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{
"id": "mp-1039775",
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"structure_string": "Na1 Mg30 B1 O32\n1.0\n8.466831 0.000000 0.000000\n0.000000 8.466831 0.000000\n0.000000 0.000000 8.555547\nNa Mg B O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251054 0.251054 0.000000 Mg\n0.251054 0.748946 0.000000 Mg\n0.748946 0.251054 0.000000 Mg\n0.748946 0.748946 0.000000 Mg\n0.249367 0.249367 0.500000 Mg\n0.249367 0.750633 0.500000 Mg\n0.750633 0.249367 0.500000 Mg\n0.750633 0.750633 0.500000 Mg\n0.000000 0.248637 0.248822 Mg\n0.000000 0.751363 0.248822 Mg\n0.500000 0.254327 0.250205 Mg\n0.500000 0.745673 0.250205 Mg\n0.000000 0.248637 0.751178 Mg\n0.000000 0.751363 0.751178 Mg\n0.500000 0.254327 0.749795 Mg\n0.500000 0.745673 0.749795 Mg\n0.248637 0.000000 0.248822 Mg\n0.254327 0.500000 0.250205 Mg\n0.751363 0.000000 0.248822 Mg\n0.745673 0.500000 0.250205 Mg\n0.248637 0.000000 0.751178 Mg\n0.254327 0.500000 0.749795 Mg\n0.751363 0.000000 0.751178 Mg\n0.745673 0.500000 0.749795 Mg\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.262194 O\n0.000000 0.500000 0.245456 O\n0.500000 0.000000 0.245456 O\n0.500000 0.500000 0.253177 O\n0.000000 0.000000 0.737806 O\n0.000000 0.500000 0.754544 O\n0.500000 0.000000 0.754544 O\n0.500000 0.500000 0.746823 O\n0.250854 0.250854 0.248240 O\n0.250854 0.749146 0.248240 O\n0.749146 0.250854 0.248240 O\n0.749146 0.749146 0.248240 O\n0.250854 0.250854 0.751760 O\n0.250854 0.749146 0.751760 O\n0.749146 0.250854 0.751760 O\n0.749146 0.749146 0.751760 O\n0.000000 0.267375 0.000000 O\n0.000000 0.732625 0.000000 O\n0.500000 0.294523 0.000000 O\n0.500000 0.705477 0.000000 O\n0.000000 0.253406 0.500000 O\n0.000000 0.746594 0.500000 O\n0.500000 0.250259 0.500000 O\n0.500000 0.749741 0.500000 O\n0.267375 0.000000 0.000000 O\n0.294523 0.500000 0.000000 O\n0.732625 0.000000 0.000000 O\n0.705477 0.500000 0.000000 O\n0.253406 0.000000 0.500000 O\n0.250259 0.500000 0.500000 O\n0.746594 0.000000 0.500000 O\n0.749741 0.500000 0.500000 O\n",
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"formula_full": "Na1 Mg30 B1 O32",
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"spacegroup": 123
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{
"id": "mp-1282801",
"created_at": "2022-09-04T14:40:09.564213Z",
"structure_string": "Li6 Mn2 Co6 O16\n1.0\n-2.897601 4.934133 -0.021695\n-0.045363 -3.336562 4.880199\n8.892071 5.046810 -0.050526\nLi Mn Co O\n6 2 6 16\ndirect\n0.749147 0.497827 0.243095 Li\n0.252006 0.503327 0.755905 Li\n0.999344 0.500035 0.001498 Li\n0.499907 0.499275 0.498196 Li\n0.001064 0.497950 0.497759 Li\n0.499892 0.503585 0.002434 Li\n0.994782 0.996942 0.999743 Mn\n0.503729 0.002259 0.500616 Mn\n0.496499 0.999025 0.999748 Co\n0.748629 0.997590 0.750755 Co\n0.254644 0.000770 0.754514 Co\n0.002890 0.000531 0.500125 Co\n0.252965 0.001077 0.248156 Co\n0.747139 0.000320 0.247896 Co\n0.885445 0.770900 0.120092 O\n0.393579 0.779508 0.620843 O\n0.105712 0.220090 0.878451 O\n0.614295 0.228858 0.381308 O\n0.104481 0.208507 0.380499 O\n0.596213 0.209862 0.876402 O\n0.908442 0.797222 0.620822 O\n0.392580 0.786097 0.121310 O\n0.138257 0.785210 0.389998 O\n0.632504 0.780974 0.890016 O\n0.647040 0.785124 0.390293 O\n0.135030 0.779860 0.886258 O\n0.358483 0.216690 0.610960 O\n0.855742 0.216922 0.112240 O\n0.869490 0.217274 0.608147 O\n0.360070 0.216389 0.111920 O\n",
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"formula_full": "Li6 Mn2 Co6 O16",
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{
"id": "mp-1023000",
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"structure_string": "Na2 Mg12 Mn2\n1.0\n5.135228 0.000000 0.000000\n0.000000 6.360472 0.000000\n0.000000 0.000000 11.032889\nNa Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.168206 Na\n0.500000 0.000000 0.668206 Na\n0.000000 0.752354 0.081887 Mg\n0.000000 0.247646 0.081887 Mg\n0.000000 0.000000 0.334136 Mg\n0.500000 0.258641 0.413470 Mg\n0.500000 0.741359 0.413470 Mg\n0.500000 0.000000 0.166180 Mg\n0.000000 0.252354 0.581887 Mg\n0.000000 0.747646 0.581887 Mg\n0.000000 0.500000 0.834136 Mg\n0.500000 0.758641 0.913470 Mg\n0.500000 0.241359 0.913470 Mg\n0.500000 0.500000 0.666180 Mg\n0.000000 0.500000 0.340765 Mn\n0.000000 0.000000 0.840765 Mn\n",
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"elements": [
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"formula_full": "Na2 Mg12 Mn2",
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"updated_at": "2021-11-28T01:34:47.184000Z",
"spacegroup": 38
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{
"id": "mp-1043991",
"created_at": "2022-09-04T14:40:09.576245Z",
"structure_string": "La2 Mg2 Ta2 Fe2 O12\n1.0\n-0.000129 5.454329 -0.013552\n0.001872 -0.019602 8.032772\n5.618781 -0.000227 0.001288\nLa Mg Ta Fe O\n2 2 2 2 12\ndirect\n0.992172 0.249856 0.048941 La\n0.492056 0.749772 0.451329 La\n0.525924 0.256952 0.553772 Mg\n0.025825 0.757136 0.946453 Mg\n0.002659 0.498091 0.509707 Ta\n0.502791 0.998140 0.990264 Ta\n0.499005 0.499114 0.004387 Fe\n0.998821 0.998916 0.495525 Fe\n0.647293 0.769331 0.035182 O\n0.146751 0.269165 0.465187 O\n0.194604 0.938625 0.183640 O\n0.694331 0.438818 0.316282 O\n0.164216 0.570877 0.203461 O\n0.664397 0.070976 0.296356 O\n0.902051 0.734346 0.566619 O\n0.401694 0.234172 0.932938 O\n0.281851 0.557242 0.716314 O\n0.782030 0.057700 0.783732 O\n0.290952 0.925292 0.724810 O\n0.790573 0.425484 0.775100 O\n",
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"volume": 246.17628823982187,
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"formula_full": "La2 Mg2 Ta2 Fe2 O12",
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{
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"structure_string": "Ba1 Nd1 Mn1 Co1 O5\n1.0\n3.980039 0.000000 0.000000\n0.000000 3.980039 0.000000\n0.000000 0.000000 7.888190\nBa Nd Mn Co O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.990506 Ba\n0.000000 0.000000 0.506131 Nd\n0.500000 0.500000 0.257368 Mn\n0.500000 0.500000 0.738448 Co\n0.500000 0.000000 0.692244 O\n0.000000 0.500000 0.692244 O\n0.500000 0.000000 0.310092 O\n0.000000 0.500000 0.310092 O\n0.500000 0.500000 0.002875 O\n",
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{
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"structure_string": "Cs2 Zn1 Fe1 C6 N6\n1.0\n0.000000 5.226134 5.226134\n5.226134 0.000000 5.226134\n5.226134 5.226134 0.000000\nCs Zn Fe C N\n2 1 1 6 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Fe\n0.819782 0.180218 0.819782 C\n0.180218 0.819782 0.819782 C\n0.180218 0.819782 0.180218 C\n0.180218 0.180218 0.819782 C\n0.819782 0.180218 0.180218 C\n0.819782 0.819782 0.180218 C\n0.706832 0.293168 0.293168 N\n0.706832 0.706832 0.293168 N\n0.293168 0.293168 0.706832 N\n0.706832 0.293168 0.706832 N\n0.293168 0.706832 0.293168 N\n0.293168 0.706832 0.706832 N\n",
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{
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{
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{
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"structure_string": "Ba2 Sr4 I12\n1.0\n7.888207 0.000000 0.000000\n0.000000 7.888207 0.000000\n0.000000 0.000000 15.268682\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.332237 Sr\n0.000000 0.000000 0.667763 Sr\n0.500000 0.500000 0.167763 Sr\n0.500000 0.500000 0.832237 Sr\n0.201655 0.798345 0.173403 I\n0.201655 0.798345 0.826597 I\n0.189461 0.810539 0.500000 I\n0.310539 0.310539 0.000000 I\n0.298345 0.298345 0.326597 I\n0.298345 0.298345 0.673403 I\n0.701655 0.701655 0.326597 I\n0.701655 0.701655 0.673403 I\n0.689461 0.689461 0.000000 I\n0.810539 0.189461 0.500000 I\n0.798345 0.201655 0.173403 I\n0.798345 0.201655 0.826597 I\n",
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{
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"structure_string": "Rb2 Te2 Pd1\n1.0\n-2.063115 4.089417 5.424592\n2.063115 -4.089417 5.424592\n2.063115 4.089417 -5.424592\nRb Te Pd\n2 2 1\ndirect\n0.697003 0.197003 0.500000 Rb\n0.302997 0.802997 0.500000 Rb\n0.211580 0.500000 0.711580 Te\n0.788420 0.500000 0.288420 Te\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-758637",
"created_at": "2022-09-04T14:40:10.197863Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n-0.401504 0.000391 6.323379\n5.384832 5.010458 0.398992\n-5.385077 5.010656 -0.398380\nLi Co Si O\n8 4 4 16\ndirect\n0.268636 0.671200 0.328353 Li\n0.268629 0.171209 0.828372 Li\n0.731334 0.578356 0.921210 Li\n0.731344 0.078358 0.421182 Li\n0.500381 0.331923 0.166806 Li\n0.500377 0.831898 0.666805 Li\n0.499619 0.916811 0.081910 Li\n0.499617 0.416825 0.581903 Li\n0.006552 0.840182 0.658569 Co\n0.993397 0.408519 0.590271 Co\n0.006561 0.340141 0.158596 Co\n0.993418 0.908481 0.090230 Co\n0.742636 0.659208 0.334065 Si\n0.742665 0.159256 0.834121 Si\n0.257404 0.584018 0.909201 Si\n0.257358 0.084073 0.409210 Si\n0.967659 0.138326 0.957422 O\n0.967656 0.638270 0.457316 O\n0.032337 0.707442 0.888183 O\n0.032246 0.207465 0.388161 O\n0.536269 0.144065 0.960666 O\n0.536281 0.644050 0.460658 O\n0.463715 0.710668 0.894065 O\n0.463701 0.210676 0.394065 O\n0.750967 0.491973 0.170997 O\n0.751001 0.991990 0.671080 O\n0.249154 0.420946 0.741961 O\n0.249078 0.920982 0.241987 O\n0.750694 0.357883 0.742508 O\n0.750658 0.857821 0.242415 O\n0.249321 0.492455 0.107826 O\n0.249336 0.992460 0.607813 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.194781573704018,
"density_atomic": 0.09333959136908551,
"volume": 342.83415569567774,
"volume_molar": 6.451861071672273,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -224.57300886,
"energy_per_atom": -7.017906526875,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -207.02900886,
"band_gap": 2.9336,
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"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.809000Z",
"spacegroup": 4
},
{
"id": "mp-530399",
"created_at": "2022-09-04T14:40:10.198885Z",
"structure_string": "Li4 Al20 O32\n1.0\n7.987367 0.000000 0.000000\n0.000000 7.987367 0.000000\n0.000000 0.000000 7.987367\nLi Al O\n4 20 32\ndirect\n0.125000 0.875000 0.375000 Li\n0.375000 0.125000 0.875000 Li\n0.625000 0.625000 0.625000 Li\n0.875000 0.375000 0.125000 Li\n0.997622 0.997622 0.997622 Al\n0.002378 0.497622 0.502378 Al\n0.118726 0.625000 0.131274 Al\n0.125000 0.368726 0.881274 Al\n0.131274 0.118726 0.625000 Al\n0.247622 0.747622 0.752378 Al\n0.252378 0.252378 0.252378 Al\n0.368726 0.881274 0.125000 Al\n0.375000 0.631274 0.381274 Al\n0.381274 0.375000 0.631274 Al\n0.497622 0.502378 0.002378 Al\n0.502378 0.002378 0.497622 Al\n0.618726 0.875000 0.868726 Al\n0.625000 0.131274 0.118726 Al\n0.631274 0.381274 0.375000 Al\n0.747622 0.752378 0.247622 Al\n0.752378 0.247622 0.747622 Al\n0.868726 0.618726 0.875000 Al\n0.875000 0.868726 0.618726 Al\n0.881274 0.125000 0.368726 Al\n0.614494 0.885506 0.114494 O\n0.615474 0.614717 0.366894 O\n0.864494 0.864494 0.864494 O\n0.865474 0.116894 0.135283 O\n0.866894 0.884526 0.385283 O\n0.885283 0.633106 0.115474 O\n0.114494 0.614494 0.885506 O\n0.114717 0.133106 0.384526 O\n0.115474 0.885283 0.633106 O\n0.116894 0.135283 0.865474 O\n0.133106 0.384526 0.114717 O\n0.135283 0.865474 0.116894 O\n0.364494 0.635506 0.135506 O\n0.364717 0.134526 0.616894 O\n0.365474 0.383106 0.864717 O\n0.366894 0.615474 0.614717 O\n0.383106 0.864717 0.365474 O\n0.384526 0.114717 0.133106 O\n0.385283 0.866894 0.884526 O\n0.385506 0.385506 0.385506 O\n0.614717 0.366894 0.615474 O\n0.616894 0.364717 0.134526 O\n0.633106 0.115474 0.885283 O\n0.634526 0.883106 0.635283 O\n0.635283 0.634526 0.883106 O\n0.635506 0.135506 0.364494 O\n0.864717 0.365474 0.383106 O\n0.883106 0.635283 0.634526 O\n0.884526 0.385283 0.866894 O\n0.885506 0.114494 0.614494 O\n0.134526 0.616894 0.364717 O\n0.135506 0.364494 0.635506 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Li",
"Al",
"O"
],
"chemical_system": "Al-Li-O",
"density": 3.5173109456293474,
"density_atomic": 0.10989479115624838,
"volume": 509.57829220840154,
"volume_molar": 5.479914649856081,
"formula_full": "Li4 Al20 O32",
"formula_reduced": "LiAl5O8",
"formula_anonymous": "AB5C8",
"energy": -428.68099316,
"energy_per_atom": -7.655017735,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -406.69699316,
"band_gap": 5.2491,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.163000Z",
"spacegroup": 212
}
]
}