106 0.073141 O\n0.500001 0.849952 0.072019 O\n-0.000000 0.697174 0.908652 O\n0.500001 0.528455 0.744928 O\n-0.000000 0.348546 0.580635 O\n-0.000000 0.020222 0.256636 O\n0.500001 0.191302 0.417147 O\n0.500001 0.141692 0.917238 O\n0.000000 -0.030295 0.751724 O\n0.500001 0.803925 0.587067 O\n-0.000000 0.642418 0.425314 O\n0.500001 0.483335 0.261225 O\n",
"nsites": 24,
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"formula_full": "Li7 Mn2 Co3 O12",
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},
{
"id": "jvasp-119423",
"created_at": "2022-09-04T14:38:49.569829Z",
"updated_at": "2022-09-04T14:38:49.569855Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n6.156435 0.012047 1.504852\n5.492373 2.781309 1.504852\n-0.046847 -0.011234 11.601412\nLi Mn Co O\n7 2 3 12\ndirect\n0.674909 0.674912 0.578147 Li\n0.332585 0.332588 0.428276 Li\n-0.003242 -0.003241 0.262018 Li\n0.669946 0.669948 0.089377 Li\n0.333807 0.333811 0.908959 Li\n0.990516 0.990521 0.734701 Li\n0.335430 0.335432 0.655989 Li\n-0.001678 -0.001678 0.003131 Mn\n0.672774 0.672778 0.827887 Mn\n0.667181 0.667184 0.333780 Co\n0.334063 0.334065 0.168518 Co\n-0.002787 -0.002786 0.502031 Co\n0.497305 0.497307 0.118584 O\n0.507939 0.507941 0.383464 O\n0.174826 0.174827 0.217504 O\n0.839537 0.839539 0.052181 O\n0.502112 0.502116 0.889413 O\n0.161363 0.161366 0.724619 O\n0.841724 0.841727 0.536633 O\n0.820751 0.820755 0.798302 O\n0.503564 0.503567 0.608969 O\n0.160639 0.160640 0.445224 O\n0.827872 0.827875 0.279364 O\n0.158833 0.158836 0.952924 O\n",
"nsites": 24,
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"chemical_system": "Co-Li-Mn-O",
"density": 4.419868949762148,
"density_atomic": 0.1211575377515167,
"volume": 198.08920225188018,
"volume_molar": 4.970504412487214,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 8
},
{
"id": "jvasp-11068",
"created_at": "2022-09-04T14:37:14.109524Z",
"updated_at": "2022-09-04T14:37:14.109549Z",
"structure_string": "Ba2 Be4 N4\n1.0\n4.959632 0.000000 -2.774280\n-1.551855 4.710595 -2.774280\n0.009551 0.013203 5.837429\nBa Be N\n2 4 4\ndirect\n0.750000 0.749999 0.499999 Ba\n0.250000 0.249999 0.500000 Ba\n0.628507 0.128507 -0.000000 Be\n0.871493 0.628507 -0.000000 Be\n0.128508 0.371492 -0.000000 Be\n0.371493 0.871492 -0.000000 Be\n0.333875 0.166125 -0.000000 N\n0.166125 0.666124 -0.000000 N\n0.666125 0.833874 -0.000000 N\n0.833875 0.333875 -0.000000 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.453410042702771,
"density_atomic": 0.07313035929962475,
"volume": 136.74211498166827,
"volume_molar": 8.23480264239711,
"formula_full": "Ba2 Be4 N4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 140
},
{
"id": "jvasp-117315",
"created_at": "2022-09-04T14:38:26.124061Z",
"updated_at": "2022-09-04T14:38:26.124081Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.843151 -0.000000 0.000000\n0.000000 4.981987 -0.018345\n-0.000000 -0.176919 13.988450\nLi Mn Co O\n7 2 3 12\ndirect\n-0.000000 0.668246 0.174895 Li\n0.500000 0.841932 0.325370 Li\n0.000000 0.001826 0.490493 Li\n0.500000 0.166045 0.664487 Li\n-0.000000 0.334030 0.836741 Li\n0.500000 0.494537 0.007201 Li\n0.500000 0.165262 0.172418 Li\n-0.000000 0.006874 0.004828 Mn\n-0.000000 0.666457 0.665480 Mn\n0.500000 0.500330 0.499951 Co\n0.500000 0.831897 0.832200 Co\n-0.000000 0.331011 0.330623 Co\n-0.000000 0.974443 0.751352 O\n0.000000 0.019323 0.257880 O\n0.500000 0.199440 0.415151 O\n-0.000000 0.357528 0.582205 O\n0.500000 0.519976 0.745262 O\n-0.000000 0.693833 0.908088 O\n0.500000 0.846137 0.072516 O\n-0.000000 0.310279 0.073112 O\n0.500000 0.484409 0.260722 O\n-0.000000 0.634730 0.424428 O\n0.500000 0.815059 0.587415 O\n0.500000 0.136401 0.917182 O\n",
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],
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "jvasp-71821",
"created_at": "2022-09-04T14:35:55.213222Z",
"updated_at": "2022-09-04T14:35:55.213247Z",
"structure_string": "Ta1 Be2 Cl1\n1.0\n2.866460 0.000000 0.000000\n0.000000 2.866460 -0.000000\n-0.000000 0.000000 7.185501\nTa Be Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.739250 Be\n0.000000 0.000000 0.260749 Be\n0.500000 0.500000 0.000000 Cl\n",
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"spacegroup": 123
},
{
"id": "jvasp-72018",
"created_at": "2022-09-04T14:36:20.059022Z",
"updated_at": "2022-09-04T14:36:20.059049Z",
"structure_string": "Ta1 Be2 Cl1\n1.0\n2.866463 -0.000000 0.000000\n-0.000000 2.866463 -0.000000\n-0.000000 0.000000 7.185627\nTa Be Cl\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Ta\n0.000000 0.000000 0.739249 Be\n0.000000 0.000000 0.260752 Be\n0.499999 0.499999 0.000000 Cl\n",
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{
"id": "jvasp-11543",
"created_at": "2022-09-04T14:37:15.749716Z",
"updated_at": "2022-09-04T14:37:15.749746Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n4.635695 0.032620 -1.387337\n-0.838543 4.983768 -2.684757\n-0.011709 -0.139906 5.843014\nMg Mn O\n2 3 8\ndirect\n0.650236 0.722764 0.445526 Mg\n0.349762 0.277237 0.554472 Mg\n0.500000 0.999999 -0.000001 Mn\n0.999998 0.739298 -0.000001 Mn\n0.999998 0.260703 -0.000001 Mn\n0.071627 0.392604 0.785207 O\n0.928372 0.607395 0.214791 O\n0.091097 0.894772 0.789542 O\n0.908903 0.105227 0.210455 O\n0.398669 0.340312 0.226843 O\n0.398669 0.886531 0.226843 O\n0.601331 0.113467 0.773155 O\n0.601331 0.659687 0.773155 O\n",
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{
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"updated_at": "2022-09-04T14:37:27.490477Z",
"structure_string": "Mg2 Mn3 O8\n1.0\n4.635697 0.032605 -1.387365\n-0.838534 4.983718 -2.684730\n-0.011741 -0.139875 5.843021\nMg Mn O\n2 3 8\ndirect\n0.650239 0.722763 0.445525 Mg\n0.349762 0.277240 0.554477 Mg\n0.500001 1.000000 0.000001 Mn\n1.000000 0.739299 0.000002 Mn\n1.000000 0.260703 0.000002 Mn\n0.071627 0.392605 0.785209 O\n0.928375 0.607396 0.214793 O\n0.091095 0.894773 0.789542 O\n0.908907 0.105229 0.210459 O\n0.398670 0.340313 0.226844 O\n0.398671 0.886532 0.226844 O\n0.601332 0.113469 0.773158 O\n0.601333 0.659689 0.773158 O\n",
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"formula_full": "Mg2 Mn3 O8",
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"spacegroup": 12
},
{
"id": "jvasp-108956",
"created_at": "2022-09-04T14:38:27.201632Z",
"updated_at": "2022-09-04T14:38:27.201658Z",
"structure_string": "Fe2 Sn2 N2\n1.0\n3.002095 0.000000 0.000000\n-1.501047 2.599560 0.000000\n0.000000 0.000000 12.066332\nFe Sn N\n2 2 2\ndirect\n0.667166 0.334334 0.727677 Fe\n0.332832 0.665666 0.227677 Fe\n0.000004 0.000008 0.429522 Sn\n-0.000004 -0.000008 0.929522 Sn\n0.333812 0.667627 0.687442 N\n0.666185 0.332373 0.187442 N\n",
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"formula_full": "Fe2 Sn2 N2",
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}
]
}