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{
"id": "mp-864699",
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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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"formula_full": "K4 Na2 Zn4 H10 C8 O28",
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{
"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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{
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"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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{
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"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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{
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"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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"formula_full": "In4 Te4 Br4 O12",
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{
"id": "mp-1070394",
"created_at": "2022-09-04T14:46:10.475666Z",
"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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"formula_full": "Ce1 Si3 Rh1",
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{
"id": "mp-1245634",
"created_at": "2022-09-04T14:46:09.800307Z",
"structure_string": "Cr16 Se12 N8\n1.0\n6.077127 0.000000 0.000000\n0.000000 10.398806 0.000000\n0.000000 0.000000 9.209643\nCr Se N\n16 12 8\ndirect\n0.579358 0.250000 0.866927 Cr\n0.079358 0.250000 0.633073 Cr\n0.420642 0.750000 0.133073 Cr\n0.920642 0.750000 0.366927 Cr\n0.795216 0.250000 0.400492 Cr\n0.295216 0.250000 0.099508 Cr\n0.204784 0.750000 0.599508 Cr\n0.704784 0.750000 0.900492 Cr\n0.708917 0.473324 0.072631 Cr\n0.208917 0.026676 0.427369 Cr\n0.291083 0.973324 0.927369 Cr\n0.791083 0.526676 0.572631 Cr\n0.291083 0.526676 0.927369 Cr\n0.791083 0.973324 0.572631 Cr\n0.708917 0.026676 0.072631 Cr\n0.208917 0.473324 0.427369 Cr\n0.889206 0.250000 0.144394 Se\n0.389206 0.250000 0.355606 Se\n0.110794 0.750000 0.855606 Se\n0.610794 0.750000 0.644394 Se\n0.585466 0.570340 0.324407 Se\n0.085466 0.929660 0.175593 Se\n0.414534 0.070340 0.675593 Se\n0.914534 0.429660 0.824407 Se\n0.414534 0.429660 0.675593 Se\n0.914534 0.070340 0.824407 Se\n0.585466 0.929660 0.324407 Se\n0.085466 0.570340 0.175593 Se\n0.553617 0.622590 0.995156 N\n0.053617 0.877410 0.504844 N\n0.446383 0.122590 0.004844 N\n0.946383 0.377410 0.495156 N\n0.446383 0.377410 0.004844 N\n0.946383 0.122590 0.495156 N\n0.553617 0.877410 0.995156 N\n0.053617 0.622590 0.504844 N\n",
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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",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"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",
"energy": -144.39715221,
"energy_per_atom": -8.022064011666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.50915221,
"band_gap": 0.0453999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.410000Z",
"spacegroup": 15
},
{
"id": "mp-1045540",
"created_at": "2022-09-04T14:46:10.704657Z",
"structure_string": "Li3 Mn4 O8\n1.0\n-0.157789 -0.101512 5.310968\n5.760598 0.183545 -1.934552\n-2.980301 4.913270 -0.003753\nLi Mn O\n3 4 8\ndirect\n0.513315 0.492209 0.246340 Li\n0.498556 0.998775 0.751539 Li\n0.498743 0.998913 0.247159 Li\n0.008538 0.006256 0.503200 Mn\n0.000352 0.500473 0.998050 Mn\n0.988521 0.992382 0.996097 Mn\n0.001242 0.500482 0.502242 Mn\n0.770470 0.282980 0.141236 O\n0.802914 0.239608 0.619039 O\n0.209589 0.758455 0.380058 O\n0.213296 0.726591 0.863756 O\n0.770933 0.784982 0.629107 O\n0.772570 0.785080 0.157110 O\n0.224714 0.216050 0.863989 O\n0.226263 0.216772 0.351072 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.04949186532477,
"density_atomic": 0.09924811386588454,
"volume": 151.13637343546623,
"volume_molar": 6.067763431895351,
"formula_full": "Li3 Mn4 O8",
"formula_reduced": "Li3Mn4O8",
"formula_anonymous": "A3B4C8",
"energy": -113.23307101,
"energy_per_atom": -7.548871400666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.06507101,
"band_gap": 0.4809000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000039,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.739000Z",
"spacegroup": 8
}
]
}