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{
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{
"id": "mp-1177908",
"created_at": "2022-09-04T14:46:20.136843Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n6.476713 0.000000 0.000000\n0.000000 9.560708 0.000000\n0.000000 4.633724 8.899748\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.289520 0.263939 0.734434 Li\n0.716231 0.263484 0.733277 Li\n0.710480 0.263939 0.234434 Li\n0.283769 0.263484 0.233277 Li\n0.782298 0.733415 0.765383 Li\n0.217702 0.733415 0.265383 Li\n0.992425 0.889590 0.948550 Li\n0.007575 0.889590 0.448550 Li\n0.000873 0.337709 0.924606 Mn\n0.999127 0.337709 0.424606 Mn\n0.499803 0.674079 0.568699 Mn\n0.500197 0.674079 0.068699 Mn\n0.507093 0.415488 0.922173 P\n0.492907 0.415488 0.422173 P\n0.004641 0.583380 0.567749 P\n0.995359 0.583380 0.067749 P\n0.979124 0.049293 0.623391 C\n0.020876 0.049293 0.123391 C\n0.497200 0.956307 0.886649 C\n0.502800 0.956307 0.386649 C\n0.010207 0.070898 0.987009 O\n0.989793 0.070898 0.487009 O\n0.501508 0.096962 0.781900 O\n0.987474 0.182418 0.638528 O\n0.498492 0.096962 0.281900 O\n0.012526 0.182418 0.138528 O\n0.310788 0.332334 0.904351 O\n0.692411 0.311425 0.921636 O\n0.307589 0.311425 0.421636 O\n0.689212 0.332334 0.404351 O\n0.994280 0.416695 0.707963 O\n0.499321 0.431094 0.570050 O\n0.005720 0.416695 0.207963 O\n0.500679 0.431094 0.070050 O\n0.982851 0.553940 0.929462 O\n0.530386 0.583340 0.788208 O\n0.017149 0.553940 0.429462 O\n0.469614 0.583340 0.288208 O\n0.189871 0.682927 0.570379 O\n0.819433 0.687245 0.564606 O\n0.810129 0.682927 0.070379 O\n0.180567 0.687245 0.064606 O\n0.521060 0.834400 0.857264 O\n0.961207 0.918335 0.739684 O\n0.478940 0.834400 0.357264 O\n0.038793 0.918335 0.239684 O\n0.529579 0.915080 0.526993 O\n0.470421 0.915080 0.026993 O\n",
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"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
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"updated_at": "2021-11-28T01:37:25.337000Z",
"spacegroup": 7
},
{
"id": "mp-1020027",
"created_at": "2022-09-04T14:43:12.184488Z",
"structure_string": "Li16 P8 O28\n1.0\n5.300503 0.000000 0.000000\n0.000000 8.596584 0.000000\n0.000000 5.262755 12.922251\nLi P O\n16 8 28\ndirect\n0.680375 0.443559 0.309210 Li\n0.819625 0.443559 0.809210 Li\n0.319625 0.556441 0.690790 Li\n0.180375 0.556441 0.190790 Li\n0.658147 0.050976 0.419341 Li\n0.841853 0.050976 0.919341 Li\n0.341853 0.949024 0.580659 Li\n0.158147 0.949024 0.080659 Li\n0.865939 0.114349 0.233689 Li\n0.634061 0.114349 0.733689 Li\n0.134061 0.885651 0.766311 Li\n0.365939 0.885651 0.266311 Li\n0.312286 0.539403 0.418123 Li\n0.187714 0.539403 0.918123 Li\n0.687714 0.460597 0.581877 Li\n0.812286 0.460597 0.081877 Li\n0.344012 0.265184 0.110362 P\n0.155988 0.265184 0.610362 P\n0.655988 0.734816 0.889638 P\n0.844012 0.734816 0.389638 P\n0.155396 0.244788 0.393136 P\n0.344604 0.244788 0.893136 P\n0.844604 0.755212 0.606864 P\n0.655396 0.755212 0.106864 P\n0.302236 0.081388 0.432809 O\n0.197764 0.081388 0.932809 O\n0.697764 0.918612 0.567191 O\n0.802236 0.918612 0.067191 O\n0.900877 0.233833 0.343262 O\n0.599123 0.233833 0.843262 O\n0.099123 0.766167 0.656738 O\n0.400877 0.766167 0.156738 O\n0.310726 0.398941 0.326311 O\n0.189274 0.398941 0.826311 O\n0.689274 0.601059 0.673689 O\n0.810726 0.601059 0.173689 O\n0.075631 0.290792 0.492257 O\n0.424369 0.290792 0.992257 O\n0.924369 0.709208 0.507743 O\n0.575631 0.709208 0.007743 O\n0.674700 0.581810 0.405168 O\n0.825300 0.581810 0.905168 O\n0.325300 0.418190 0.594832 O\n0.174700 0.418190 0.094832 O\n0.098307 0.730483 0.340286 O\n0.401693 0.730483 0.840286 O\n0.901693 0.269517 0.659714 O\n0.598307 0.269517 0.159714 O\n0.701663 0.902435 0.338604 O\n0.798337 0.902435 0.838604 O\n0.298337 0.097565 0.661396 O\n0.201663 0.097565 0.161396 O\n",
"nsites": 52,
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"elements": [
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"chemical_system": "Li-O-P",
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"formula_full": "Li16 P8 O28",
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"updated_at": "2021-11-28T01:35:55.624000Z",
"spacegroup": 14
},
{
"id": "mp-26413",
"created_at": "2022-09-04T14:42:15.358876Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n13.878424 0.000000 0.000000\n0.000000 5.132317 0.000000\n0.000000 0.359273 8.025636\nLi Mn P O\n8 4 8 28\ndirect\n0.092135 0.180830 0.861212 Li\n0.690796 0.743919 0.831132 Li\n0.190796 0.756081 0.668868 Li\n0.592135 0.319170 0.638788 Li\n0.407865 0.680830 0.361212 Li\n0.809204 0.243919 0.331132 Li\n0.309204 0.256081 0.168868 Li\n0.907865 0.819170 0.138788 Li\n0.836390 0.210382 0.770611 Mn\n0.336390 0.289618 0.729389 Mn\n0.663610 0.710382 0.270611 Mn\n0.163610 0.789618 0.229389 Mn\n0.674709 0.239597 0.035859 P\n0.027222 0.297991 0.220948 P\n0.527222 0.202009 0.279052 P\n0.174709 0.260403 0.464141 P\n0.325291 0.760403 0.964141 P\n0.972778 0.702009 0.779052 P\n0.472778 0.797991 0.720948 P\n0.825291 0.739597 0.535859 P\n0.703437 0.528590 0.044767 O\n0.561487 0.226144 0.080981 O\n0.101542 0.141915 0.121332 O\n0.727492 0.062588 0.165412 O\n0.296563 0.471410 0.955233 O\n0.438513 0.773856 0.919019 O\n0.898458 0.858085 0.878668 O\n0.272508 0.937412 0.834588 O\n0.687643 0.141179 0.858672 O\n0.968415 0.406516 0.822638 O\n0.072144 0.821899 0.781095 O\n0.572144 0.678101 0.718905 O\n0.468415 0.093484 0.677362 O\n0.772508 0.562588 0.665412 O\n0.187643 0.358821 0.641328 O\n0.398458 0.641915 0.621332 O\n0.938513 0.726144 0.580981 O\n0.796563 0.028590 0.544767 O\n0.203437 0.971410 0.455233 O\n0.061487 0.273856 0.419019 O\n0.601542 0.358085 0.378668 O\n0.812357 0.641179 0.358672 O\n0.227492 0.437412 0.334588 O\n0.531585 0.906516 0.322638 O\n0.427856 0.321899 0.281095 O\n0.927856 0.178101 0.218905 O\n0.031585 0.593484 0.177362 O\n0.312357 0.858821 0.141328 O\n",
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"formula_full": "Li8 Mn4 P8 O28",
"formula_reduced": "Li2MnP2O7",
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},
{
"id": "mp-768273",
"created_at": "2022-09-04T14:42:23.767402Z",
"structure_string": "Gd6 As10 O24\n1.0\n-5.372052 5.372052 5.372052\n5.372052 -5.372052 5.372052\n5.372052 5.372052 -5.372052\nGd As O\n6 10 24\ndirect\n0.750000 0.500000 0.250000 Gd\n0.500000 0.750000 0.250000 Gd\n0.750000 0.250000 0.500000 Gd\n0.250000 0.750000 0.500000 Gd\n0.250000 0.500000 0.750000 Gd\n0.500000 0.250000 0.750000 Gd\n0.712597 0.712597 0.000000 As\n0.000000 0.000000 0.504119 As\n0.000000 0.287403 0.287403 As\n0.287403 0.000000 0.287403 As\n0.495881 0.495881 0.495881 As\n0.712597 0.000000 0.712597 As\n0.000000 0.712597 0.712597 As\n0.000000 0.504119 0.000000 As\n0.504119 0.000000 0.000000 As\n0.287403 0.287403 0.000000 As\n0.702688 0.702688 0.185023 O\n0.297312 0.482335 0.000000 O\n0.482335 0.297312 0.000000 O\n0.716715 0.191689 0.191689 O\n0.191689 0.716715 0.191689 O\n0.000000 0.808311 0.525026 O\n0.808311 0.000000 0.525026 O\n0.474974 0.474974 0.283285 O\n0.517665 0.814977 0.517665 O\n0.814977 0.517665 0.517665 O\n0.000000 0.482335 0.297312 O\n0.482335 0.000000 0.297312 O\n0.283285 0.474974 0.474974 O\n0.474974 0.283285 0.474974 O\n0.000000 0.525026 0.808311 O\n0.525026 0.000000 0.808311 O\n0.702688 0.185023 0.702688 O\n0.185023 0.702688 0.702688 O\n0.000000 0.297312 0.482335 O\n0.297312 0.000000 0.482335 O\n0.517665 0.517665 0.814977 O\n0.525026 0.808311 0.000000 O\n0.808311 0.525026 0.000000 O\n0.191689 0.191689 0.716715 O\n",
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},
{
"id": "mp-1076581",
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"structure_string": "La7 Sm1 Ti3 V5 O24\n1.0\n5.585561 5.612651 0.000000\n-5.585561 5.612651 0.000000\n0.000000 0.011761 7.913342\nLa Sm Ti V O\n7 1 3 5 24\ndirect\n0.747852 0.252365 0.746045 La\n0.749088 0.749088 0.746428 La\n0.747639 0.252043 0.253656 La\n0.748439 0.748439 0.253698 La\n0.252365 0.747852 0.746045 La\n0.250969 0.250969 0.253871 La\n0.252043 0.747639 0.253656 La\n0.252530 0.252530 0.743948 Sm\n0.000587 0.000587 0.999250 Ti\n0.000785 0.499315 0.999349 Ti\n0.499315 0.000785 0.999349 Ti\n0.000003 0.000003 0.499989 V\n0.000165 0.499572 0.500312 V\n0.500019 0.500019 0.000092 V\n0.499572 0.000165 0.500312 V\n0.499581 0.499581 0.500532 V\n0.749511 0.000518 0.999416 O\n0.755169 0.499745 0.999667 O\n0.745849 0.000638 0.500108 O\n0.751078 0.500797 0.499670 O\n0.250416 0.001512 0.998984 O\n0.245442 0.498036 0.998348 O\n0.253745 0.001992 0.502632 O\n0.248779 0.496349 0.503121 O\n0.001944 0.001944 0.756394 O\n0.002021 0.498286 0.754935 O\n0.999828 0.999828 0.243082 O\n0.000088 0.499715 0.244812 O\n0.498286 0.002021 0.754935 O\n0.497434 0.497434 0.746126 O\n0.499715 0.000088 0.244812 O\n0.500156 0.500156 0.254480 O\n0.001512 0.250416 0.998984 O\n0.000518 0.749511 0.999416 O\n0.001992 0.253745 0.502632 O\n0.000638 0.745849 0.500108 O\n0.498036 0.245442 0.998348 O\n0.499745 0.755169 0.999667 O\n0.496349 0.248779 0.503121 O\n0.500797 0.751078 0.499670 O\n",
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{
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"structure_string": "Zr28 Sb16\n1.0\n11.250793 0.000000 0.000000\n0.000000 8.557062 0.000000\n0.000000 4.147293 10.397591\nZr Sb\n28 16\ndirect\n0.940195 0.601507 0.840923 Zr\n0.559805 0.601507 0.340923 Zr\n0.261478 0.339599 0.982003 Zr\n0.294400 0.986273 0.930351 Zr\n0.723201 0.353974 0.827888 Zr\n0.078295 0.988816 0.710540 Zr\n0.941331 0.366036 0.634745 Zr\n0.000073 0.797146 0.055263 Zr\n0.238522 0.339599 0.482003 Zr\n0.205600 0.986273 0.430351 Zr\n0.776799 0.353974 0.327888 Zr\n0.421705 0.988816 0.210540 Zr\n0.558669 0.366036 0.134745 Zr\n0.499927 0.797146 0.555263 Zr\n0.500073 0.202854 0.444737 Zr\n0.441331 0.633964 0.865255 Zr\n0.578295 0.011184 0.789460 Zr\n0.223201 0.646026 0.672112 Zr\n0.794400 0.013727 0.569649 Zr\n0.761478 0.660401 0.517997 Zr\n0.999927 0.202854 0.944737 Zr\n0.058669 0.633964 0.365255 Zr\n0.921705 0.011184 0.289460 Zr\n0.276799 0.646026 0.172112 Zr\n0.705600 0.013727 0.069649 Zr\n0.738522 0.660401 0.017997 Zr\n0.440195 0.398493 0.659077 Zr\n0.059805 0.398493 0.159077 Zr\n0.683246 0.714441 0.751989 Sb\n0.816754 0.714441 0.251989 Sb\n0.346043 0.987917 0.661659 Sb\n0.492350 0.226642 0.938416 Sb\n0.676486 0.319613 0.578994 Sb\n0.153957 0.987917 0.161659 Sb\n0.007650 0.226642 0.438416 Sb\n0.176486 0.680387 0.921006 Sb\n0.823514 0.319613 0.078994 Sb\n0.992350 0.773358 0.561584 Sb\n0.323514 0.680387 0.421006 Sb\n0.507650 0.773358 0.061584 Sb\n0.183246 0.285559 0.748011 Sb\n0.316754 0.285559 0.248011 Sb\n0.846043 0.012083 0.838341 Sb\n0.653957 0.012083 0.338341 Sb\n",
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{
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"energy_uncorrected": -334.84058506,
"band_gap": 1.1225999999999998,
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"is_magnetic": true,
"total_magnetization": 8.0000062,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.851000Z",
"spacegroup": 14
}
]
}