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{
"id": "mp-766427",
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"structure_string": "K4 Na2 Zn4 H10 C8 O28\n1.0\n11.153802 0.000000 0.000000\n0.000000 5.218737 0.000000\n0.000000 4.663186 10.660297\nK Na Zn H C O\n4 2 4 10 8 28\ndirect\n0.834706 0.039393 0.924117 K\n0.334706 0.960607 0.575883 K\n0.665294 0.039393 0.424117 K\n0.165294 0.960607 0.075883 K\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.603234 0.674249 0.794735 Zn\n0.103234 0.325751 0.705265 Zn\n0.896766 0.674249 0.294735 Zn\n0.396766 0.325751 0.205265 Zn\n0.000000 0.500000 0.000000 H\n0.308586 0.058818 0.815610 H\n0.331358 0.383980 0.768312 H\n0.831358 0.616020 0.731688 H\n0.808586 0.941182 0.684390 H\n0.500000 0.500000 0.500000 H\n0.191414 0.058818 0.315610 H\n0.168642 0.383980 0.268312 H\n0.668642 0.616020 0.231688 H\n0.691414 0.941182 0.184390 H\n0.372487 0.572477 0.934321 C\n0.075118 0.710056 0.819991 C\n0.575118 0.289944 0.680009 C\n0.872487 0.427523 0.565679 C\n0.127513 0.572477 0.434321 C\n0.424882 0.710056 0.319991 C\n0.924882 0.289944 0.180009 C\n0.627513 0.427523 0.065679 C\n0.620054 0.668938 0.969348 O\n0.332699 0.789827 0.947928 O\n0.046127 0.470700 0.911263 O\n0.062046 0.939396 0.836807 O\n0.407940 0.586559 0.824733 O\n0.615335 0.292593 0.783557 O\n0.789933 0.756397 0.756823 O\n0.289933 0.243603 0.743177 O\n0.115335 0.707407 0.716443 O\n0.907940 0.413441 0.675267 O\n0.562046 0.060604 0.663193 O\n0.546127 0.529300 0.588737 O\n0.832699 0.210173 0.552072 O\n0.120054 0.331062 0.530652 O\n0.879946 0.668938 0.469348 O\n0.167301 0.789827 0.447928 O\n0.453873 0.470700 0.411263 O\n0.437954 0.939396 0.336807 O\n0.092060 0.586559 0.324733 O\n0.884665 0.292593 0.283557 O\n0.710067 0.756397 0.256823 O\n0.210067 0.243603 0.243177 O\n0.384665 0.707407 0.216443 O\n0.592060 0.413441 0.175267 O\n0.937954 0.060604 0.163193 O\n0.953873 0.529300 0.088737 O\n0.667301 0.210173 0.052072 O\n0.379946 0.331062 0.030652 O\n",
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"formula_full": "K4 Na2 Zn4 H10 C8 O28",
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"spacegroup": 14
},
{
"id": "mp-1093901",
"created_at": "2022-09-04T14:46:10.407678Z",
"structure_string": "Zr1 Sb1 Ru2\n1.0\n-4.740380 5.554683 7.837048\n4.740380 -5.554683 7.837048\n4.740380 5.554683 -7.837048\nZr Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.235771 0.235771 Ru\n0.000000 0.764229 0.764229 Ru\n",
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{
"id": "mp-8927",
"created_at": "2022-09-04T14:46:10.411414Z",
"structure_string": "Ta1 Cu1 N2\n1.0\n5.918617 -1.576699 0.000000\n5.918617 1.576699 0.000000\n5.498590 0.000000 2.698429\nTa Cu N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cu\n0.894055 0.894055 0.894055 N\n0.105945 0.105945 0.105945 N\n",
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{
"id": "mp-664012",
"created_at": "2022-09-04T14:46:10.415193Z",
"structure_string": "Rb4 Ta2 Cu2 Se8\n1.0\n0.000000 7.147283 12.604893\n2.901212 0.000000 12.604893\n2.901212 7.147283 0.000000\nRb Ta Cu Se\n4 2 2 8\ndirect\n0.559686 0.546440 0.195894 Rb\n0.189643 0.203602 0.554414 Rb\n0.449944 0.440586 0.806218 Rb\n0.798230 0.806076 0.448919 Rb\n0.369390 0.382823 0.381361 Ta\n0.632020 0.620020 0.616014 Ta\n0.875078 0.878807 0.874555 Cu\n0.116650 0.132465 0.134203 Cu\n0.765376 0.091698 0.178063 Se\n0.470703 0.172131 0.087024 Se\n0.175564 0.464343 0.777355 Se\n0.086521 0.776228 0.461737 Se\n0.906449 0.231836 0.543745 Se\n0.832071 0.530754 0.226787 Se\n0.543083 0.817995 0.908377 Se\n0.219920 0.920918 0.830601 Se\n",
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"elements": [
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"density": 4.645868773783135,
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"volume": 522.7446571907628,
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"formula_full": "Rb4 Ta2 Cu2 Se8",
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"energy": -82.94726225,
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"spacegroup": 1
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{
"id": "mp-4488",
"created_at": "2022-09-04T14:46:10.418356Z",
"structure_string": "Sr1 Fe2 As2\n1.0\n-1.986490 1.986490 5.811863\n1.986490 -1.986490 5.811863\n1.986490 1.986490 -5.811863\nSr Fe As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Fe\n0.750000 0.250000 0.500000 Fe\n0.647258 0.647258 0.000000 As\n0.352742 0.352742 0.000000 As\n",
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"spacegroup": 139
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{
"id": "mp-1191326",
"created_at": "2022-09-04T14:46:10.431552Z",
"structure_string": "In4 Te4 Br4 O12\n1.0\n7.045159 0.000000 0.000000\n0.000000 7.301850 0.000000\n0.000000 1.981302 8.571273\nIn Te Br O\n4 4 4 12\ndirect\n0.749460 0.297025 0.328533 In\n0.249460 0.202975 0.671467 In\n0.250540 0.702975 0.671467 In\n0.750540 0.797025 0.328533 In\n0.223406 0.552740 0.306591 Te\n0.723406 0.947260 0.693409 Te\n0.776594 0.447260 0.693409 Te\n0.276594 0.052740 0.306591 Te\n0.705404 0.612510 0.091160 Br\n0.205404 0.887490 0.908840 Br\n0.294596 0.387490 0.908840 Br\n0.794596 0.112510 0.091160 Br\n0.282075 0.491590 0.529182 O\n0.782075 0.008410 0.470818 O\n0.717925 0.508410 0.470818 O\n0.217925 0.991590 0.529182 O\n0.054657 0.752493 0.324812 O\n0.554657 0.747507 0.675188 O\n0.945343 0.247507 0.675188 O\n0.445343 0.252493 0.324812 O\n0.053387 0.345174 0.320966 O\n0.553387 0.154826 0.679034 O\n0.946613 0.654826 0.679034 O\n0.446613 0.845174 0.320966 O\n",
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{
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"structure_string": "Ce1 Si3 Rh1\n1.0\n-2.115917 2.115917 4.893918\n2.115917 -2.115917 4.893918\n2.115917 2.115917 -4.893918\nCe Si Rh\n1 3 1\ndirect\n0.999330 0.999330 0.000000 Ce\n0.416638 0.416638 0.000000 Si\n0.267520 0.767520 0.500000 Si\n0.767520 0.267520 0.500000 Si\n0.657992 0.657992 0.000000 Rh\n",
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{
"id": "mp-1199860",
"created_at": "2022-09-04T14:46:10.397681Z",
"structure_string": "V4 Co4 Se4 O22\n1.0\n9.019183 0.000000 0.000000\n0.000000 4.891010 0.000000\n0.000000 2.076194 10.527136\nV Co Se O\n4 4 4 22\ndirect\n0.061367 0.467121 0.849910 V\n0.561367 0.532879 0.150090 V\n0.938633 0.532879 0.150090 V\n0.438633 0.467121 0.849910 V\n0.928136 0.042298 0.632651 Co\n0.428136 0.957702 0.367349 Co\n0.071864 0.957702 0.367349 Co\n0.571864 0.042298 0.632651 Co\n0.750000 0.613767 0.453194 Se\n0.250000 0.386233 0.546806 Se\n0.750000 0.858424 0.898733 Se\n0.250000 0.141576 0.101267 Se\n0.750000 0.307556 0.568394 O\n0.250000 0.692444 0.431606 O\n0.959656 0.238204 0.787423 O\n0.459656 0.761796 0.212577 O\n0.040344 0.761796 0.212577 O\n0.540344 0.238204 0.787423 O\n0.900321 0.623402 0.953034 O\n0.400321 0.376598 0.046966 O\n0.099679 0.376598 0.046966 O\n0.599679 0.623402 0.953034 O\n0.597779 0.792221 0.498208 O\n0.097779 0.207779 0.501792 O\n0.402221 0.207779 0.501792 O\n0.902221 0.792221 0.498208 O\n0.750000 0.829367 0.744325 O\n0.250000 0.170633 0.255675 O\n0.075627 0.758298 0.739756 O\n0.575627 0.241702 0.260244 O\n0.924373 0.241702 0.260244 O\n0.424373 0.758298 0.739756 O\n0.250000 0.321880 0.850362 O\n0.750000 0.678120 0.149638 O\n",
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"formula_full": "V4 Co4 Se4 O22",
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{
"id": "mp-1246236",
"created_at": "2022-09-04T14:46:10.402954Z",
"structure_string": "Ca6 Ta4 N8\n1.0\n8.333129 1.461465 -0.158413\n-4.911213 6.275938 0.000000\n-0.209178 -0.163692 5.334204\nCa Ta N\n6 4 8\ndirect\n0.268208 0.009669 0.008633 Ca\n0.731792 0.741460 0.491367 Ca\n0.731792 0.990331 0.991367 Ca\n0.268208 0.258540 0.508633 Ca\n0.000000 0.603986 0.750000 Ca\n0.000000 0.396014 0.250000 Ca\n0.618466 0.206796 0.562270 Ta\n0.381534 0.588331 0.937730 Ta\n0.381534 0.793204 0.437730 Ta\n0.618466 0.411669 0.062270 Ta\n0.338923 0.001149 0.557490 N\n0.661077 0.662226 0.942510 N\n0.661077 0.998851 0.442510 N\n0.338923 0.337774 0.057490 N\n0.769687 0.310314 0.893609 N\n0.230313 0.540627 0.606391 N\n0.230313 0.689686 0.106391 N\n0.769687 0.459373 0.393609 N\n",
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"formula_full": "Ca6 Ta4 N8",
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{
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"structure_string": "Hf2 Tc1 Ru1\n1.0\n0.000000 3.249776 3.249776\n3.249776 0.000000 3.249776\n3.249776 3.249776 0.000000\nHf Tc Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Ru\n",
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{
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"structure_string": "Ta6 Ni16 Ge7\n1.0\n0.000000 5.733644 5.733644\n5.733644 0.000000 5.733644\n5.733644 5.733644 0.000000\nTa Ni Ge\n6 16 7\ndirect\n0.199074 0.800926 0.800926 Ta\n0.800926 0.800926 0.199074 Ta\n0.800926 0.199074 0.199074 Ta\n0.199074 0.199074 0.800926 Ta\n0.800926 0.199074 0.800926 Ta\n0.199074 0.800926 0.199074 Ta\n0.617202 0.617202 0.148393 Ni\n0.166109 0.501673 0.166109 Ni\n0.851607 0.382798 0.382798 Ni\n0.498327 0.833891 0.833891 Ni\n0.501673 0.166109 0.166109 Ni\n0.833891 0.833891 0.498327 Ni\n0.166109 0.166109 0.501673 Ni\n0.148393 0.617202 0.617202 Ni\n0.166109 0.166109 0.166109 Ni\n0.382798 0.382798 0.851607 Ni\n0.617202 0.617202 0.617202 Ni\n0.382798 0.851607 0.382798 Ni\n0.382798 0.382798 0.382798 Ni\n0.833891 0.833891 0.833891 Ni\n0.617202 0.148393 0.617202 Ni\n0.833891 0.498327 0.833891 Ni\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ge-Ni-Ta",
"density": 11.158529932681985,
"density_atomic": 0.07692647451339053,
"volume": 376.98334914531915,
"volume_molar": 7.82843721630806,
"formula_full": "Ta6 Ni16 Ge7",
"formula_reduced": "Ta6Ni16Ge7",
"formula_anonymous": "A6B7C16",
"energy": -206.71959392,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -206.71959392,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:13.840000Z",
"spacegroup": 225
},
{
"id": "mp-1096714",
"created_at": "2022-09-04T14:46:10.503895Z",
"structure_string": "Zr1 Cr1 Tc2\n1.0\n-4.655429 5.660777 8.148627\n4.655429 -5.660777 8.148627\n4.655429 5.660777 -8.148627\nZr Cr Tc\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.250490 0.250490 Tc\n0.000000 0.749510 0.749510 Tc\n",
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],
"chemical_system": "Cr-Tc-Zr",
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"density_atomic": 0.004656716587246977,
"volume": 858.9743277386732,
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"formula_full": "Zr1 Cr1 Tc2",
"formula_reduced": "ZrCrTc2",
"formula_anonymous": "ABC2",
"energy": -23.37442488,
"energy_per_atom": -5.84360622,
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"decomposes_to": null,
"formation_energy": null,
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"total_magnetization": 7.7607424,
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"updated_at": "2021-11-28T01:37:18.096000Z",
"spacegroup": 71
}
]
}