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{
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{
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"formula_full": "Co2 H4 C4 N8",
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{
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"spacegroup": 139
},
{
"id": "mp-1222613",
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"structure_string": "Li2 Mg1 Tl1\n1.0\n0.000000 3.425973 3.425973\n3.425973 0.000000 3.425973\n3.425973 3.425973 0.000000\nLi Mg Tl\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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"density": 5.0084681827554265,
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"formula_full": "Li2 Mg1 Tl1",
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{
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"structure_string": "Sr2 S4\n1.0\n-3.070037 3.070037 3.874433\n3.070037 -3.070037 3.874433\n3.070037 3.070037 -3.874433\nSr S\n2 4\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.877943 0.377943 0.255886 S\n0.377943 0.122057 0.500000 S\n0.122057 0.622057 0.744114 S\n0.622057 0.877943 0.500000 S\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:32.435000Z",
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{
"id": "mp-1521886",
"created_at": "2022-09-04T14:39:15.542389Z",
"structure_string": "Ba2 Ce4 Eu2 O12\n1.0\n0.000000 6.211992 0.000000\n0.000000 0.000000 6.218923\n8.816025 0.000000 0.000000\nBa Ce Eu O\n2 4 2 12\ndirect\n0.242839 0.526497 0.000000 Ba\n0.757161 0.026497 0.000000 Ba\n0.750413 0.498891 0.744285 Ce\n0.249587 -0.001109 0.744285 Ce\n0.750413 0.498891 0.255715 Ce\n0.249587 -0.001109 0.255715 Ce\n0.744163 0.968778 0.500000 Eu\n0.255837 0.468778 0.500000 Eu\n0.325888 0.984281 0.000000 O\n0.859291 0.531434 0.500000 O\n0.140709 0.031434 0.500000 O\n0.674112 0.484281 0.000000 O\n0.545321 0.202548 0.687894 O\n0.042795 0.293066 0.787067 O\n0.957205 0.793066 0.212933 O\n0.454679 0.702548 0.312106 O\n0.957205 0.793066 0.787067 O\n0.454679 0.702548 0.687894 O\n0.545321 0.202548 0.312106 O\n0.042795 0.293066 0.212933 O\n",
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"density": 6.48964488073043,
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"volume": 340.5797955329128,
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"formula_full": "Ba2 Ce4 Eu2 O12",
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"energy": -179.42585613,
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{
"id": "mp-775927",
"created_at": "2022-09-04T14:39:15.545264Z",
"structure_string": "Li8 V2 Te2 W4 O24\n1.0\n-5.554974 -3.005468 4.190816\n5.566328 -2.886536 4.287941\n0.725071 6.402820 4.365738\nLi V Te W O\n8 2 2 4 24\ndirect\n0.206965 0.787175 0.272464 Li\n0.707002 0.287130 0.272457 Li\n0.714177 0.776442 0.811772 Li\n0.214170 0.276446 0.811848 Li\n0.713995 0.289668 0.810207 Li\n0.213996 0.789660 0.810222 Li\n0.213344 0.299872 0.272957 Li\n0.713375 0.799900 0.273034 Li\n0.004110 0.009228 0.021434 V\n0.504232 0.509196 0.021750 V\n0.987000 0.513433 0.515872 Te\n0.486974 0.013462 0.515834 Te\n0.994957 0.002102 0.520665 W\n0.496320 0.997699 0.003209 W\n0.996455 0.497666 0.003242 W\n0.494895 0.502132 0.520655 W\n0.938282 0.756022 0.422321 O\n0.438204 0.256010 0.422314 O\n0.934213 0.933019 0.738931 O\n0.434118 0.433068 0.738805 O\n0.751074 0.946026 0.041598 O\n0.251164 0.446130 0.041539 O\n0.782059 0.068183 0.411299 O\n0.282009 0.568191 0.411281 O\n0.461864 0.751161 0.921863 O\n0.961777 0.251181 0.921829 O\n0.558573 0.073208 0.751913 O\n0.058642 0.573256 0.751991 O\n0.448458 0.911193 0.223110 O\n0.948461 0.411185 0.223095 O\n0.551651 0.241861 0.047938 O\n0.051684 0.741805 0.047998 O\n0.242393 0.909677 0.553501 O\n0.742355 0.409608 0.553475 O\n0.251728 0.036289 0.929379 O\n0.751728 0.536292 0.929415 O\n0.077464 0.047303 0.235589 O\n0.577597 0.547346 0.235837 O\n0.100054 0.221574 0.564887 O\n0.600082 0.721602 0.564872 O\n",
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{
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"structure_string": "Ca1 Cu2 P2\n1.0\n-2.012752 2.012752 4.869514\n2.012752 -2.012752 4.869514\n2.012752 2.012752 -4.869514\nCa Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.618558 0.618558 0.000000 P\n0.381442 0.381442 0.000000 P\n",
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{
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"structure_string": "Li14 V6 P16 O58\n1.0\n9.865236 0.000000 0.000000\n-4.918173 -8.556509 0.000000\n-0.147568 0.058769 -13.918047\nLi V P O\n14 6 16 58\ndirect\n0.329161 0.234394 0.064912 Li\n0.313346 0.086747 0.562949 Li\n0.774843 0.688368 0.559894 Li\n0.663093 0.331364 0.383541 Li\n0.668420 0.329480 0.882693 Li\n0.905730 0.674439 0.061486 Li\n0.766619 0.095508 0.063243 Li\n0.094554 0.775489 0.441229 Li\n0.912173 0.225994 0.561928 Li\n0.331474 0.669336 0.113605 Li\n0.226942 0.323119 0.436395 Li\n0.680528 0.905993 0.435402 Li\n0.673251 0.768605 0.939030 Li\n0.043009 0.029937 0.999205 Li\n0.000149 0.564916 0.248351 V\n0.006399 0.436433 0.755992 V\n0.429169 0.996292 0.750894 V\n0.566175 0.001199 0.248440 V\n0.431890 0.431207 0.249867 V\n0.565877 0.567279 0.746842 V\n0.319925 0.226628 0.843427 P\n0.323227 0.088570 0.345619 P\n0.769417 0.676529 0.341951 P\n0.669607 0.335150 0.122571 P\n0.668002 0.332439 0.627565 P\n0.909054 0.683271 0.842473 P\n0.084921 0.765451 0.659057 P\n0.774599 0.090360 0.842728 P\n0.221807 0.911803 0.157474 P\n0.912227 0.233803 0.344621 P\n0.084513 0.310238 0.157197 P\n0.331456 0.664227 0.374833 P\n0.337651 0.670682 0.872489 P\n0.229368 0.316826 0.659365 P\n0.679259 0.913706 0.657657 P\n0.679220 0.769746 0.156088 P\n0.245336 0.242883 0.569294 O\n0.326881 0.245983 0.344836 O\n0.209571 0.008747 0.078166 O\n0.346317 0.084874 0.833913 O\n0.481181 0.375669 0.830879 O\n0.518086 0.329658 0.157856 O\n0.630813 0.509645 0.326874 O\n0.765421 0.762816 0.068338 O\n0.740262 0.661115 0.835053 O\n0.515936 0.185965 0.664661 O\n0.490789 0.119727 0.327149 O\n0.670691 0.485807 0.664630 O\n0.682603 0.349435 0.014536 O\n0.670799 0.333491 0.519476 O\n0.817433 0.487004 0.166913 O\n0.626707 0.105971 0.829738 O\n0.676805 0.189755 0.158546 O\n0.922564 0.670015 0.342909 O\n0.996245 0.787421 0.750447 O\n0.995834 0.758012 0.568963 O\n0.984944 0.767834 0.933325 O\n0.891653 0.518783 0.830317 O\n0.816792 0.332430 0.670272 O\n0.076287 0.745888 0.157117 O\n0.885016 0.374103 0.325303 O\n0.753494 0.082681 0.344645 O\n0.211646 0.988201 0.258040 O\n0.251828 0.996078 0.435867 O\n0.756880 0.001306 0.567606 O\n0.247944 0.915178 0.660587 O\n0.095299 0.617993 0.675484 O\n0.917875 0.253592 0.840494 O\n0.179552 0.659960 0.324685 O\n0.098167 0.474423 0.165304 O\n0.987452 0.208178 0.075588 O\n0.004677 0.255545 0.435973 O\n0.009583 0.220940 0.257349 O\n0.084101 0.334934 0.659577 O\n0.330843 0.811226 0.828526 O\n0.369292 0.895628 0.162063 O\n0.186635 0.520083 0.829742 O\n0.337891 0.668890 0.979700 O\n0.315000 0.666772 0.481157 O\n0.327932 0.513007 0.338181 O\n0.522188 0.906267 0.676227 O\n0.478777 0.811672 0.335046 O\n0.249669 0.331858 0.156261 O\n0.211777 0.210539 0.751354 O\n0.234368 0.216550 0.933338 O\n0.379518 0.476555 0.679593 O\n0.486797 0.670820 0.834854 O\n0.514146 0.627937 0.167700 O\n0.670429 0.920640 0.156542 O\n0.770878 0.998097 0.930282 O\n0.788930 0.999672 0.749345 O\n0.660825 0.748122 0.657072 O\n0.754386 0.755386 0.430830 O\n0.782366 0.781341 0.250088 O\n",
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{
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"structure_string": "Li3 Nb1\n1.0\n-1.947122 1.947122 4.646854\n1.947122 -1.947122 4.646854\n1.947122 1.947122 -4.646854\nLi Nb\n3 1\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n",
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},
{
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"structure_string": "Cd2 Se2\n1.0\n2.196975 -3.805273 0.000000\n2.196975 3.805273 0.000000\n0.000000 0.000000 7.170578\nCd Se\n2 2\ndirect\n0.666667 0.333333 0.499969 Cd\n0.333333 0.666667 0.999969 Cd\n0.666667 0.333333 0.875891 Se\n0.333333 0.666667 0.375891 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Cd-Se",
"density": 5.3010283248814725,
"density_atomic": 0.033362984732499004,
"volume": 119.89334983280395,
"volume_molar": 18.050365722026697,
"formula_full": "Cd2 Se2",
"formula_reduced": "CdSe",
"formula_anonymous": "AB",
"energy": -12.25541974,
"energy_per_atom": -3.063854935,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -11.31141974,
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"updated_at": "2021-11-28T01:34:40.651000Z",
"spacegroup": 186
},
{
"id": "mp-1228813",
"created_at": "2022-09-04T14:39:15.557180Z",
"structure_string": "Al1 V3\n1.0\n-1.543404 -1.515883 1.515883\n-1.543404 1.515883 -1.515883\n0.000000 -5.990202 -5.990202\nAl V\n1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.257787 V\n0.000000 0.000000 0.500000 V\n0.500000 0.500000 0.742213 V\n",
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"elements": [
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"V"
],
"chemical_system": "Al-V",
"density": 5.326066777883863,
"density_atomic": 0.07135316276226661,
"volume": 56.05918287500639,
"volume_molar": 8.439907254096749,
"formula_full": "Al1 V3",
"formula_reduced": "AlV3",
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"updated_at": "2021-11-28T01:34:32.530000Z",
"spacegroup": 65
}
]
}