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{
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{
"id": "mp-1210688",
"created_at": "2022-09-04T14:40:54.272850Z",
"structure_string": "Na11 Ti1 Nb2 Si4 P2 O24 F2\n1.0\n5.617235 0.000000 0.000000\n-0.082796 7.285563 0.000000\n-1.439393 -0.736597 14.617508\nNa Ti Nb Si P O F\n11 1 2 4 2 24 2\ndirect\n0.246167 0.735468 0.078534 Na\n0.753833 0.264532 0.921466 Na\n0.289693 0.010850 0.264172 Na\n0.710307 0.989150 0.735828 Na\n0.816032 0.019097 0.100585 Na\n0.183968 0.980903 0.899415 Na\n0.000000 0.500000 0.500000 Na\n0.802164 0.493571 0.133291 Na\n0.197836 0.506429 0.866709 Na\n0.497065 0.243841 0.501509 Na\n0.502935 0.756159 0.498491 Na\n0.000000 0.000000 0.500000 Ti\n0.297660 0.491664 0.283176 Nb\n0.702340 0.508336 0.716824 Nb\n0.186155 0.219689 0.696913 Si\n0.813845 0.780311 0.303087 Si\n0.799230 0.204973 0.315209 Si\n0.200770 0.795027 0.684791 Si\n0.311312 0.255761 0.066371 P\n0.688688 0.744239 0.933629 P\n0.012763 0.312867 0.272293 O\n0.987237 0.687133 0.727707 O\n0.841753 0.195709 0.426211 O\n0.158247 0.804291 0.573789 O\n0.255656 0.430065 0.129791 O\n0.744344 0.569935 0.870209 O\n0.203814 0.006459 0.734508 O\n0.796186 0.993541 0.265492 O\n0.317877 0.515500 0.406573 O\n0.682123 0.484500 0.593427 O\n0.538391 0.286644 0.282667 O\n0.461609 0.713356 0.717333 O\n0.564459 0.676290 0.258481 O\n0.435541 0.323710 0.741519 O\n0.583990 0.256967 0.056436 O\n0.416010 0.743033 0.943564 O\n0.234336 0.074626 0.108431 O\n0.765664 0.925374 0.891569 O\n0.167787 0.273232 0.971189 O\n0.832213 0.726768 0.028811 O\n0.046220 0.696163 0.255311 O\n0.953780 0.303837 0.744689 O\n0.160307 0.206893 0.585600 O\n0.839693 0.793107 0.414400 O\n0.276329 0.002432 0.424373 F\n0.723671 0.997568 0.575627 F\n",
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"F"
],
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"volume": 598.2174143718792,
"volume_molar": 7.831629292240659,
"formula_full": "Na11 Ti1 Nb2 Si4 P2 O24 F2",
"formula_reduced": "Na11TiNb2Si4P2(O12F)2",
"formula_anonymous": "AB2C2D2E4F11G24",
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"spacegroup": 2
},
{
"id": "mp-1195293",
"created_at": "2022-09-04T14:45:17.176450Z",
"structure_string": "Na4 Sb10 C4 S4 N4 O6 F18\n1.0\n7.150351 0.000000 0.000000\n1.187837 9.478702 0.000000\n2.982200 3.400534 12.895882\nNa Sb C S N O F\n4 10 4 4 4 6 18\ndirect\n0.878339 0.704291 0.459648 Na\n0.121661 0.295709 0.540352 Na\n0.335447 0.857106 0.585678 Na\n0.664553 0.142894 0.414322 Na\n0.561434 0.356869 0.614428 Sb\n0.438566 0.643131 0.385572 Sb\n0.236042 0.080094 0.798247 Sb\n0.763958 0.919906 0.201753 Sb\n0.704127 0.957281 0.724856 Sb\n0.295873 0.042719 0.275144 Sb\n0.451936 0.658387 0.857960 Sb\n0.548064 0.341613 0.142040 Sb\n0.959309 0.572520 0.736353 Sb\n0.040691 0.427480 0.263647 Sb\n0.743378 0.265424 0.871918 C\n0.256622 0.734576 0.128082 C\n0.958007 0.711114 0.955752 C\n0.041993 0.288886 0.044248 C\n0.753593 0.091933 0.922589 S\n0.246407 0.908067 0.077411 S\n0.752187 0.702089 0.034695 S\n0.247813 0.297911 0.965305 S\n0.731994 0.394705 0.835273 N\n0.268006 0.605295 0.164727 N\n0.104895 0.720383 0.893674 N\n0.895105 0.279617 0.106326 N\n0.501115 0.141772 0.726143 O\n0.498885 0.858228 0.273857 O\n0.445818 0.879042 0.807942 O\n0.554182 0.120958 0.192058 O\n0.727741 0.704591 0.770977 O\n0.272259 0.295409 0.229023 O\n0.462697 0.259137 0.525310 F\n0.537303 0.740863 0.474690 F\n0.810595 0.230673 0.597491 F\n0.189405 0.769327 0.402509 F\n0.696136 0.474011 0.466492 F\n0.303864 0.525989 0.533508 F\n0.181456 0.027460 0.674630 F\n0.818544 0.972540 0.325370 F\n0.161132 0.287700 0.712616 F\n0.838868 0.712300 0.287384 F\n0.640109 0.949407 0.589799 F\n0.359891 0.050593 0.410201 F\n0.387892 0.642844 0.727499 F\n0.612108 0.357156 0.272501 F\n0.869820 0.529046 0.619162 F\n0.130180 0.470954 0.380838 F\n0.040727 0.760188 0.625867 F\n0.959273 0.239812 0.374133 F\n",
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"elements": [
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],
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"volume_molar": 10.527086210787923,
"formula_full": "Na4 Sb10 C4 S4 N4 O6 F18",
"formula_reduced": "Na2Sb5C2S2N2(OF3)3",
"formula_anonymous": "A2B2C2D2E3F5G9",
"energy": -290.79661641,
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"updated_at": "2021-11-28T01:36:59.496000Z",
"spacegroup": 2
},
{
"id": "mp-1218684",
"created_at": "2022-09-04T14:43:04.512518Z",
"structure_string": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14\n1.0\n-3.811718 3.811718 0.000000\n-3.811718 -3.811718 0.000000\n-3.811718 0.000000 12.073439\nSr Ca Y Fe Cu Pb O\n4 1 1 1 4 1 14\ndirect\n0.104705 0.604705 0.790590 Sr\n0.606004 0.106004 0.787992 Sr\n0.395296 0.895296 0.209410 Sr\n0.893997 0.393996 0.212008 Sr\n0.750000 0.250000 0.500000 Ca\n0.250000 0.750000 0.500000 Y\n0.000000 0.000000 0.000000 Fe\n0.181693 0.181694 0.636613 Cu\n0.678796 0.678796 0.642409 Cu\n0.321204 0.321205 0.357591 Cu\n0.818306 0.818306 0.363387 Cu\n0.500000 0.500000 0.000000 Pb\n0.431086 0.933416 0.626639 O\n0.942274 0.439945 0.626639 O\n0.942274 0.933416 0.626639 O\n0.431086 0.439945 0.626639 O\n0.560054 0.057726 0.373361 O\n0.066585 0.568914 0.373361 O\n0.066584 0.057726 0.373361 O\n0.560055 0.568913 0.373361 O\n0.076281 0.076281 0.847438 O\n0.589243 0.589243 0.821513 O\n0.410757 0.410757 0.178487 O\n0.923719 0.923719 0.152562 O\n0.500571 0.000571 0.998859 O\n0.999429 0.499429 0.001141 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Ca-Cu-Fe-O-Pb-Sr-Y",
"density": 5.777633587414118,
"density_atomic": 0.07410897968869222,
"volume": 350.83467764928844,
"volume_molar": 8.126060816512464,
"formula_full": "Sr4 Ca1 Y1 Fe1 Cu4 Pb1 O14",
"formula_reduced": "Sr4CaYFeCu4PbO14",
"formula_anonymous": "ABCDE4F4G14",
"energy": -169.65221476,
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"updated_at": "2021-11-28T01:35:54.268000Z",
"spacegroup": 119
},
{
"id": "mp-542553",
"created_at": "2022-09-04T14:43:08.714130Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n9.101670 6.092412 0.000000\n-9.101670 6.092412 0.000000\n0.000000 2.860913 10.913001\nCu As H C Br N O\n6 8 36 16 6 4 8\ndirect\n0.877907 0.122093 0.250000 Cu\n0.122093 0.877907 0.750000 Cu\n0.153283 0.457049 0.241702 Cu\n0.542951 0.846717 0.258298 Cu\n0.846717 0.542951 0.758298 Cu\n0.457049 0.153283 0.741702 Cu\n0.880138 0.253358 0.062222 As\n0.746642 0.119862 0.437778 As\n0.119862 0.746642 0.937778 As\n0.253358 0.880138 0.562222 As\n0.178493 0.483357 0.028198 As\n0.516643 0.821507 0.471802 As\n0.821507 0.516643 0.971802 As\n0.483357 0.178493 0.528198 As\n0.708424 0.123865 0.948138 H\n0.876135 0.291576 0.551862 H\n0.291576 0.876135 0.051862 H\n0.123865 0.708424 0.448138 H\n0.854796 0.252787 0.843379 H\n0.747213 0.145204 0.656621 H\n0.145204 0.747213 0.156621 H\n0.252787 0.854796 0.343379 H\n0.861141 0.097425 0.914495 H\n0.902575 0.138859 0.585505 H\n0.138859 0.902575 0.085505 H\n0.097425 0.861141 0.414495 H\n0.415276 0.497126 0.959117 H\n0.502874 0.584724 0.540883 H\n0.584724 0.502874 0.040883 H\n0.497126 0.415276 0.459117 H\n0.288758 0.337886 0.950154 H\n0.662114 0.711242 0.549846 H\n0.711242 0.662114 0.049846 H\n0.337886 0.288758 0.450154 H\n0.328224 0.485482 0.834545 H\n0.514518 0.671776 0.665455 H\n0.671776 0.514518 0.165455 H\n0.485482 0.328224 0.334545 H\n0.833505 0.607469 0.483188 H\n0.392531 0.166495 0.016812 H\n0.166495 0.392531 0.516812 H\n0.607469 0.833505 0.983188 H\n0.826469 0.655601 0.326236 H\n0.344399 0.173531 0.173764 H\n0.173531 0.344399 0.673764 H\n0.655601 0.826469 0.826236 H\n0.724399 0.486534 0.412273 H\n0.513466 0.275601 0.087727 H\n0.275601 0.513466 0.587727 H\n0.486534 0.724399 0.912273 H\n0.818934 0.172246 0.925845 C\n0.827754 0.181066 0.574155 C\n0.181066 0.827754 0.074155 C\n0.172246 0.818934 0.425845 C\n0.319211 0.447506 0.931880 C\n0.552494 0.680789 0.568120 C\n0.680789 0.552494 0.068120 C\n0.447506 0.319211 0.431880 C\n0.928376 0.530369 0.358153 C\n0.469631 0.071624 0.141847 C\n0.071624 0.469631 0.641847 C\n0.530369 0.928376 0.858153 C\n0.822535 0.572817 0.396772 C\n0.427183 0.177465 0.103228 C\n0.177465 0.427183 0.603228 C\n0.572817 0.822535 0.896772 C\n0.393218 0.606782 0.250000 Br\n0.606782 0.393218 0.750000 Br\n0.108630 0.211294 0.292008 Br\n0.788706 0.891370 0.207992 Br\n0.891370 0.788706 0.707992 Br\n0.211294 0.108630 0.792008 Br\n0.014820 0.496925 0.327305 N\n0.503075 0.985180 0.172695 N\n0.985180 0.503075 0.672695 N\n0.496925 0.014820 0.827305 N\n0.784741 0.357565 0.077248 O\n0.642435 0.215259 0.422752 O\n0.215259 0.642435 0.922752 O\n0.357565 0.784741 0.577248 O\n0.041028 0.373720 0.965361 O\n0.626280 0.958972 0.534639 O\n0.958972 0.626280 0.034639 O\n0.373720 0.041028 0.465361 O\n",
"nsites": 84,
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"elements": [
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"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.569202916478781,
"density_atomic": 0.06940563713249744,
"volume": 1210.2763330252483,
"volume_molar": 8.676731471398432,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -449.696832,
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"updated_at": "2021-11-28T01:36:00.632000Z",
"spacegroup": 15
},
{
"id": "mp-1236476",
"created_at": "2022-09-04T14:47:15.579295Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.891150 0.000000 0.000000\n0.000000 3.907205 0.015722\n0.000000 0.053419 14.924579\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.505297 0.786964 Ba\n0.500000 0.535886 0.125346 Sr\n0.500000 0.518586 0.361128 Li\n0.500000 0.512781 0.537339 Nd\n0.000000 0.062726 0.969825 Tl\n0.000000 0.009677 0.640739 Cu\n0.000000 0.016559 0.409384 Cu\n0.500000 0.010496 0.631741 O\n0.000000 0.509916 0.632451 O\n0.500000 0.016463 0.416020 O\n0.000000 0.516263 0.416339 O\n0.000000 0.990985 0.825341 O\n0.000000 0.976342 0.122678 O\n0.500000 0.415691 0.973664 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 5.998071314732212,
"density_atomic": 0.06170040726110021,
"volume": 226.9028783028224,
"volume_molar": 9.76029337134819,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -84.42679772,
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"updated_at": "2021-11-28T01:38:01.937000Z",
"spacegroup": 6
},
{
"id": "mp-1199124",
"created_at": "2022-09-04T14:44:03.935977Z",
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"nelements": 7,
"elements": [
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"chemical_system": "Al-Cl-H-N-Na-O-S",
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"density_atomic": 0.09958222876789767,
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"volume_molar": 6.047405078707535,
"formula_full": "Na4 Al8 H72 S16 N16 Cl4 O72",
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"updated_at": "2021-11-28T01:36:28.495000Z",
"spacegroup": 142
},
{
"id": "mp-738597",
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0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n",
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"elements": [
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],
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"density_atomic": 0.09211228732714885,
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"volume_molar": 6.537825663379283,
"formula_full": "H96 Ru4 C28 S12 N4 Cl12 O16",
"formula_reduced": "H24RuC7S3NCl3O4",
"formula_anonymous": "ABC3D3E4F7G24",
"energy": -884.01117489,
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"band_gap": 2.7961,
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"updated_at": "2021-11-28T01:38:17.299000Z",
"spacegroup": 14
},
{
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{
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}
]
}