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{
"id": "mp-754330",
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"structure_string": "Li8 Mn4 Sn4 O16\n1.0\n5.324377 -1.712974 2.638447\n1.766981 8.779013 5.361310\n-5.324376 -1.564833 2.728914\nLi Mn Sn O\n8 4 4 16\ndirect\n0.249999 0.500005 0.749997 Li\n0.750003 0.500005 0.250002 Li\n0.499997 0.999998 0.499998 Li\n0.000002 0.999998 0.000004 Li\n0.374998 0.750001 0.125003 Li\n0.875002 0.750001 0.624998 Li\n0.625000 0.250001 0.875000 Li\n0.125000 0.250001 0.375000 Li\n0.999974 0.999990 0.500007 Mn\n0.249999 0.499992 0.249959 Mn\n0.500021 0.999986 0.000020 Mn\n0.750005 0.500010 0.749995 Mn\n0.875005 0.750000 0.125007 Sn\n0.374997 0.750001 0.624996 Sn\n0.125004 0.249999 0.875008 Sn\n0.625006 0.249999 0.375003 Sn\n0.799262 0.131541 0.200759 O\n0.299241 0.131541 0.700739 O\n0.049259 0.631539 0.950765 O\n0.549236 0.631537 0.450738 O\n0.200737 0.868463 0.799238 O\n0.700762 0.868464 0.299261 O\n0.450738 0.368460 0.549243 O\n0.950755 0.368459 0.049260 O\n0.687215 0.866476 0.812787 O\n0.187208 0.866483 0.312789 O\n0.937211 0.366475 0.562788 O\n0.437209 0.366478 0.062792 O\n0.312788 0.133527 0.187213 O\n0.812792 0.133524 0.687211 O\n0.562787 0.633527 0.937213 O\n0.062789 0.633518 0.437209 O\n",
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{
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"structure_string": "Ba1 Sr1 Ce1 Sn1 O6\n1.0\n0.000000 -4.301462 -4.301462\n4.301462 0.000000 -4.301462\n4.301462 -4.301462 0.000000\nBa Sr Ce Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Sn\n0.741921 0.258079 0.258079 O\n0.258079 0.741921 0.741921 O\n0.741921 0.258079 0.741921 O\n0.258079 0.741921 0.258079 O\n0.741921 0.741921 0.258079 O\n0.258079 0.258079 0.741921 O\n",
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"formula_full": "Ba1 Sr1 Ce1 Sn1 O6",
"formula_reduced": "BaSrCeSnO6",
"formula_anonymous": "ABCDE6",
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{
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"created_at": "2022-09-04T14:39:24.160218Z",
"structure_string": "Sb4 O4 F12\n1.0\n5.588086 0.000000 0.000000\n0.000000 7.501812 0.000000\n0.000000 3.662738 8.748604\nSb O F\n4 4 12\ndirect\n0.074799 0.689751 0.506147 Sb\n0.574799 0.310249 0.993853 Sb\n0.425201 0.689751 0.006147 Sb\n0.925201 0.310249 0.493853 Sb\n0.274357 0.462653 0.990366 O\n0.774357 0.537347 0.509634 O\n0.225643 0.462653 0.490366 O\n0.725643 0.537347 0.009634 O\n0.533425 0.905191 0.837098 F\n0.966575 0.905191 0.337098 F\n0.363483 0.820834 0.509610 F\n0.990747 0.697861 0.696702 F\n0.136517 0.820834 0.009610 F\n0.509253 0.697861 0.196702 F\n0.490747 0.302139 0.803298 F\n0.863483 0.179166 0.990390 F\n0.009253 0.302139 0.303298 F\n0.636517 0.179166 0.490390 F\n0.033425 0.094809 0.662902 F\n0.466575 0.094809 0.162902 F\n",
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{
"id": "mp-18725",
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"structure_string": "Y4 Cr4 O12\n1.0\n5.317254 0.000004 -0.000019\n0.000004 5.614676 -0.000011\n-0.000027 -0.000015 7.667365\nY Cr O\n4 4 12\ndirect\n0.018937 0.932555 0.750001 Y\n0.518937 0.567446 0.250001 Y\n0.481063 0.432554 0.749999 Y\n0.981062 0.067446 0.249999 Y\n0.499999 0.000004 0.500003 Cr\n0.000000 0.500004 0.000001 Cr\n0.000002 0.499995 0.499993 Cr\n0.500002 0.999992 0.000004 Cr\n0.111902 0.459143 0.249999 O\n0.611904 0.040859 0.749998 O\n0.388096 0.959142 0.250001 O\n0.888097 0.540858 0.750001 O\n0.693032 0.302360 0.442641 O\n0.193035 0.197639 0.557361 O\n0.806966 0.802361 0.057360 O\n0.306964 0.697638 0.942639 O\n0.306967 0.697641 0.557359 O\n0.806963 0.802361 0.442639 O\n0.193033 0.197640 0.942640 O\n0.693037 0.302363 0.057361 O\n",
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"formula_full": "Y4 Cr4 O12",
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"formula_anonymous": "ABC3",
"energy": -187.84434095,
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"spacegroup": 62
},
{
"id": "mp-19407",
"created_at": "2022-09-04T14:39:24.186595Z",
"structure_string": "Mn2 W2 O8\n1.0\n4.885330 -0.024395 0.000000\n-0.120351 5.116692 0.000000\n0.000000 0.000000 5.853408\nMn W O\n2 2 8\ndirect\n0.500000 0.250000 0.673582 Mn\n0.500000 0.750000 0.326422 Mn\n0.000000 0.250000 0.172030 W\n0.000000 0.750000 0.827969 W\n0.746672 0.106968 0.371062 O\n0.253328 0.393032 0.371062 O\n0.253328 0.893032 0.628937 O\n0.746672 0.606968 0.628937 O\n0.790125 0.061366 0.895162 O\n0.209875 0.438634 0.895162 O\n0.209875 0.938634 0.104837 O\n0.790125 0.561366 0.104837 O\n",
"nsites": 12,
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"formula_full": "Mn2 W2 O8",
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{
"id": "mp-23979",
"created_at": "2022-09-04T14:39:18.091407Z",
"structure_string": "K6 H2 Se4 O16\n1.0\n3.013063 7.682425 0.000000\n-3.013063 7.682425 0.000000\n0.000000 2.418318 10.058906\nK H Se O\n6 2 4 16\ndirect\n0.757195 0.242805 0.250000 K\n0.242805 0.757195 0.750000 K\n0.538966 0.071692 0.652036 K\n0.928308 0.461034 0.847964 K\n0.071692 0.538966 0.152036 K\n0.461034 0.928308 0.347964 K\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.112368 0.655088 0.461339 Se\n0.344912 0.887632 0.038661 Se\n0.887632 0.344912 0.538661 Se\n0.655088 0.112368 0.961339 Se\n0.411205 0.334427 0.881392 O\n0.665573 0.588795 0.618608 O\n0.588795 0.665573 0.118608 O\n0.334427 0.411205 0.381392 O\n0.594426 0.095591 0.125275 O\n0.904409 0.405574 0.374725 O\n0.405574 0.904409 0.874725 O\n0.095591 0.594426 0.625275 O\n0.850565 0.832208 0.399673 O\n0.167793 0.149435 0.100327 O\n0.149435 0.167793 0.600327 O\n0.832207 0.850565 0.899673 O\n0.169623 0.824896 0.438475 O\n0.175104 0.830377 0.061525 O\n0.830377 0.175104 0.561525 O\n0.824896 0.169623 0.938475 O\n",
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"formula_full": "K6 H2 Se4 O16",
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"spacegroup": 15
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{
"id": "mp-28855",
"created_at": "2022-09-04T14:39:26.775022Z",
"structure_string": "Cd8 O2 F12\n1.0\n7.645479 0.000000 0.000000\n0.000000 7.645479 0.000000\n0.000000 0.000000 5.523069\nCd O F\n8 2 12\ndirect\n0.500000 0.248910 0.197157 Cd\n0.500000 0.751090 0.197157 Cd\n0.251090 0.000000 0.697157 Cd\n0.748910 0.000000 0.697157 Cd\n0.248910 0.500000 0.802843 Cd\n0.000000 0.251090 0.302843 Cd\n0.000000 0.748910 0.302843 Cd\n0.751090 0.500000 0.802843 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.921543 F\n0.500000 0.000000 0.421543 F\n0.000000 0.500000 0.578457 F\n0.000000 0.500000 0.078457 F\n0.786949 0.786949 0.000000 F\n0.286949 0.713051 0.500000 F\n0.286949 0.286949 0.500000 F\n0.786949 0.213051 0.000000 F\n0.213051 0.786949 0.000000 F\n0.713051 0.713051 0.500000 F\n0.213051 0.213051 0.000000 F\n0.713051 0.286949 0.500000 F\n",
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{
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{
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"structure_string": "Li1 Mg14 Bi1 O16\n1.0\n8.653412 0.000000 0.000000\n0.000000 8.659472 0.000000\n0.000000 0.000000 4.363451\nLi Mg Bi O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.228220 0.500000 Mg\n-0.000000 0.771780 0.500000 Mg\n0.500000 0.245894 0.500000 Mg\n0.500000 0.754106 0.500000 Mg\n0.245613 0.000000 0.500000 Mg\n0.263971 0.500000 0.500000 Mg\n0.754387 0.000000 0.500000 Mg\n0.736029 0.500000 0.500000 Mg\n0.253607 0.236852 0.000000 Mg\n0.253607 0.763148 0.000000 Mg\n0.746393 0.236852 -0.000000 Mg\n0.746393 0.763148 -0.000000 Mg\n-0.000000 0.500000 0.000000 Bi\n0.262029 -0.000000 -0.000000 O\n0.267757 0.500000 -0.000000 O\n0.737971 0.000000 -0.000000 O\n0.732243 0.500000 0.000000 O\n0.248531 0.252623 0.500000 O\n0.248531 0.747377 0.500000 O\n0.751469 0.252623 0.500000 O\n0.751469 0.747377 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.234040 0.000000 O\n-0.000000 0.765960 0.000000 O\n0.500000 0.249999 0.000000 O\n0.500000 0.750001 0.000000 O\n",
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{
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"updated_at": "2021-11-28T01:34:27.789000Z",
"spacegroup": 60
},
{
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"created_at": "2022-09-04T14:39:17.190538Z",
"structure_string": "Ni2 As4 O12\n1.0\n-2.422768 4.196358 0.000000\n0.000000 0.000000 9.041080\n4.845536 0.000000 0.000000\nNi As O\n2 4 12\ndirect\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.666667 0.250000 0.333333 As\n0.666667 0.750000 0.333333 As\n0.333333 0.250000 0.666667 As\n0.333333 0.750000 0.666667 As\n0.362097 0.363660 0.362097 O\n0.362097 0.863660 0.362097 O\n0.000000 0.363660 0.637903 O\n0.000000 0.863660 0.637903 O\n0.637903 0.363660 0.000000 O\n0.637903 0.863660 0.000000 O\n0.000000 0.136340 0.362097 O\n0.000000 0.636340 0.362097 O\n0.362097 0.136340 0.000000 O\n0.362097 0.636340 0.000000 O\n0.637903 0.136340 0.637903 O\n0.637903 0.636340 0.637903 O\n",
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"density_atomic": 0.09791243174572346,
"volume": 183.83773826336602,
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"formula_full": "Ni2 As4 O12",
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"updated_at": "2021-11-28T01:34:24.376000Z",
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},
{
"id": "mp-1023934",
"created_at": "2022-09-04T14:39:26.634275Z",
"structure_string": "Mo1 Se2\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 17.725712\nMo Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.094361 Se\n0.333333 0.666667 0.905639 Se\n",
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]
}