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{
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{
"id": "mp-758615",
"created_at": "2022-09-04T14:41:34.175760Z",
"structure_string": "Li8 Cr4 Si6 O20\n1.0\n2.790338 4.647605 0.000000\n-2.790338 4.647605 0.000000\n0.000000 2.740402 16.483902\nLi Cr Si O\n8 4 6 20\ndirect\n0.834619 0.670229 0.947651 Li\n0.584043 0.798446 0.770461 Li\n0.670230 0.834619 0.447651 Li\n0.798446 0.584043 0.270461 Li\n0.201554 0.415957 0.729539 Li\n0.329771 0.165381 0.552349 Li\n0.415957 0.201554 0.229539 Li\n0.165381 0.329771 0.052349 Li\n0.200652 0.978494 0.916816 Cr\n0.978494 0.200652 0.416816 Cr\n0.021507 0.799348 0.583184 Cr\n0.799348 0.021507 0.083184 Cr\n0.655823 0.466135 0.598674 Si\n0.888982 0.111018 0.750000 Si\n0.533865 0.344177 0.901326 Si\n0.466135 0.655823 0.098674 Si\n0.111018 0.888982 0.250000 Si\n0.344177 0.533865 0.401326 Si\n0.927450 0.840360 0.708450 O\n0.840360 0.927450 0.208450 O\n0.597533 0.781264 0.565251 O\n0.580235 0.627141 0.884017 O\n0.800957 0.400380 0.687164 O\n0.772027 0.095749 0.957928 O\n0.904251 0.227973 0.542072 O\n0.781264 0.597533 0.065251 O\n0.627141 0.580235 0.384017 O\n0.599620 0.199043 0.812836 O\n0.400380 0.800957 0.187164 O\n0.372859 0.419765 0.615983 O\n0.218736 0.402467 0.934749 O\n0.095749 0.772027 0.457928 O\n0.227973 0.904251 0.042072 O\n0.199043 0.599620 0.312836 O\n0.419765 0.372859 0.115983 O\n0.402467 0.218736 0.434749 O\n0.159640 0.072550 0.791550 O\n0.072550 0.159640 0.291550 O\n",
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"formula_full": "Li8 Cr4 Si6 O20",
"formula_reduced": "Li4Cr2Si3O10",
"formula_anonymous": "A2B3C4D10",
"energy": -289.05400261,
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"band_gap": 2.3486,
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"updated_at": "2021-11-28T01:35:26.098000Z",
"spacegroup": 15
},
{
"id": "mp-1228876",
"created_at": "2022-09-04T14:41:34.190724Z",
"structure_string": "Cs2 V2 Co2 F12\n1.0\n-3.737918 3.750591 5.375967\n3.737918 -3.750591 5.375967\n3.737918 3.750591 -5.375967\nCs V Co F\n2 2 2 12\ndirect\n0.370596 0.120596 0.250000 Cs\n0.629404 0.879404 0.750000 Cs\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.314062 0.564062 0.750000 F\n0.928392 0.178392 0.750000 F\n0.326856 0.187982 0.758866 F\n0.929116 0.567990 0.741134 F\n0.326856 0.567990 0.138873 F\n0.929116 0.187982 0.361127 F\n0.685938 0.435938 0.250000 F\n0.071608 0.821608 0.250000 F\n0.673144 0.812018 0.241134 F\n0.070884 0.432010 0.258866 F\n0.673144 0.432010 0.861127 F\n0.070884 0.812018 0.638873 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Co",
"F"
],
"chemical_system": "Co-Cs-F-V",
"density": 3.930266938647898,
"density_atomic": 0.05970716389594608,
"volume": 301.47136165049267,
"volume_molar": 10.086127638711849,
"formula_full": "Cs2 V2 Co2 F12",
"formula_reduced": "CsVCoF6",
"formula_anonymous": "ABCD6",
"energy": -108.28171023,
"energy_per_atom": -6.015650568333333,
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"updated_at": "2021-11-28T01:35:25.423000Z",
"spacegroup": 74
},
{
"id": "mp-1174697",
"created_at": "2022-09-04T14:41:34.311275Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.972776 0.000000 0.000000\n0.133168 8.083205 0.000000\n0.793425 2.141355 10.394229\nLi Mn Co O\n8 2 4 14\ndirect\n0.146778 0.063219 0.709915 Li\n0.852038 0.930488 0.286763 Li\n0.579793 0.789169 0.849736 Li\n0.711625 0.353612 0.570953 Li\n0.426591 0.215436 0.145376 Li\n0.292618 0.648499 0.427614 Li\n0.994147 0.500065 0.004443 Li\n0.705275 0.861039 0.576681 Li\n0.001907 0.999312 0.999628 Mn\n0.146743 0.580307 0.710119 Mn\n0.427272 0.711751 0.145252 Co\n0.856053 0.426693 0.286595 Co\n0.583443 0.285918 0.854237 Co\n0.279273 0.131784 0.433399 Co\n0.595981 0.046284 0.860243 O\n0.291258 0.918781 0.424573 O\n0.023480 0.752983 0.009402 O\n0.167610 0.329897 0.722995 O\n0.878241 0.190283 0.292442 O\n0.683224 0.602297 0.587637 O\n0.449609 0.473452 0.149875 O\n0.692901 0.112530 0.558824 O\n0.403165 0.953096 0.139700 O\n0.133736 0.803615 0.717359 O\n0.263903 0.377006 0.420519 O\n0.978583 0.246626 0.992662 O\n0.832244 0.666131 0.282652 O\n0.602510 0.529728 0.840407 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.156045711890881,
"density_atomic": 0.1121037063210727,
"volume": 249.7687268234119,
"volume_molar": 5.371937251344908,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.416114,
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"updated_at": "2021-11-28T01:35:25.452000Z",
"spacegroup": 1
},
{
"id": "mp-1210035",
"created_at": "2022-09-04T14:41:34.186487Z",
"structure_string": "Nd4 Co2 Ru2 O12\n1.0\n5.820964 0.000000 0.000000\n0.000000 5.446813 0.000000\n0.000000 5.439734 7.814700\nNd Co Ru O\n4 2 2 12\ndirect\n0.433335 0.229803 0.749310 Nd\n0.566665 0.770197 0.250690 Nd\n0.933335 0.770197 0.750690 Nd\n0.066665 0.229803 0.249310 Nd\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.195893 0.747821 0.950839 O\n0.804107 0.252179 0.049161 O\n0.695893 0.252179 0.549161 O\n0.304107 0.747821 0.450839 O\n0.705393 0.865430 0.944724 O\n0.294607 0.134570 0.055276 O\n0.205393 0.134570 0.555276 O\n0.794607 0.865430 0.444724 O\n0.032723 0.347826 0.753272 O\n0.967277 0.652174 0.246728 O\n0.532723 0.652174 0.746728 O\n0.467277 0.347826 0.253272 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Co",
"Ru",
"O"
],
"chemical_system": "Co-Nd-O-Ru",
"density": 7.2981738280211665,
"density_atomic": 0.08071984262166779,
"volume": 247.77055244940928,
"volume_molar": 7.460545715166528,
"formula_full": "Nd4 Co2 Ru2 O12",
"formula_reduced": "Nd2CoRuO6",
"formula_anonymous": "ABC2D6",
"energy": -161.03806292000002,
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"updated_at": "2021-11-28T01:35:30.124000Z",
"spacegroup": 14
},
{
"id": "mp-10990",
"created_at": "2022-09-04T14:41:34.192150Z",
"structure_string": "Al8 C2 N6 O2\n1.0\n3.016483 -4.474870 0.000000\n3.016483 4.474870 0.000000\n0.000000 0.000000 9.067098\nAl C N O\n8 2 6 2\ndirect\n0.895378 0.548780 0.391131 Al\n0.451220 0.104622 0.391131 Al\n0.104622 0.451220 0.891131 Al\n0.548780 0.895378 0.891131 Al\n0.048879 0.951121 0.676896 Al\n0.951121 0.048879 0.176896 Al\n0.403436 0.596564 0.592410 Al\n0.596564 0.403436 0.092410 Al\n0.196387 0.803613 0.504916 C\n0.803613 0.196387 0.004916 C\n0.678814 0.830838 0.707649 N\n0.321186 0.169162 0.207649 N\n0.181990 0.818010 0.836909 N\n0.830838 0.678814 0.207649 N\n0.818010 0.181990 0.336909 N\n0.169162 0.321186 0.707649 N\n0.435737 0.564263 0.976830 O\n0.564262 0.435738 0.476830 O\n",
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"elements": [
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"C",
"N",
"O"
],
"chemical_system": "Al-C-N-O",
"density": 2.4144209051548855,
"density_atomic": 0.07353479643308895,
"volume": 244.78207424397544,
"volume_molar": 8.189511703455503,
"formula_full": "Al8 C2 N6 O2",
"formula_reduced": "Al4CN3O",
"formula_anonymous": "ABC3D4",
"energy": -123.12331525,
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"updated_at": "2021-11-28T01:35:23.109000Z",
"spacegroup": 36
},
{
"id": "mp-1042360",
"created_at": "2022-09-04T14:41:34.256019Z",
"structure_string": "Ca8 Bi8 Sb8 O40\n1.0\n5.667116 0.000000 0.000000\n0.000000 11.605740 0.000000\n0.000000 0.000000 16.369966\nCa Bi Sb O\n8 8 8 40\ndirect\n0.499424 0.359757 0.552777 Ca\n0.999424 0.140243 0.552777 Ca\n0.999424 0.640243 0.947223 Ca\n0.000576 0.359757 0.052777 Ca\n0.500576 0.140243 0.052777 Ca\n0.000576 0.859757 0.447223 Ca\n0.500576 0.640243 0.447223 Ca\n0.499424 0.859757 0.947223 Ca\n0.950329 0.842404 0.772933 Bi\n0.049671 0.157596 0.227067 Bi\n0.549671 0.342404 0.227067 Bi\n0.049671 0.657596 0.272933 Bi\n0.450329 0.157596 0.727067 Bi\n0.450329 0.657596 0.772933 Bi\n0.549671 0.842404 0.272933 Bi\n0.950329 0.342404 0.727067 Bi\n0.984673 0.400911 0.404055 Sb\n0.515327 0.900911 0.595945 Sb\n0.015327 0.599089 0.595945 Sb\n0.484673 0.099089 0.404055 Sb\n0.015327 0.099089 0.904055 Sb\n0.984673 0.900911 0.095945 Sb\n0.515327 0.400911 0.904055 Sb\n0.484673 0.599089 0.095945 Sb\n0.930233 0.325463 0.300657 O\n0.311424 0.043495 0.939764 O\n0.188576 0.543495 0.060236 O\n0.240524 0.767982 0.847188 O\n0.259476 0.267982 0.152812 O\n0.930233 0.825463 0.199343 O\n0.259476 0.767982 0.347188 O\n0.569767 0.825463 0.699343 O\n0.311424 0.543495 0.560236 O\n0.069767 0.674537 0.699343 O\n0.569767 0.325463 0.800657 O\n0.648653 0.193187 0.479331 O\n0.811424 0.956505 0.560236 O\n0.759476 0.732018 0.347188 O\n0.176745 0.030823 0.127034 O\n0.811424 0.456505 0.939764 O\n0.069767 0.174537 0.800657 O\n0.740524 0.232018 0.652812 O\n0.148653 0.806813 0.020669 O\n0.188576 0.043495 0.439764 O\n0.351347 0.806813 0.520669 O\n0.823255 0.969177 0.872966 O\n0.759476 0.232018 0.152812 O\n0.676745 0.969177 0.372966 O\n0.351347 0.306813 0.979331 O\n0.148653 0.306813 0.479331 O\n0.688576 0.456505 0.439764 O\n0.688576 0.956505 0.060236 O\n0.676745 0.469177 0.127034 O\n0.851347 0.693187 0.520669 O\n0.851347 0.193187 0.979331 O\n0.648653 0.693187 0.020669 O\n0.823255 0.469177 0.627034 O\n0.740524 0.732018 0.847188 O\n0.240524 0.267982 0.652812 O\n0.176745 0.530823 0.372966 O\n0.323255 0.530823 0.872966 O\n0.430233 0.174537 0.300657 O\n0.323255 0.030823 0.627034 O\n0.430233 0.674537 0.199343 O\n",
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],
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"volume": 1076.6702590098562,
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"formula_full": "Ca8 Bi8 Sb8 O40",
"formula_reduced": "CaBiSbO5",
"formula_anonymous": "ABCD5",
"energy": -419.61608603,
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"updated_at": "2021-11-28T01:35:22.485000Z",
"spacegroup": 61
},
{
"id": "mp-9317",
"created_at": "2022-09-04T14:41:34.304874Z",
"structure_string": "K2 Zr2 Cu2 S6\n1.0\n1.881972 -7.157300 0.000000\n1.881972 7.157300 0.000000\n0.000000 0.000000 9.836129\nK Zr Cu S\n2 2 2 6\ndirect\n0.745333 0.254667 0.250000 K\n0.254667 0.745333 0.750000 K\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.467432 0.532568 0.250000 Cu\n0.532568 0.467432 0.750000 Cu\n0.064562 0.935438 0.250000 S\n0.935438 0.064562 0.750000 S\n0.620067 0.379933 0.554771 S\n0.620067 0.379933 0.945229 S\n0.379933 0.620067 0.054771 S\n0.379933 0.620067 0.445229 S\n",
"nsites": 12,
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"elements": [
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"Cu",
"S"
],
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"volume": 264.98213220209766,
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"formula_full": "K2 Zr2 Cu2 S6",
"formula_reduced": "KZrCuS3",
"formula_anonymous": "ABCD3",
"energy": -70.42389871,
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},
{
"id": "mp-1219062",
"created_at": "2022-09-04T14:41:34.393131Z",
"structure_string": "Sm1 V2 Fe5 Co5\n1.0\n0.000000 0.000000 4.685457\n-4.234492 4.224960 2.342728\n-4.234492 -4.224960 -2.342728\nSm V Fe Co\n1 2 5 5\ndirect\n0.000000 0.998754 0.998754 Sm\n0.000000 0.359352 0.359352 V\n0.000000 0.641124 0.641124 V\n0.501171 0.998710 0.501431 Fe\n0.001551 0.998710 0.501431 Fe\n0.498829 0.501431 0.998710 Fe\n0.998449 0.501431 0.998710 Fe\n0.500000 0.227956 0.227956 Fe\n0.727815 0.773037 0.228666 Co\n0.272185 0.228666 0.773037 Co\n0.500000 0.773327 0.773327 Co\n0.640504 0.358247 0.639255 Co\n0.359496 0.639255 0.358247 Co\n",
"nsites": 13,
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"elements": [
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"Fe",
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],
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"density": 8.182644999977192,
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"volume": 167.6508928026172,
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},
{
"id": "mp-1175264",
"created_at": "2022-09-04T14:41:34.408087Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.977173 0.000000 0.000000\n-0.923695 7.760545 0.000000\n-0.309714 -3.673911 9.495245\nLi Mn Co O\n7 4 1 12\ndirect\n0.202890 0.350486 0.912686 Li\n0.849283 0.677846 0.597590 Li\n0.506589 0.000987 0.250733 Li\n0.819368 0.653936 0.066844 Li\n0.464933 0.982391 0.752083 Li\n0.156291 0.332765 0.417809 Li\n0.332788 0.664833 0.832242 Li\n0.982930 0.987218 0.993267 Mn\n0.680100 0.341625 0.671156 Mn\n0.337411 0.671966 0.335840 Mn\n0.653358 0.331546 0.167404 Mn\n0.020387 0.004777 0.500381 Co\n0.538317 0.149022 0.969805 O\n0.221526 0.477130 0.629750 O\n0.953792 0.840334 0.304977 O\n0.276582 0.502681 0.133215 O\n0.923620 0.848420 0.804582 O\n0.622678 0.164489 0.470617 O\n0.740965 0.480657 0.860354 O\n0.398753 0.840073 0.535613 O\n0.039628 0.163969 0.196628 O\n0.441385 0.852582 0.035412 O\n0.124170 0.180751 0.693463 O\n0.712254 0.499517 0.367550 O\n",
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],
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