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{
"id": "mp-15203",
"created_at": "2022-09-04T14:44:54.954079Z",
"structure_string": "Li12 Ca24 W8 N32 O6\n1.0\n10.755208 0.000000 -3.802540\n-5.377604 9.314283 -3.802540\n0.000000 0.000000 11.407621\nLi Ca W N O\n12 24 8 32 6\ndirect\n0.250001 0.273974 0.023974 Li\n0.250000 0.976026 0.726027 Li\n0.773974 0.750000 0.523973 Li\n0.523974 0.773974 0.750000 Li\n0.726026 0.249999 0.976026 Li\n0.976026 0.726026 0.250000 Li\n0.749999 0.226026 0.476026 Li\n0.226027 0.476026 0.750000 Li\n0.273973 0.023974 0.250000 Li\n0.023974 0.249999 0.273974 Li\n0.476026 0.750000 0.226026 Li\n0.750000 0.523974 0.773974 Li\n0.593370 0.537481 0.208055 Ca\n0.962518 0.555889 0.670573 Ca\n0.291944 0.829426 0.385315 Ca\n0.906630 0.114686 0.944112 Ca\n0.114685 0.944112 0.906631 Ca\n0.944112 0.906630 0.114686 Ca\n0.093370 0.708056 0.037481 Ca\n0.170574 0.055889 0.462519 Ca\n0.329427 0.791945 0.885314 Ca\n0.444112 0.614686 0.406630 Ca\n0.614685 0.406630 0.444112 Ca\n0.037482 0.093370 0.708055 Ca\n0.055888 0.462519 0.170573 Ca\n0.885315 0.329426 0.791945 Ca\n0.708055 0.037481 0.093370 Ca\n0.462519 0.170574 0.055889 Ca\n0.791944 0.885314 0.329426 Ca\n0.670574 0.962519 0.555889 Ca\n0.829426 0.385314 0.291945 Ca\n0.385314 0.291945 0.829426 Ca\n0.537482 0.208056 0.593370 Ca\n0.208055 0.593370 0.537482 Ca\n0.555888 0.670573 0.962519 Ca\n0.406630 0.444111 0.614685 Ca\n0.275601 0.275601 0.275601 W\n0.724399 0.500000 0.000000 W\n0.500000 0.000000 0.724399 W\n0.000000 0.724399 0.500000 W\n0.500000 0.000000 0.224399 W\n0.000000 0.224399 0.500000 W\n0.224399 0.500000 0.000000 W\n0.775601 0.775601 0.775601 W\n0.109222 0.109223 0.109222 N\n0.890778 0.500000 0.000000 N\n0.500000 0.000000 0.890777 N\n0.000000 0.890778 0.500000 N\n0.500000 0.000000 0.390778 N\n0.000000 0.390777 0.500000 N\n0.390778 0.500000 0.000000 N\n0.609222 0.609223 0.609222 N\n0.418589 0.366743 0.234078 N\n0.133257 0.551846 0.867336 N\n0.265921 0.632665 0.184510 N\n0.081410 0.315489 0.948154 N\n0.315489 0.948154 0.081411 N\n0.948154 0.081411 0.315489 N\n0.918589 0.734078 0.866743 N\n0.367335 0.051846 0.633257 N\n0.132665 0.765922 0.684511 N\n0.448154 0.815489 0.581410 N\n0.815490 0.581411 0.448154 N\n0.866743 0.918589 0.734078 N\n0.051846 0.633257 0.367335 N\n0.684511 0.132665 0.765922 N\n0.734078 0.866743 0.918589 N\n0.633256 0.367335 0.051845 N\n0.765921 0.684511 0.132665 N\n0.867336 0.133257 0.551846 N\n0.632665 0.184511 0.265922 N\n0.184511 0.265922 0.632665 N\n0.366743 0.234078 0.418589 N\n0.234079 0.418589 0.366743 N\n0.551846 0.867335 0.133257 N\n0.581411 0.448154 0.815490 N\n0.125000 0.875000 0.250000 O\n0.625000 0.750000 0.375000 O\n0.875000 0.249999 0.125000 O\n0.250000 0.125000 0.875000 O\n0.750000 0.375000 0.625000 O\n0.375000 0.625000 0.750000 O\n",
"nsites": 82,
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"elements": [
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"Ca",
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"N",
"O"
],
"chemical_system": "Ca-Li-N-O-W",
"density": 4.446524108580336,
"density_atomic": 0.07175472847692045,
"volume": 1142.781831114794,
"volume_molar": 8.39267444505346,
"formula_full": "Li12 Ca24 W8 N32 O6",
"formula_reduced": "Li6Ca12W4N16O3",
"formula_anonymous": "A3B4C6D12E16",
"energy": -574.5025069,
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"spacegroup": 220
},
{
"id": "mp-29973",
"created_at": "2022-09-04T14:44:55.242158Z",
"structure_string": "Sr4 N4\n1.0\n1.898704 6.845901 0.000000\n-1.898704 6.845901 0.000000\n0.000000 0.570278 6.736417\nSr N\n4 4\ndirect\n0.646397 0.646397 0.093565 Sr\n0.353603 0.353603 0.906435 Sr\n0.847060 0.847060 0.389368 Sr\n0.152940 0.152940 0.610632 Sr\n0.977441 0.977441 0.082422 N\n0.022559 0.022559 0.917578 N\n0.753512 0.753512 0.749120 N\n0.246488 0.246488 0.250880 N\n",
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"elements": [
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],
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"density": 3.854517960980205,
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"formula_full": "Sr4 N4",
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"spacegroup": 12
},
{
"id": "mp-19884",
"created_at": "2022-09-04T14:44:55.256809Z",
"structure_string": "Mn12 P4\n1.0\n-4.470572 4.470572 2.224337\n4.470572 -4.470572 2.224337\n4.470572 4.470572 -2.224337\nMn P\n12 4\ndirect\n0.631274 0.957244 0.614834 Mn\n0.983560 0.368726 0.325970 Mn\n0.042756 0.657590 0.674030 Mn\n0.342410 0.016440 0.385166 Mn\n0.583684 0.536812 0.607232 Mn\n0.023548 0.416316 0.953128 Mn\n0.463188 0.070420 0.046872 Mn\n0.929580 0.976452 0.392768 Mn\n0.301644 0.324518 0.189217 Mn\n0.887574 0.698356 0.022874 Mn\n0.675482 0.864699 0.977126 Mn\n0.135301 0.112426 0.810783 Mn\n0.782970 0.532732 0.331428 P\n0.548458 0.217030 0.749762 P\n0.467268 0.798696 0.250238 P\n0.201304 0.451542 0.668572 P\n",
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"volume": 177.82252175479053,
"volume_molar": 6.692951601909442,
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"updated_at": "2021-11-28T01:36:41.492000Z",
"spacegroup": 82
},
{
"id": "mp-1519950",
"created_at": "2022-09-04T14:44:55.589557Z",
"structure_string": "K1 La1 Pr1 Sb1 O6\n1.0\n0.000000 -4.291730 -4.291730\n4.291730 -0.000000 -4.291730\n4.291730 -4.291730 0.000000\nK La Pr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n-0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Sb\n0.731776 0.268224 0.268224 O\n0.268224 0.731776 0.731776 O\n0.731776 0.268224 0.731776 O\n0.268224 0.731776 0.268224 O\n0.731776 0.731776 0.268224 O\n0.268224 0.268224 0.731776 O\n",
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],
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"formula_full": "K1 La1 Pr1 Sb1 O6",
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"formula_anonymous": "ABCDE6",
"energy": -72.13514637,
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"updated_at": "2021-11-28T01:36:40.994000Z",
"spacegroup": 216
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{
"id": "mp-1194630",
"created_at": "2022-09-04T14:44:55.191852Z",
"structure_string": "Na3 Gd3 H6 S6 O27\n1.0\n-3.512004 -6.082970 0.000000\n-3.512004 6.082970 0.000000\n0.000000 0.000000 -12.866845\nNa Gd H S O\n3 3 6 6 27\ndirect\n0.470774 0.470772 0.666642 Na\n0.529228 0.000001 0.999976 Na\n0.999999 0.529226 0.333309 Na\n0.558817 0.000003 0.500002 Gd\n0.999997 0.558813 0.833336 Gd\n0.441187 0.441183 0.166669 Gd\n0.034722 0.098022 0.459830 H\n0.901978 0.936700 0.793164 H\n0.063300 0.965278 0.126497 H\n0.965264 0.063295 0.206837 H\n0.936705 0.901969 0.540171 H\n0.098031 0.034736 0.873504 H\n0.556610 0.013466 0.740912 S\n0.986534 0.543144 0.074246 S\n0.456856 0.443390 0.407579 S\n0.443377 0.456864 0.925762 S\n0.543136 0.986513 0.259096 S\n0.013487 0.556623 0.592429 S\n0.752638 0.168717 0.802331 O\n0.831283 0.583921 0.135665 O\n0.416079 0.247362 0.468998 O\n0.247367 0.416083 0.864342 O\n0.583917 0.831285 0.197676 O\n0.168715 0.752633 0.531009 O\n0.379726 0.875259 0.815624 O\n0.124741 0.504466 0.148958 O\n0.495534 0.620274 0.482291 O\n0.620276 0.495525 0.851043 O\n0.504475 0.124751 0.184377 O\n0.875249 0.379724 0.517710 O\n0.613543 0.874947 0.673145 O\n0.125053 0.738596 0.006479 O\n0.261404 0.386457 0.339812 O\n0.386453 0.261402 0.993527 O\n0.738598 0.125051 0.326861 O\n0.874949 0.613547 0.660194 O\n0.487547 0.131938 0.666942 O\n0.868062 0.355609 0.000276 O\n0.644391 0.512453 0.333609 O\n0.512453 0.644384 0.999727 O\n0.355616 0.868069 0.333061 O\n0.131931 0.487547 0.666394 O\n0.904471 0.000011 0.500029 O\n0.999989 0.904461 0.833363 O\n0.095539 0.095529 0.166696 O\n",
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"formula_full": "Na3 Gd3 H6 S6 O27",
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{
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"structure_string": "Ce2 B8 Ir4 Os4\n1.0\n7.623747 0.000000 0.000000\n0.000000 7.623747 0.000000\n0.000000 0.000000 4.010063\nCe B Ir Os\n2 8 4 4\ndirect\n0.000000 0.500000 0.245635 Ce\n0.500000 0.000000 0.745635 Ce\n0.783977 0.160648 0.364036 B\n0.216023 0.839352 0.364036 B\n0.839352 0.783977 0.864036 B\n0.160648 0.216023 0.864036 B\n0.721648 0.337917 0.640791 B\n0.278352 0.662083 0.640791 B\n0.662083 0.721648 0.140791 B\n0.337917 0.278352 0.140791 B\n0.390134 0.658408 0.137383 Ir\n0.609866 0.341592 0.137383 Ir\n0.341592 0.390134 0.637383 Ir\n0.658408 0.609866 0.637383 Ir\n0.109643 0.854277 0.859973 Os\n0.890357 0.145723 0.859973 Os\n0.145723 0.109643 0.359973 Os\n0.854277 0.890357 0.359973 Os\n",
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{
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{
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"structure_string": "V2 Bi2 O8\n1.0\n-2.594020 2.594020 5.867083\n2.594020 -2.594020 5.867083\n2.594020 2.594020 -5.867083\nV Bi O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 V\n0.250000 0.750000 0.500000 V\n0.000000 0.000000 0.000000 Bi\n0.750000 0.250000 0.500000 Bi\n0.170125 0.562675 0.890939 O\n0.312675 0.921736 0.892550 O\n0.029186 0.420125 0.107450 O\n0.671736 0.279186 0.109061 O\n0.078264 0.970814 0.390939 O\n0.720814 0.829875 0.392550 O\n0.579875 0.687325 0.609061 O\n0.437325 0.328264 0.607450 O\n",
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{
"id": "mp-773504",
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"structure_string": "V3 Sb2 P6 O24\n1.0\n8.977605 0.183635 0.129616\n4.297762 -7.479927 0.000000\n4.297761 -2.505275 -7.047901\nV Sb P O\n3 2 6 24\ndirect\n0.052143 0.649285 0.649285 V\n0.424312 0.858563 0.858563 V\n0.002708 0.332431 0.332431 V\n0.895756 0.034748 0.034748 Sb\n0.553480 0.482173 0.482173 Sb\n0.269859 0.256433 0.549806 P\n0.269859 0.923901 0.256433 P\n0.269859 0.549806 0.923901 P\n0.740357 0.478102 0.041679 P\n0.740357 0.041679 0.739862 P\n0.740357 0.739862 0.478102 P\n0.109258 0.109280 0.293368 O\n0.109258 0.488095 0.109280 O\n0.109258 0.293368 0.488095 O\n0.271707 0.062348 0.712578 O\n0.441454 0.273962 0.395384 O\n0.195186 0.400959 0.647969 O\n0.271707 0.953367 0.062348 O\n0.195186 0.755886 0.400959 O\n0.565540 0.634885 0.021027 O\n0.195186 0.647969 0.755886 O\n0.744149 0.297423 0.038871 O\n0.565540 0.021027 0.778548 O\n0.441454 0.889199 0.273962 O\n0.271707 0.712578 0.953367 O\n0.755970 0.427520 0.238640 O\n0.441454 0.395384 0.889199 O\n0.755970 0.238640 0.577870 O\n0.744149 0.038871 0.919558 O\n0.755970 0.577870 0.427520 O\n0.565540 0.778548 0.634885 O\n0.744149 0.919558 0.297423 O\n0.906330 0.661514 0.533866 O\n0.906330 0.533866 0.898288 O\n0.906330 0.898288 0.661514 O\n",
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