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{
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"structure_string": "Cr3 Co3 Te2 O16\n1.0\n5.814209 -0.014044 0.068028\n-2.919252 5.056196 -0.000565\n0.109080 0.062729 9.117388\nCr Co Te O\n3 3 2 16\ndirect\n0.165349 0.826268 0.217077 Cr\n0.165305 0.339717 0.216872 Cr\n0.336342 0.167888 0.718931 Cr\n0.653368 0.827008 0.212285 Co\n0.825129 0.655516 0.712663 Co\n0.825074 0.169005 0.712750 Co\n0.339128 0.669408 0.493871 Te\n0.671501 0.335880 0.989648 Te\n0.167355 0.834707 0.596730 O\n0.037591 0.518972 0.351416 O\n0.337653 0.669323 0.108246 O\n0.984980 0.992700 0.298105 O\n0.987512 0.993470 0.797148 O\n0.167439 0.332318 0.596692 O\n0.488822 0.962690 0.340835 O\n0.488837 0.526479 0.340630 O\n0.337447 0.168920 0.096020 O\n0.674430 0.836953 0.596901 O\n0.523692 0.485750 0.842991 O\n0.523616 0.037618 0.843139 O\n0.671449 0.335349 0.611955 O\n0.832686 0.666000 0.094666 O\n0.962726 0.481157 0.831368 O\n0.832569 0.167101 0.094781 O\n",
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{
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"structure_string": "Zr10 Sn6 N2\n1.0\n4.244016 -7.350851 0.000000\n4.244016 7.350851 0.000000\n0.000000 0.000000 5.813558\nZr Sn N\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.779704 0.779704 0.750000 Zr\n0.220296 0.000000 0.750000 Zr\n0.000000 0.220296 0.750000 Zr\n0.220296 0.220296 0.250000 Zr\n0.779704 0.000000 0.250000 Zr\n0.000000 0.779704 0.250000 Zr\n0.405193 0.405193 0.750000 Sn\n0.594807 0.000000 0.750000 Sn\n0.000000 0.594807 0.750000 Sn\n0.594807 0.594807 0.250000 Sn\n0.405193 0.000000 0.250000 Sn\n0.000000 0.405193 0.250000 Sn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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{
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"created_at": "2022-09-04T14:41:37.270017Z",
"structure_string": "K1 La1 Co1 W1 O6\n1.0\n0.000000 -3.994311 -3.994311\n3.994311 0.000000 -3.994311\n3.994311 -3.994311 0.000000\nK La Co W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 W\n0.743443 0.256557 0.256557 O\n0.256557 0.743443 0.743443 O\n0.743443 0.256557 0.743443 O\n0.256557 0.743443 0.256557 O\n0.743443 0.743443 0.256557 O\n0.256557 0.256557 0.743443 O\n",
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{
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"created_at": "2022-09-04T14:41:37.326016Z",
"structure_string": "Zr2 Ag2\n1.0\n3.499437 0.000000 0.000000\n0.000000 3.499437 0.000000\n0.000000 0.000000 6.677844\nZr Ag\n2 2\ndirect\n0.500000 0.000000 0.142568 Zr\n0.000000 0.500000 0.857432 Zr\n0.500000 0.000000 0.614874 Ag\n0.000000 0.500000 0.385126 Ag\n",
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{
"id": "mp-570463",
"created_at": "2022-09-04T14:41:37.296533Z",
"structure_string": "Ta8 Co16\n1.0\n2.376202 -4.115702 0.000000\n2.376202 4.115702 0.000000\n0.000000 0.000000 15.475400\nTa Co\n8 16\ndirect\n0.333333 0.666667 0.844178 Ta\n0.000000 0.000000 0.092366 Ta\n0.666667 0.333333 0.155822 Ta\n0.000000 0.000000 0.907634 Ta\n0.000000 0.000000 0.592366 Ta\n0.000000 0.000000 0.407634 Ta\n0.666667 0.333333 0.344178 Ta\n0.333333 0.666667 0.655822 Ta\n0.500000 0.000000 0.000000 Co\n0.834856 0.165144 0.750000 Co\n0.666667 0.333333 0.874123 Co\n0.165144 0.330288 0.250000 Co\n0.330288 0.165144 0.750000 Co\n0.834856 0.669712 0.750000 Co\n0.000000 0.500000 0.000000 Co\n0.669712 0.834856 0.250000 Co\n0.500000 0.000000 0.500000 Co\n0.165144 0.834856 0.250000 Co\n0.333333 0.666667 0.125877 Co\n0.500000 0.500000 0.000000 Co\n0.666667 0.333333 0.625877 Co\n0.000000 0.500000 0.500000 Co\n0.333333 0.666667 0.374123 Co\n0.500000 0.500000 0.500000 Co\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:37.223675Z",
"structure_string": "Sm44 Br96\n1.0\n0.011656 0.000000 7.210090\n7.479555 0.000000 -0.012699\n0.000000 79.069974 0.000000\nSm Br\n44 96\ndirect\n0.457772 0.126326 0.973127 Sm\n0.957772 0.626326 0.526873 Sm\n0.542228 0.873674 0.026873 Sm\n0.042228 0.373674 0.473127 Sm\n0.463017 0.806449 0.933497 Sm\n0.963017 0.306449 0.566503 Sm\n0.536983 0.193551 0.066503 Sm\n0.036983 0.693551 0.433497 Sm\n0.492026 0.176545 0.886428 Sm\n0.992026 0.676545 0.613572 Sm\n0.507974 0.823455 0.113572 Sm\n0.007974 0.323455 0.386428 Sm\n0.042429 0.626623 0.973146 Sm\n0.542429 0.126623 0.526854 Sm\n0.957571 0.373377 0.026854 Sm\n0.457571 0.873377 0.473146 Sm\n0.036535 0.306241 0.933436 Sm\n0.536535 0.806241 0.566564 Sm\n0.963465 0.693759 0.066564 Sm\n0.463465 0.193759 0.433436 Sm\n0.007877 0.676341 0.886414 Sm\n0.507877 0.176341 0.613586 Sm\n0.992123 0.323659 0.113586 Sm\n0.492123 0.823659 0.386414 Sm\n0.466297 0.112157 0.797872 Sm\n0.966297 0.612157 0.702128 Sm\n0.533703 0.887843 0.202128 Sm\n0.033703 0.387843 0.297872 Sm\n0.474320 0.780026 0.843013 Sm\n0.974320 0.280026 0.656987 Sm\n0.525680 0.219974 0.156987 Sm\n0.025680 0.719974 0.343013 Sm\n0.032684 0.610973 0.797652 Sm\n0.532684 0.110973 0.702348 Sm\n0.967316 0.389027 0.202348 Sm\n0.467316 0.889027 0.297652 Sm\n0.026079 0.279231 0.842962 Sm\n0.526079 0.779231 0.657038 Sm\n0.973921 0.720769 0.157038 Sm\n0.473921 0.220769 0.342962 Sm\n0.999726 0.372179 0.750117 Sm\n0.499726 0.872179 0.749883 Sm\n0.000274 0.627821 0.249883 Sm\n0.500274 0.127821 0.250117 Sm\n0.277521 0.872867 0.996144 Br\n0.777521 0.372867 0.503856 Br\n0.722479 0.127133 0.003856 Br\n0.222479 0.627133 0.496144 Br\n0.692406 0.824887 0.963401 Br\n0.192406 0.324887 0.536599 Br\n0.307594 0.175113 0.036599 Br\n0.807594 0.675113 0.463401 Br\n0.146868 0.964890 0.952994 Br\n0.646868 0.464890 0.547006 Br\n0.853132 0.035110 0.047006 Br\n0.353132 0.535110 0.452994 Br\n0.667021 0.126651 0.921318 Br\n0.167021 0.626651 0.578682 Br\n0.332979 0.873349 0.078682 Br\n0.832979 0.373349 0.421318 Br\n0.194841 0.983020 0.908551 Br\n0.694841 0.483020 0.591449 Br\n0.805159 0.016980 0.091449 Br\n0.305159 0.516980 0.408551 Br\n0.616685 0.807065 0.884612 Br\n0.116685 0.307065 0.615388 Br\n0.383315 0.192935 0.115388 Br\n0.883315 0.692935 0.384612 Br\n0.222604 0.372642 0.996134 Br\n0.722604 0.872642 0.503866 Br\n0.777396 0.627358 0.003866 Br\n0.277396 0.127358 0.496134 Br\n0.807844 0.325377 0.963388 Br\n0.307844 0.825377 0.536612 Br\n0.192156 0.674623 0.036612 Br\n0.692156 0.174623 0.463388 Br\n0.352526 0.464336 0.952985 Br\n0.852526 0.964336 0.547015 Br\n0.647474 0.535664 0.047015 Br\n0.147474 0.035664 0.452985 Br\n0.832410 0.626747 0.921308 Br\n0.332410 0.126747 0.578692 Br\n0.167590 0.373253 0.078692 Br\n0.667590 0.873253 0.421308 Br\n0.304933 0.483154 0.908544 Br\n0.804933 0.983154 0.591456 Br\n0.695067 0.516846 0.091456 Br\n0.195067 0.016846 0.408544 Br\n0.883060 0.307043 0.884664 Br\n0.383060 0.807043 0.615336 Br\n0.116940 0.692957 0.115336 Br\n0.616940 0.192957 0.384664 Br\n0.216189 0.892768 0.776842 Br\n0.716189 0.392768 0.723158 Br\n0.783811 0.107232 0.223158 Br\n0.283811 0.607232 0.276842 Br\n0.677117 0.805338 0.810239 Br\n0.177117 0.305338 0.689761 Br\n0.322883 0.194662 0.189761 Br\n0.822883 0.694662 0.310239 Br\n0.170490 0.945589 0.820819 Br\n0.670490 0.445589 0.679181 Br\n0.829510 0.054411 0.179181 Br\n0.329510 0.554411 0.320819 Br\n0.644652 0.130939 0.850114 Br\n0.144652 0.630939 0.649886 Br\n0.355348 0.869061 0.149886 Br\n0.855348 0.369061 0.350114 Br\n0.192836 0.978794 0.864908 Br\n0.692836 0.478794 0.635092 Br\n0.807164 0.021206 0.135092 Br\n0.307164 0.521206 0.364908 Br\n0.728028 0.133733 0.767682 Br\n0.228028 0.633733 0.732318 Br\n0.271972 0.866267 0.232318 Br\n0.771972 0.366267 0.267682 Br\n0.284720 0.392405 0.776831 Br\n0.784720 0.892405 0.723169 Br\n0.715280 0.607595 0.223169 Br\n0.215280 0.107595 0.276831 Br\n0.822806 0.305041 0.810231 Br\n0.322806 0.805041 0.689769 Br\n0.177194 0.694959 0.189769 Br\n0.677194 0.194959 0.310231 Br\n0.329172 0.446273 0.820810 Br\n0.829172 0.946273 0.679190 Br\n0.670828 0.553727 0.179190 Br\n0.170828 0.053727 0.320810 Br\n0.855653 0.630628 0.850089 Br\n0.355653 0.130628 0.649911 Br\n0.144347 0.369372 0.149911 Br\n0.644347 0.869372 0.350089 Br\n0.306923 0.478719 0.864897 Br\n0.806923 0.978719 0.635103 Br\n0.693077 0.521281 0.135103 Br\n0.193077 0.021281 0.364897 Br\n0.770615 0.634424 0.767649 Br\n0.270615 0.134424 0.732351 Br\n0.229385 0.365576 0.232351 Br\n0.729385 0.865576 0.267649 Br\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Sm",
"Br"
],
"chemical_system": "Br-Sm",
"density": 5.563517757131129,
"density_atomic": 0.03283211057566443,
"volume": 4264.118192382361,
"volume_molar": 18.3422285512881,
"formula_full": "Sm44 Br96",
"formula_reduced": "Sm11Br24",
"formula_anonymous": "A11B24",
"energy": -634.68025852,
"energy_per_atom": -4.533430418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.41625852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9737808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.830000Z",
"spacegroup": 60
},
{
"id": "mp-1096731",
"created_at": "2022-09-04T14:41:44.997121Z",
"structure_string": "Ta2 V1 Tc1\n1.0\n-4.519503 5.464454 7.730340\n4.519503 -5.464454 7.730340\n4.519503 5.464454 -7.730340\nTa V Tc\n2 1 1\ndirect\n0.000000 0.253652 0.253652 Ta\n0.000000 0.746348 0.746348 Ta\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"V",
"Tc"
],
"chemical_system": "Ta-Tc-V",
"density": 1.1107993675255172,
"density_atomic": 0.005237981387394762,
"volume": 763.6529617356082,
"volume_molar": 114.97064068406816,
"formula_full": "Ta2 V1 Tc1",
"formula_reduced": "Ta2VTc",
"formula_anonymous": "ABC2",
"energy": -25.65696337,
"energy_per_atom": -6.4142408425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.65696337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2335967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.633000Z",
"spacegroup": 71
}
]
}