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{
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{
"id": "jvasp-93122",
"created_at": "2022-09-04T14:35:57.180341Z",
"updated_at": "2022-09-04T14:35:57.180359Z",
"structure_string": "La1 Mg6 Mo1\n1.0\n6.707402 0.433664 0.000000\n-2.978136 5.158283 0.000000\n0.000000 0.000000 5.112844\nLa Mg Mo\n1 6 1\ndirect\n0.140158 0.320078 0.250000 La\n0.644772 0.323403 0.250000 Mg\n0.644771 0.821366 0.250000 Mg\n0.342093 0.157859 0.749999 Mg\n0.342092 0.684235 0.749999 Mg\n0.806222 0.153111 0.749999 Mg\n0.901544 0.700772 0.749999 Mg\n0.178344 0.839170 0.250000 Mo\n",
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{
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"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
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],
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"formula_full": "Ca2 Mg2 P2 O8 F2",
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{
"id": "jvasp-2205",
"created_at": "2022-09-04T14:36:52.221947Z",
"updated_at": "2022-09-04T14:36:52.221975Z",
"structure_string": "Al2 Hg1 Se4\n1.0\n5.259263 0.000000 -2.467332\n-1.157525 5.130301 -2.467332\n-0.011502 -0.014386 6.814363\nAl Hg Se\n2 1 4\ndirect\n0.250001 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Hg\n0.125499 0.137045 0.719984 Se\n0.594486 0.582938 0.719984 Se\n0.862954 0.405514 0.280016 Se\n0.417062 0.874501 0.280016 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.161942175140547,
"density_atomic": 0.03814941053617281,
"volume": 183.48907366111686,
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"formula_full": "Al2 Hg1 Se4",
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"formula_anonymous": "AB2C4",
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"spacegroup": 82
},
{
"id": "jvasp-65165",
"created_at": "2022-09-04T14:36:10.413381Z",
"updated_at": "2022-09-04T14:36:10.413404Z",
"structure_string": "Hf1 Be1 Bi4\n1.0\n0.000000 4.510138 4.510138\n4.510138 0.000000 4.510138\n4.510138 4.510138 0.000000\nHf Be Bi\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Hf\n0.000000 0.000000 0.000000 Be\n0.124230 0.625257 0.625257 Bi\n0.625257 0.625257 0.625257 Bi\n0.625257 0.124230 0.625257 Bi\n0.625257 0.625257 0.124230 Bi\n",
"nsites": 6,
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"elements": [
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"Be",
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],
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"density": 9.26200721628273,
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"volume": 183.48454411813594,
"volume_molar": 18.41616253273075,
"formula_full": "Hf1 Be1 Bi4",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-112335",
"created_at": "2022-09-04T14:38:26.338084Z",
"updated_at": "2022-09-04T14:38:26.338100Z",
"structure_string": "Ca2 Ga2 H10\n1.0\n4.302044 0.000000 0.000000\n-0.000000 6.379686 1.474193\n-0.000000 0.013632 6.688306\nCa Ga H\n2 2 10\ndirect\n0.998861 0.827898 0.673888 Ca\n0.498862 0.172102 0.326112 Ca\n0.242255 0.712316 0.202304 Ga\n0.742255 0.287684 0.797696 Ga\n0.071439 0.660738 0.006550 H\n0.571438 0.339262 -0.006551 H\n0.498131 0.871720 0.582157 H\n0.998131 0.128281 0.417843 H\n0.465053 0.521632 0.298500 H\n0.965053 0.478368 0.701500 H\n0.446479 0.920203 0.129391 H\n0.946479 0.079797 0.870609 H\n0.979577 0.742376 0.359594 H\n0.479578 0.257624 0.640406 H\n",
"nsites": 14,
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"elements": [
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"density": 2.0786876137761268,
"density_atomic": 0.07630312761406059,
"volume": 183.47871755416983,
"volume_molar": 7.892390454110668,
"formula_full": "Ca2 Ga2 H10",
"formula_reduced": "CaGaH5",
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},
{
"id": "jvasp-112113",
"created_at": "2022-09-04T14:38:41.636366Z",
"updated_at": "2022-09-04T14:38:41.636384Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.754920 0.138088 0.640458\n1.093805 4.366426 0.621918\n0.192280 0.259845 11.352759\nCd H C O\n1 10 7 4\ndirect\n0.945220 0.891851 0.202061 Cd\n0.422936 0.742709 0.548698 H\n0.534753 0.666236 0.778804 H\n0.077603 0.641098 0.822427 H\n0.217079 0.183845 0.707667 H\n0.671786 0.212531 0.657041 H\n0.782478 0.180184 0.902557 H\n0.386310 0.058057 0.910617 H\n0.098310 0.232389 0.508610 H\n0.929254 0.616630 0.440064 H\n-0.027617 0.741164 0.618057 H\n0.478331 0.392179 0.370194 C\n0.168385 0.450993 0.475600 C\n0.240920 0.589640 0.581533 C\n0.386435 0.350033 0.685190 C\n0.364709 0.501246 0.798380 C\n0.479031 0.267559 0.907143 C\n0.324738 0.387758 0.028941 C\n0.136589 0.669113 0.030869 O\n0.490092 0.614967 0.284391 O\n0.710007 0.126541 0.370025 O\n0.380391 0.196026 0.124983 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 2.448735937352078,
"density_atomic": 0.11990776085184601,
"volume": 183.47436265766365,
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"formula_full": "Cd1 H10 C7 O4",
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{
"id": "jvasp-91602",
"created_at": "2022-09-04T14:36:17.882303Z",
"updated_at": "2022-09-04T14:36:17.882330Z",
"structure_string": "Mg6 Mn2\n1.0\n0.000000 -4.680200 0.000000\n-0.032518 0.000000 -4.722505\n8.317337 0.000000 2.369383\nMg Mn\n6 2\ndirect\n0.750000 0.433132 0.366982 Mg\n0.250000 0.566870 0.633018 Mg\n0.750000 0.060121 0.615664 Mg\n0.250000 0.939881 0.384336 Mg\n0.750000 0.244487 0.994885 Mg\n0.250000 0.755515 0.005116 Mg\n0.750000 0.847020 0.197524 Mn\n0.250000 0.152981 0.802476 Mn\n",
"nsites": 8,
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"elements": [
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"density": 2.3143112399598382,
"density_atomic": 0.04360352326158411,
"volume": 183.47141243625646,
"volume_molar": 13.811133389089385,
"formula_full": "Mg6 Mn2",
"formula_reduced": "Mg3Mn",
"formula_anonymous": "AB3",
"energy_above_hull": 0.7193810344827588,
"spacegroup": 63
},
{
"id": "jvasp-29973",
"created_at": "2022-09-04T14:37:57.050588Z",
"updated_at": "2022-09-04T14:37:57.050615Z",
"structure_string": "Ni2 P2 S6\n1.0\n5.535548 0.000425 1.821202\n2.767435 5.045386 0.910514\n-0.091852 0.000137 6.539265\nNi P S\n2 2 6\ndirect\n0.332914 0.334172 -0.000000 Ni\n0.667086 0.665828 -0.000001 Ni\n0.060033 0.000002 0.824480 P\n0.939966 0.999999 0.175518 P\n0.082071 0.345950 0.756885 S\n0.571981 0.345946 0.243115 S\n0.263521 0.999999 0.243187 S\n0.736478 0.000002 0.756812 S\n0.428019 0.654054 0.756884 S\n0.917929 0.654051 0.243113 S\n",
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"volume": 183.47124840209622,
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"formula_full": "Ni2 P2 S6",
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"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-12675",
"created_at": "2022-09-04T14:37:06.492977Z",
"updated_at": "2022-09-04T14:37:06.493001Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.091381 0.000000 -2.107150\n-0.872078 5.016138 -2.107150\n-0.006095 -0.007246 7.189851\nPb W O\n2 2 8\ndirect\n0.375000 0.124999 0.750000 Pb\n0.625000 0.875000 0.250000 Pb\n0.875000 0.625000 0.750000 W\n0.125000 0.375000 0.250000 W\n0.190576 0.564089 0.915707 O\n0.351619 0.690576 0.415707 O\n0.064089 0.225131 0.415707 O\n0.725131 0.851618 0.915707 O\n0.274869 0.148381 0.084293 O\n0.935911 0.774869 0.584293 O\n0.648381 0.309424 0.584293 O\n0.809424 0.435911 0.084293 O\n",
"nsites": 12,
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"density": 8.237004285400014,
"density_atomic": 0.06540698957344754,
"volume": 183.46663068057623,
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"formula_full": "Pb2 W2 O8",
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"spacegroup": 88
},
{
"id": "jvasp-119143",
"created_at": "2022-09-04T14:38:51.324887Z",
"updated_at": "2022-09-04T14:38:51.324914Z",
"structure_string": "Sr3 Nd1 Mn2 O8\n1.0\n6.753506 -0.037717 0.000000\n-4.527853 5.010968 0.000000\n-0.000000 -0.000000 5.448675\nSr Nd Mn O\n3 1 2 8\ndirect\n0.643930 0.356070 -0.000000 Sr\n0.358560 0.641440 -0.000000 Sr\n0.855503 0.144497 0.500000 Sr\n0.137552 0.862448 0.500000 Nd\n0.498644 0.501356 0.500000 Mn\n0.998403 0.001596 -0.000000 Mn\n0.843120 0.156880 -0.000000 O\n0.331291 0.668710 0.500000 O\n0.658541 0.341459 0.500000 O\n0.160139 0.839862 -0.000000 O\n0.249565 0.242406 0.255572 O\n0.757595 0.750435 0.744429 O\n0.249565 0.242406 0.744429 O\n0.757595 0.750435 0.255572 O\n",
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"density_atomic": 0.0763103364903339,
"volume": 183.46138470734374,
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"formula_full": "Sr3 Nd1 Mn2 O8",
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"spacegroup": 38
},
{
"id": "jvasp-10132",
"created_at": "2022-09-04T14:38:11.280724Z",
"updated_at": "2022-09-04T14:38:11.280758Z",
"structure_string": "Na4 Cu4 O4\n1.0\n4.385810 0.000000 1.633040\n2.192904 6.261061 0.816520\n0.008156 0.000000 6.684037\nNa Cu O\n4 4 4\ndirect\n0.922250 0.827745 0.827746 Na\n0.250003 0.827745 0.172255 Na\n0.250004 0.172254 0.827746 Na\n0.577742 0.172254 0.172255 Na\n0.899968 0.500000 0.200063 Cu\n0.899969 0.200063 0.500000 Cu\n0.600031 0.799937 0.500000 Cu\n0.600032 0.500000 0.799937 Cu\n0.454784 0.795210 0.795210 O\n0.750005 0.795210 0.204790 O\n0.750006 0.204790 0.795210 O\n0.045205 0.204790 0.204790 O\n",
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"formula_full": "Na4 Cu4 O4",
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"spacegroup": 139
},
{
"id": "jvasp-51629",
"created_at": "2022-09-04T14:38:35.880713Z",
"updated_at": "2022-09-04T14:38:35.880739Z",
"structure_string": "Pb2 W2 O8\n1.0\n5.498980 0.311715 -0.002824\n-0.313331 5.501595 -0.003277\n-2.590023 -2.903158 6.047133\nPb W O\n2 2 8\ndirect\n0.625893 0.375447 0.248589 Pb\n0.375916 0.625463 0.748631 Pb\n0.125936 0.875490 0.248680 W\n0.875858 0.125421 0.748541 W\n0.810205 0.648853 0.082866 O\n0.649282 0.275374 0.582864 O\n0.352568 0.725628 0.414408 O\n0.275835 0.936270 0.082855 O\n0.065031 0.191115 0.414365 O\n0.191604 0.352024 0.914373 O\n0.725953 0.064589 0.914347 O\n-0.063231 0.809837 0.582801 O\n",
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],
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"volume": 183.44303234996048,
"volume_molar": 9.205998018772462,
"formula_full": "Pb2 W2 O8",
"formula_reduced": "PbWO4",
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"spacegroup": 88
}
]
}