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{
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{
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{
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{
"id": "mp-699575",
"created_at": "2022-09-04T14:39:05.662655Z",
"structure_string": "Co16 Si16 O48\n1.0\n5.264575 0.000000 0.000000\n0.000000 9.044314 0.000000\n0.000000 0.000000 18.463858\nCo Si O\n16 16 48\ndirect\n0.624866 0.153328 0.376077 Co\n0.863923 0.009458 0.623057 Co\n0.636077 0.009458 0.123057 Co\n0.136077 0.490542 0.123057 Co\n0.136077 0.990542 0.376943 Co\n0.375134 0.346672 0.876077 Co\n0.375134 0.846672 0.623923 Co\n0.363923 0.990542 0.876943 Co\n0.863923 0.509458 0.876943 Co\n0.624866 0.653328 0.123923 Co\n0.875134 0.653328 0.623923 Co\n0.636077 0.509458 0.376943 Co\n0.875134 0.153328 0.876077 Co\n0.124866 0.346672 0.376077 Co\n0.363923 0.490542 0.623057 Co\n0.124866 0.846672 0.123923 Co\n0.554406 0.159827 0.727916 Si\n0.290769 0.664765 0.972569 Si\n0.709231 0.335235 0.027431 Si\n0.054406 0.840173 0.772084 Si\n0.790769 0.335235 0.527431 Si\n0.554406 0.659827 0.772084 Si\n0.945594 0.159827 0.227916 Si\n0.209231 0.164765 0.027431 Si\n0.445594 0.340173 0.227916 Si\n0.054406 0.340173 0.727916 Si\n0.790769 0.835235 0.972569 Si\n0.709231 0.835235 0.472569 Si\n0.290769 0.164765 0.527431 Si\n0.945594 0.659827 0.272084 Si\n0.445594 0.840173 0.272084 Si\n0.209231 0.664765 0.472569 Si\n0.789309 0.838564 0.061535 O\n0.042281 0.839360 0.683441 O\n0.908576 0.199334 0.052570 O\n0.042281 0.339360 0.816559 O\n0.542281 0.160640 0.816559 O\n0.710691 0.838564 0.561535 O\n0.826547 0.730782 0.802577 O\n0.091424 0.800666 0.947430 O\n0.457719 0.339360 0.316559 O\n0.591424 0.199334 0.552570 O\n0.940754 0.498601 0.310356 O\n0.691186 0.482245 0.568363 O\n0.408576 0.800666 0.447430 O\n0.289309 0.661436 0.061535 O\n0.673453 0.230782 0.197423 O\n0.173453 0.269218 0.197423 O\n0.440754 0.001399 0.310356 O\n0.308814 0.517755 0.431637 O\n0.559246 0.498601 0.810356 O\n0.673453 0.730782 0.302577 O\n0.808814 0.482245 0.068363 O\n0.940754 0.998601 0.189644 O\n0.591424 0.699334 0.947430 O\n0.908576 0.699334 0.447430 O\n0.957719 0.660640 0.183441 O\n0.710691 0.338564 0.938465 O\n0.808814 0.982245 0.431637 O\n0.059246 0.501399 0.689644 O\n0.559246 0.998601 0.689644 O\n0.173453 0.769218 0.302577 O\n0.210691 0.161436 0.938465 O\n0.542281 0.660640 0.683441 O\n0.440754 0.501399 0.189644 O\n0.408576 0.300666 0.052570 O\n0.289309 0.161436 0.438465 O\n0.826547 0.230782 0.697423 O\n0.191186 0.017755 0.568363 O\n0.059246 0.001399 0.810356 O\n0.457719 0.839360 0.183441 O\n0.326547 0.769218 0.802577 O\n0.789309 0.338564 0.438465 O\n0.326547 0.269218 0.697423 O\n0.691186 0.982245 0.931637 O\n0.191186 0.517755 0.931637 O\n0.957719 0.160640 0.316559 O\n0.091424 0.300666 0.552570 O\n0.210691 0.661436 0.561535 O\n0.308814 0.017755 0.068363 O\n",
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"volume": 879.1468013139676,
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"formula_full": "Co16 Si16 O48",
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{
"id": "mp-1247450",
"created_at": "2022-09-04T14:39:05.662315Z",
"structure_string": "Sr2 Cd1 N2\n1.0\n3.673095 -1.054275 -0.720773\n-2.749576 4.762406 0.000000\n-0.731381 -0.422263 7.374173\nSr Cd N\n2 1 2\ndirect\n0.670141 0.335071 0.170287 Sr\n0.329859 0.664929 0.829713 Sr\n0.000000 0.000000 0.500000 Cd\n0.302064 0.151032 0.801620 N\n0.697936 0.848968 0.198380 N\n",
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{
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"created_at": "2022-09-04T14:39:05.660084Z",
"structure_string": "Sb4 S4 I4\n1.0\n3.675182 0.000000 0.000000\n0.000000 12.236944 0.000000\n0.000000 0.000000 16.135263\nSb S I\n4 4 4\ndirect\n0.250000 0.312839 0.364010 Sb\n0.750000 0.812839 0.135990 Sb\n0.750000 0.687161 0.635990 Sb\n0.250000 0.187161 0.864010 Sb\n0.250000 0.928835 0.075815 S\n0.750000 0.071165 0.924185 S\n0.250000 0.571165 0.575815 S\n0.750000 0.428835 0.424185 S\n0.750000 0.317477 0.212078 I\n0.250000 0.682523 0.787922 I\n0.250000 0.817477 0.287922 I\n0.750000 0.182523 0.712078 I\n",
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{
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"structure_string": "Eu4 Nb8 O24\n1.0\n5.579316 0.000000 0.000000\n0.000000 7.810553 0.000000\n0.000000 0.049360 11.303626\nEu Nb O\n4 8 24\ndirect\n0.540970 0.749597 0.041146 Eu\n0.040970 0.250403 0.458854 Eu\n0.459030 0.250403 0.958854 Eu\n0.959030 0.749597 0.541146 Eu\n0.028445 0.990476 0.143640 Nb\n0.528445 0.009524 0.356360 Nb\n0.971555 0.009524 0.856360 Nb\n0.471555 0.990476 0.643640 Nb\n0.462549 0.479565 0.642562 Nb\n0.962549 0.520435 0.857438 Nb\n0.537451 0.520435 0.357438 Nb\n0.037451 0.479565 0.142562 Nb\n0.226376 0.963146 0.974245 O\n0.726376 0.036854 0.525755 O\n0.773624 0.036854 0.025755 O\n0.273624 0.963146 0.474245 O\n0.273981 0.537690 0.473936 O\n0.773981 0.462310 0.026064 O\n0.726019 0.462310 0.526064 O\n0.226019 0.537690 0.973936 O\n0.371187 0.945803 0.210158 O\n0.871187 0.054197 0.289842 O\n0.628813 0.054197 0.789842 O\n0.128813 0.945803 0.710158 O\n0.129049 0.552504 0.709103 O\n0.629049 0.447496 0.790897 O\n0.870951 0.447496 0.290897 O\n0.370951 0.552504 0.209103 O\n0.958370 0.747605 0.146275 O\n0.458370 0.252395 0.353725 O\n0.041630 0.252395 0.853725 O\n0.541630 0.747605 0.646275 O\n0.148354 0.246994 0.126265 O\n0.648354 0.753006 0.373735 O\n0.851646 0.753006 0.873735 O\n0.351646 0.246994 0.626265 O\n",
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"formula_full": "Eu4 Nb8 O24",
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n5.016637 0.000000 0.000000\n0.000000 6.292249 0.000000\n0.000000 0.000000 10.991970\nLi Ni P O\n4 4 4 16\ndirect\n0.247779 0.014242 0.166740 Li\n0.747779 0.514242 0.333260 Li\n0.247779 0.485758 0.666740 Li\n0.747779 0.985758 0.833260 Li\n0.740505 0.279825 0.080989 Ni\n0.240505 0.779825 0.419011 Ni\n0.740505 0.220175 0.580989 Ni\n0.240505 0.720175 0.919011 Ni\n0.250834 0.515826 0.175238 P\n0.750834 0.015826 0.324762 P\n0.250834 0.984174 0.675238 P\n0.750834 0.484174 0.824762 P\n0.188200 0.713910 0.094195 O\n0.124174 0.312425 0.118882 O\n0.638477 0.050251 0.194843 O\n0.556124 0.487500 0.181608 O\n0.056124 0.987500 0.318392 O\n0.138477 0.550251 0.305157 O\n0.624174 0.812425 0.381118 O\n0.688200 0.213910 0.405805 O\n0.188200 0.786090 0.594195 O\n0.124174 0.187575 0.618882 O\n0.638477 0.449749 0.694843 O\n0.556124 0.012500 0.681608 O\n0.056124 0.512500 0.818392 O\n0.138477 0.949749 0.805157 O\n0.624174 0.687575 0.881118 O\n0.688200 0.286090 0.905805 O\n",
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{
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"structure_string": "Si2 H14 N4 F10\n1.0\n6.312371 0.086512 0.000000\n0.086062 6.310963 0.000000\n0.000000 0.000000 7.259414\nSi H N F\n2 14 4 10\ndirect\n0.747867 0.751356 0.271898 Si\n0.247867 0.251356 0.728102 Si\n0.876149 0.219402 0.915085 H\n0.614048 0.273627 0.920234 H\n0.224632 0.617150 0.918628 H\n0.270831 0.877592 0.917227 H\n0.114048 0.773627 0.079766 H\n0.376149 0.719402 0.084915 H\n0.770831 0.377592 0.082773 H\n0.724632 0.117150 0.081372 H\n0.610098 0.639250 0.574567 H\n0.868378 0.666277 0.589106 H\n0.706314 0.879051 0.592872 H\n0.110098 0.139250 0.425433 H\n0.206314 0.379051 0.407128 H\n0.368378 0.166277 0.410894 H\n0.747181 0.248045 0.000048 N\n0.247181 0.748045 0.999952 N\n0.732157 0.732947 0.533710 N\n0.232157 0.232947 0.466290 N\n0.762230 0.768714 0.037647 F\n0.262230 0.268714 0.962353 F\n0.945410 0.932409 0.292511 F\n0.549569 0.571135 0.253963 F\n0.934269 0.547911 0.270708 F\n0.560868 0.955135 0.276059 F\n0.049569 0.071135 0.746037 F\n0.445410 0.432409 0.707489 F\n0.060868 0.455135 0.723941 F\n0.434269 0.047911 0.729292 F\n",
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{
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"structure_string": "Li4 Zn1 Cd3\n1.0\n7.753251 -2.340572 0.000000\n7.753251 2.340572 0.000000\n7.046673 0.000000 3.991939\nLi Zn Cd\n4 1 3\ndirect\n0.125039 0.125039 0.125039 Li\n0.624680 0.624680 0.624680 Li\n0.002139 0.002139 0.002139 Li\n0.497618 0.497618 0.497618 Li\n0.375611 0.375611 0.375611 Zn\n0.874305 0.874305 0.874305 Cd\n0.746291 0.746291 0.746291 Cd\n0.254317 0.254317 0.254317 Cd\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Cd-Li-Zn",
"density": 4.932960901374358,
"density_atomic": 0.05521667434360852,
"volume": 144.8837709822345,
"volume_molar": 10.906380783682746,
"formula_full": "Li4 Zn1 Cd3",
"formula_reduced": "Li4ZnCd3",
"formula_anonymous": "AB3C4",
"energy": -13.53499366,
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"band_gap": 0.0,
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"total_magnetization": 0.0003582,
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"updated_at": "2021-11-28T01:34:29.362000Z",
"spacegroup": 160
},
{
"id": "mp-8560",
"created_at": "2022-09-04T14:39:05.649044Z",
"structure_string": "S1 F6\n1.0\n-2.994852 2.994852 2.994852\n2.994852 -2.994852 2.994852\n2.994852 2.994852 -2.994852\nS F\n1 6\ndirect\n0.000000 0.000000 0.000000 S\n0.733370 0.000000 0.733370 F\n0.266630 0.000000 0.266630 F\n0.000000 0.266630 0.266630 F\n0.000000 0.733370 0.733370 F\n0.266630 0.266630 0.000000 F\n0.733370 0.733370 0.000000 F\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "F-S",
"density": 2.2572553237937902,
"density_atomic": 0.06514962990904377,
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"volume_molar": 9.24355329171875,
"formula_full": "S1 F6",
"formula_reduced": "SF6",
"formula_anonymous": "AB6",
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"energy_uncorrected": -27.57103356,
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"total_magnetization": 4.89e-05,
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"updated_at": "2021-11-28T01:34:32.846000Z",
"spacegroup": 229
},
{
"id": "mp-1200816",
"created_at": "2022-09-04T14:39:05.642953Z",
"structure_string": "Gd12 Ga42 Co14\n1.0\n0.000000 0.000000 4.188987\n16.750687 0.000000 0.000000\n0.000000 16.750687 0.000000\nGd Ga Co\n12 42 14\ndirect\n0.500000 0.107871 0.607871 Gd\n0.500000 0.892129 0.392129 Gd\n0.500000 0.392129 0.107871 Gd\n0.500000 0.607871 0.892129 Gd\n-0.000000 0.658032 0.587088 Gd\n0.000000 0.341968 0.412912 Gd\n-0.000000 0.841968 0.087088 Gd\n0.000000 0.158032 0.912912 Gd\n-0.000000 0.587088 0.341968 Gd\n0.000000 0.412912 0.658032 Gd\n0.000000 0.087088 0.158032 Gd\n-0.000000 0.912912 0.841968 Gd\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n-0.000000 0.320089 0.820089 Ga\n0.000000 0.679911 0.179911 Ga\n-0.000000 0.179911 0.320089 Ga\n0.000000 0.820089 0.679911 Ga\n0.500000 0.426174 0.926174 Ga\n0.500000 0.573826 0.073826 Ga\n0.500000 0.073826 0.426174 Ga\n0.500000 0.926174 0.573826 Ga\n-0.000000 0.574700 0.757301 Ga\n0.000000 0.425300 0.242699 Ga\n-0.000000 0.925300 0.257301 Ga\n0.000000 0.074700 0.742699 Ga\n0.000000 0.757301 0.425300 Ga\n-0.000000 0.242699 0.574700 Ga\n-0.000000 0.257301 0.074700 Ga\n0.000000 0.742699 0.925300 Ga\n0.500000 0.531920 0.610853 Ga\n0.500000 0.468080 0.389147 Ga\n0.500000 0.968080 0.110853 Ga\n0.500000 0.031920 0.889147 Ga\n0.500000 0.610853 0.468080 Ga\n0.500000 0.389147 0.531920 Ga\n0.500000 0.110853 0.031920 Ga\n0.500000 0.889147 0.968080 Ga\n0.500000 0.679484 0.709740 Ga\n0.500000 0.320516 0.290260 Ga\n0.500000 0.820516 0.209740 Ga\n0.500000 0.179484 0.790260 Ga\n0.500000 0.709740 0.320516 Ga\n0.500000 0.290260 0.679484 Ga\n0.500000 0.209740 0.179484 Ga\n0.500000 0.790260 0.820516 Ga\n0.500000 0.772074 0.543589 Ga\n0.500000 0.227926 0.456411 Ga\n0.500000 0.727926 0.043589 Ga\n0.500000 0.272074 0.956411 Ga\n0.500000 0.543589 0.227926 Ga\n0.500000 0.456411 0.772074 Ga\n0.500000 0.043589 0.272074 Ga\n0.500000 0.956411 0.727926 Ga\n0.000000 0.218466 0.718466 Co\n-0.000000 0.781534 0.281534 Co\n0.000000 0.281534 0.218466 Co\n-0.000000 0.718466 0.781534 Co\n-0.000000 0.963330 0.648014 Co\n0.000000 0.036670 0.351986 Co\n-0.000000 0.536670 0.148014 Co\n0.000000 0.463330 0.851986 Co\n-0.000000 0.648014 0.036670 Co\n0.000000 0.351986 0.963330 Co\n0.000000 0.148014 0.463330 Co\n-0.000000 0.851986 0.536670 Co\n-0.000000 0.500000 0.500000 Co\n-0.000000 0.000000 0.000000 Co\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Gd",
"density": 7.968693223238625,
"density_atomic": 0.05785416808146096,
"volume": 1175.3690746058833,
"volume_molar": 10.409173547393488,
"formula_full": "Gd12 Ga42 Co14",
"formula_reduced": "Gd6(Ga3Co)7",
"formula_anonymous": "A6B7C21",
"energy": -427.67247492,
"energy_per_atom": -6.289301101764706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -427.67247492,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 86.5470872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.299000Z",
"spacegroup": 127
}
]
}