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{
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{
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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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{
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"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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{
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{
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"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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"updated_at": "2021-11-28T01:37:12.532000Z",
"spacegroup": 11
},
{
"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",
"nsites": 18,
"nelements": 3,
"elements": [
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"Ta",
"N"
],
"chemical_system": "Ca-N-Ta",
"density": 5.6394573856182815,
"density_atomic": 0.05679656785779246,
"volume": 316.92055838776196,
"volume_molar": 10.603001179716118,
"formula_full": "Ca6 Ta4 N8",
"formula_reduced": "Ca3(TaN2)2",
"formula_anonymous": "A2B3C4",
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"updated_at": "2021-11-28T01:37:25.410000Z",
"spacegroup": 15
},
{
"id": "mp-1022954",
"created_at": "2022-09-04T14:46:09.104905Z",
"structure_string": "Mg12 Mn2 Mo2\n1.0\n4.772875 0.000000 0.000000\n0.000000 5.977050 0.000000\n0.000000 0.000000 10.882517\nMg Mn Mo\n12 2 2\ndirect\n0.000000 0.760313 0.580935 Mg\n0.000000 0.239687 0.580935 Mg\n0.000000 0.500000 0.830259 Mg\n0.500000 0.243230 0.921311 Mg\n0.500000 0.756770 0.921311 Mg\n0.500000 0.500000 0.669381 Mg\n0.000000 0.260313 0.080935 Mg\n0.000000 0.739687 0.080935 Mg\n0.000000 0.000000 0.330259 Mg\n0.500000 0.743230 0.421311 Mg\n0.500000 0.256770 0.421311 Mg\n0.500000 0.000000 0.169381 Mg\n0.000000 0.000000 0.807187 Mn\n0.000000 0.500000 0.307187 Mn\n0.500000 0.000000 0.688680 Mo\n0.500000 0.500000 0.188680 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"Mo"
],
"chemical_system": "Mg-Mn-Mo",
"density": 3.1740379244181103,
"density_atomic": 0.051537539307448615,
"volume": 310.4533164564097,
"volume_molar": 11.684959819433272,
"formula_full": "Mg12 Mn2 Mo2",
"formula_reduced": "Mg6MnMo",
"formula_anonymous": "ABC6",
"energy": -55.3219436,
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"energy_uncorrected": -55.3219436,
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"is_magnetic": true,
"total_magnetization": 4.558272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.911000Z",
"spacegroup": 38
}
]
}