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{
"id": "mp-978992",
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"structure_string": "Sn2 H8\n1.0\n4.050112 0.000000 0.000000\n0.000000 4.644180 0.000000\n0.000000 0.274646 6.206968\nSn H\n2 8\ndirect\n0.250000 0.239571 0.572248 Sn\n0.750000 0.760429 0.427752 Sn\n0.250000 0.370482 0.009666 H\n0.250000 0.363292 0.130924 H\n0.750000 0.134715 0.932547 H\n0.750000 0.124158 0.054620 H\n0.250000 0.875842 0.945380 H\n0.250000 0.865285 0.067453 H\n0.750000 0.636708 0.869076 H\n0.750000 0.629518 0.990334 H\n",
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{
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"structure_string": "Mn1 In1 Fe1\n1.0\n0.000000 0.000000 2.795452\n2.160146 3.741325 0.000000\n-2.160146 3.741325 0.000000\nMn In Fe\n1 1 1\ndirect\n0.500000 0.333354 0.333354 Mn\n0.000000 0.999983 0.999983 In\n0.500000 0.666663 0.666663 Fe\n",
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{
"id": "mp-562661",
"created_at": "2022-09-04T14:42:10.372054Z",
"structure_string": "Na4 Co4 C16 O16\n1.0\n5.640728 0.000000 0.000000\n0.000000 9.318660 0.000000\n0.000000 0.000000 13.934702\nNa Co C O\n4 4 16 16\ndirect\n0.413229 0.250000 0.084208 Na\n0.586771 0.250000 0.584208 Na\n0.413229 0.750000 0.415792 Na\n0.586771 0.750000 0.915792 Na\n0.812317 0.250000 0.377360 Co\n0.187683 0.250000 0.877360 Co\n0.812317 0.750000 0.122640 Co\n0.187683 0.750000 0.622640 Co\n0.636939 0.904274 0.123157 C\n0.987588 0.750000 0.225339 C\n0.363061 0.904274 0.623157 C\n0.969993 0.750000 0.534487 C\n0.636939 0.095726 0.376843 C\n0.012412 0.750000 0.725339 C\n0.363061 0.404274 0.876843 C\n0.363061 0.095726 0.876843 C\n0.363061 0.595726 0.623157 C\n0.636939 0.595726 0.123157 C\n0.636939 0.404274 0.376843 C\n0.969993 0.250000 0.965513 C\n0.987588 0.250000 0.274661 C\n0.012412 0.250000 0.774661 C\n0.030007 0.250000 0.465513 C\n0.030007 0.750000 0.034487 C\n0.116443 0.250000 0.208532 O\n0.191804 0.750000 0.981222 O\n0.521378 0.990779 0.374466 O\n0.478622 0.990779 0.874466 O\n0.883557 0.250000 0.708532 O\n0.521378 0.009221 0.125534 O\n0.808196 0.750000 0.481222 O\n0.521378 0.509221 0.374466 O\n0.808196 0.250000 0.018778 O\n0.521378 0.490779 0.125534 O\n0.478622 0.009221 0.625534 O\n0.191804 0.250000 0.518778 O\n0.478622 0.509221 0.874466 O\n0.116443 0.750000 0.291468 O\n0.478622 0.490779 0.625534 O\n0.883557 0.750000 0.791468 O\n",
"nsites": 40,
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"elements": [
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"density": 1.7589054190205848,
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"volume": 732.4640435878663,
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"formula_full": "Na4 Co4 C16 O16",
"formula_reduced": "NaCo(CO)4",
"formula_anonymous": "ABC4D4",
"energy": -298.17623589,
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"spacegroup": 57
},
{
"id": "mp-1175262",
"created_at": "2022-09-04T14:42:10.421452Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n3.007715 0.000000 0.000000\n-1.076398 7.583841 0.000000\n-0.629506 -2.044723 9.715859\nLi Mn Co O\n7 4 1 12\ndirect\n0.079470 0.157075 0.738049 Li\n0.580932 0.170544 0.254726 Li\n0.742530 0.497563 0.749949 Li\n0.242658 0.496870 0.252696 Li\n0.429153 0.840321 0.742425 Li\n0.927874 0.839474 0.255266 Li\n0.492376 0.999714 0.508302 Li\n0.001131 0.999932 0.999944 Mn\n0.838639 0.673032 0.500370 Mn\n0.665979 0.333337 0.999016 Mn\n0.334172 0.667077 0.001328 Mn\n0.162914 0.319296 0.496057 Co\n0.576762 0.091015 0.882318 O\n0.060881 0.109466 0.384221 O\n0.242603 0.425896 0.882186 O\n0.735656 0.421795 0.389355 O\n0.910168 0.756895 0.884631 O\n0.343464 0.737043 0.391637 O\n0.611603 0.263387 0.613043 O\n0.089778 0.242282 0.116260 O\n0.312407 0.578710 0.601394 O\n0.754675 0.575024 0.118705 O\n0.941289 0.894796 0.617740 O\n0.422886 0.909455 0.120383 O\n",
"nsites": 24,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.890730865130139,
"density_atomic": 0.10829393565484086,
"volume": 221.61905793592953,
"volume_molar": 5.560921508286511,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -164.80391254,
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"updated_at": "2021-11-28T01:35:42.144000Z",
"spacegroup": 1
},
{
"id": "mp-1245961",
"created_at": "2022-09-04T14:42:09.738552Z",
"structure_string": "Cd12 Ga8 N16\n1.0\n5.755728 0.000000 0.000000\n0.000000 10.876359 0.000000\n0.000000 0.000000 8.846192\nCd Ga N\n12 8 16\ndirect\n0.720380 0.153947 0.379871 Cd\n0.779620 0.846053 0.379871 Cd\n0.720380 0.346053 0.120129 Cd\n0.779620 0.653947 0.120129 Cd\n0.279620 0.846053 0.620129 Cd\n0.220380 0.153947 0.620129 Cd\n0.279620 0.653947 0.879871 Cd\n0.220380 0.346053 0.879871 Cd\n0.750000 0.500000 0.449587 Cd\n0.750000 0.000000 0.050413 Cd\n0.250000 0.500000 0.550413 Cd\n0.250000 0.000000 0.949587 Cd\n0.750000 0.500000 0.792882 Ga\n0.750000 0.000000 0.707118 Ga\n0.250000 0.500000 0.207118 Ga\n0.250000 0.000000 0.292882 Ga\n0.768740 0.250000 0.750000 Ga\n0.731260 0.750000 0.750000 Ga\n0.231260 0.750000 0.250000 Ga\n0.268740 0.250000 0.250000 Ga\n0.969380 0.392568 0.673287 N\n0.530620 0.607432 0.673287 N\n0.969380 0.107432 0.826713 N\n0.530620 0.892568 0.826713 N\n0.030620 0.607432 0.326713 N\n0.469380 0.392568 0.326713 N\n0.030620 0.892568 0.173287 N\n0.469380 0.107432 0.173287 N\n0.599902 0.358184 0.883816 N\n0.900098 0.641816 0.883816 N\n0.599902 0.141816 0.616184 N\n0.900098 0.858184 0.616184 N\n0.400098 0.641816 0.116184 N\n0.099902 0.358184 0.116184 N\n0.400098 0.858184 0.383816 N\n0.099902 0.141816 0.383816 N\n",
"nsites": 36,
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"elements": [
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],
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"density": 6.389345260474119,
"density_atomic": 0.06500733215688646,
"volume": 553.7836857097725,
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"formula_full": "Cd12 Ga8 N16",
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"updated_at": "2021-11-28T01:35:35.063000Z",
"spacegroup": 52
},
{
"id": "mp-18540",
"created_at": "2022-09-04T14:42:09.740810Z",
"structure_string": "Cs2 Er4 Cu6 S10\n1.0\n1.972812 -7.026214 0.000000\n1.972812 7.026214 0.000000\n0.000000 0.000000 16.702468\nCs Er Cu S\n2 4 6 10\ndirect\n0.936230 0.063770 0.250000 Cs\n0.063770 0.936230 0.750000 Cs\n0.192056 0.807944 0.408232 Er\n0.192056 0.807944 0.091768 Er\n0.807944 0.192056 0.591768 Er\n0.807944 0.192056 0.908232 Er\n0.584283 0.415717 0.536110 Cu\n0.584283 0.415717 0.963890 Cu\n0.415717 0.584283 0.036110 Cu\n0.343931 0.656069 0.750000 Cu\n0.656069 0.343931 0.250000 Cu\n0.415717 0.584283 0.463890 Cu\n0.829804 0.170196 0.068235 S\n0.437227 0.562773 0.891532 S\n0.437227 0.562773 0.608468 S\n0.562773 0.437227 0.391532 S\n0.231640 0.768360 0.250000 S\n0.768360 0.231640 0.750000 S\n0.562773 0.437227 0.108468 S\n0.170196 0.829804 0.931765 S\n0.170196 0.829804 0.568235 S\n0.829804 0.170196 0.431765 S\n",
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"formula_full": "Cs2 Er4 Cu6 S10",
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{
"id": "mp-1022862",
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"structure_string": "K2 Y2 Mg12\n1.0\n5.335750 0.000000 0.000000\n0.000000 7.198631 0.000000\n0.000000 0.000000 11.687649\nK Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.832007 K\n0.500000 0.000000 0.332007 K\n0.500000 0.500000 0.342743 Y\n0.500000 0.000000 0.842743 Y\n0.500000 0.258825 0.082026 Mg\n0.500000 0.741175 0.082026 Mg\n0.000000 0.234941 0.925231 Mg\n0.000000 0.765059 0.925231 Mg\n0.000000 0.500000 0.164209 Mg\n0.000000 0.500000 0.646532 Mg\n0.500000 0.758825 0.582026 Mg\n0.500000 0.241175 0.582026 Mg\n0.000000 0.734941 0.425231 Mg\n0.000000 0.265059 0.425231 Mg\n0.000000 0.000000 0.664209 Mg\n0.000000 0.000000 0.146532 Mg\n",
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{
"id": "mp-760352",
"created_at": "2022-09-04T14:42:09.771616Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n5.240065 0.000000 0.000000\n-0.146122 9.157541 0.000000\n-2.587069 -4.208767 10.142906\nLi Fe B O\n4 8 8 24\ndirect\n0.618646 0.965965 0.589013 Li\n0.378852 0.721467 0.097023 Li\n0.101162 0.757733 0.849444 Li\n0.116120 0.465514 0.582416 Li\n0.645508 0.649678 0.617437 Fe\n0.374893 0.065892 0.125088 Fe\n0.854932 0.843253 0.368182 Fe\n0.115498 0.427782 0.869573 Fe\n0.892776 0.558482 0.122375 Fe\n0.144120 0.146768 0.620368 Fe\n0.352643 0.346486 0.360805 Fe\n0.608436 0.940566 0.876326 Fe\n0.641034 0.310365 0.619482 B\n0.395904 0.402125 0.125956 B\n0.856166 0.192059 0.380431 B\n0.098433 0.091866 0.859766 B\n0.156227 0.819683 0.630749 B\n0.880403 0.880475 0.112124 B\n0.348555 0.683035 0.371745 B\n0.612086 0.615863 0.880526 B\n0.139161 0.881390 0.109384 O\n0.282292 0.295626 0.165966 O\n0.235811 0.504138 0.083490 O\n0.498461 0.816337 0.392884 O\n0.463716 0.567605 0.414128 O\n0.584292 0.179847 0.334059 O\n0.920907 0.331168 0.651957 O\n0.653065 0.409101 0.125912 O\n0.763660 0.774018 0.153282 O\n0.010601 0.925759 0.588301 O\n0.034281 0.692051 0.640332 O\n0.715030 0.978795 0.069467 O\n0.260298 0.992720 0.904436 O\n0.013624 0.318764 0.388646 O\n0.968379 0.080837 0.426736 O\n0.201517 0.198661 0.816985 O\n0.351752 0.615426 0.885102 O\n0.078523 0.660785 0.316104 O\n0.430516 0.848017 0.666515 O\n0.501820 0.420707 0.583200 O\n0.510476 0.180922 0.622804 O\n0.780452 0.521554 0.923508 O\n0.715947 0.722145 0.834256 O\n0.838469 0.080085 0.855621 O\n",
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"formula_full": "Li4 Fe8 B8 O24",
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{
"id": "mp-1031157",
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"structure_string": "Mg6 Ti1 Si1 O8\n1.0\n8.731681 -0.000000 -0.000000\n-0.000000 4.318160 0.000000\n-0.000000 0.000000 4.318160\nMg Ti Si O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.255667 -0.000000 0.500000 Mg\n0.744333 0.000000 0.500000 Mg\n0.255667 0.500000 -0.000000 Mg\n0.744333 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Ti\n0.000000 0.500000 0.500000 Si\n0.256283 -0.000000 -0.000000 O\n0.743717 0.000000 0.000000 O\n0.262952 0.500000 0.500000 O\n0.737048 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
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"density": 3.5673514206986563,
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"volume": 162.81534028451358,
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"formula_full": "Mg6 Ti1 Si1 O8",
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{
"id": "mp-1094743",
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"structure_string": "Mg1 Zr1\n1.0\n3.526620 0.000000 0.000000\n0.000000 3.526620 0.000000\n0.000000 0.000000 3.526620\nMg Zr\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Zr\n",
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},
{
"id": "mp-1228299",
"created_at": "2022-09-04T14:42:09.788391Z",
"structure_string": "Ba6 Bi4 Ru2 O18\n1.0\n3.062625 3.054591 -4.314853\n9.272964 3.051189 4.304075\n6.164639 -6.099221 0.000588\nBa Bi Ru O\n6 4 2 18\ndirect\n0.834237 0.326041 0.081252 Ba\n0.168294 0.663582 0.424657 Ba\n0.496998 0.004101 0.742161 Ba\n0.499074 0.007287 0.252079 Ba\n0.836321 0.329236 0.591160 Ba\n0.165032 0.669762 0.908664 Ba\n0.999160 0.002858 0.998604 Bi\n0.334216 0.330439 0.334746 Bi\n0.666674 0.666667 0.666682 Bi\n0.666698 0.666657 0.166687 Bi\n0.000866 0.998657 0.500690 Ru\n0.332504 0.334698 0.832669 Ru\n0.971780 0.480263 0.229016 O\n0.288338 0.827541 0.558041 O\n0.618439 0.165165 0.889371 O\n0.361540 0.853084 0.104308 O\n0.714897 0.168170 0.443947 O\n0.044971 0.505798 0.775289 O\n0.625489 0.689952 0.910924 O\n0.959307 0.023001 0.259618 O\n0.296837 0.352255 0.594046 O\n0.874154 0.810099 0.093462 O\n0.193981 0.129571 0.432915 O\n0.521108 0.470436 0.762021 O\n0.707837 0.643388 0.422397 O\n0.036481 0.981087 0.739273 O\n0.374024 0.310320 0.073730 O\n0.459178 0.523223 0.239870 O\n0.812235 0.862897 0.571304 O\n0.139328 0.203766 0.900418 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Bi",
"Ru",
"O"
],
"chemical_system": "Ba-Bi-O-Ru",
"density": 7.336479260632186,
"density_atomic": 0.06164797363850467,
"volume": 486.6339999416026,
"volume_molar": 9.768594820833876,
"formula_full": "Ba6 Bi4 Ru2 O18",
"formula_reduced": "Ba3Bi2RuO9",
"formula_anonymous": "AB2C3D9",
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"updated_at": "2021-11-28T01:35:39.584000Z",
"spacegroup": 2
},
{
"id": "mp-28572",
"created_at": "2022-09-04T14:42:10.481117Z",
"structure_string": "La2 Br4\n1.0\n2.074357 -3.592891 0.000000\n2.074357 3.592891 0.000000\n0.000000 0.000000 15.293431\nLa Br\n2 4\ndirect\n0.000000 0.000000 0.750000 La\n0.000000 0.000000 0.250000 La\n0.333333 0.666667 0.124920 Br\n0.666667 0.333333 0.624920 Br\n0.333333 0.666667 0.375080 Br\n0.666667 0.333333 0.875080 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"La",
"Br"
],
"chemical_system": "Br-La",
"density": 4.351825104416059,
"density_atomic": 0.026320175669431862,
"volume": 227.9620043329868,
"volume_molar": 22.880321300416274,
"formula_full": "La2 Br4",
"formula_reduced": "LaBr2",
"formula_anonymous": "AB2",
"energy": -29.45576388,
"energy_per_atom": -4.90929398,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -27.319763880000004,
"band_gap": 0.5885000000000002,
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"is_magnetic": true,
"total_magnetization": 1.9716075,
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"updated_at": "2021-11-28T01:35:38.533000Z",
"spacegroup": 194
}
]
}