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{
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{
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"structure_string": "Mg1 Al2 Ga2 Cu4 As4 O20\n1.0\n-0.035471 0.009758 5.897376\n7.582783 -0.016353 -1.369636\n-0.019164 10.400989 0.015551\nMg Al Ga Cu As O\n1 2 2 4 4 20\ndirect\n0.643703 0.330633 0.066317 Mg\n0.436804 0.128272 0.320717 Al\n0.066300 0.857308 0.818958 Al\n0.569202 0.873435 0.682994 Ga\n0.943568 0.122189 0.184110 Ga\n0.874369 0.517056 0.368518 Cu\n0.592066 0.548627 0.845390 Cu\n0.112346 0.538686 0.644303 Cu\n0.327971 0.481749 0.173769 Cu\n0.591943 0.281539 0.606807 As\n0.921568 0.721393 0.100656 As\n0.431536 0.730075 0.400290 As\n0.100564 0.270574 0.887025 As\n0.644387 0.117575 0.709499 O\n0.850990 0.881373 0.200017 O\n0.374069 0.895047 0.300718 O\n0.135046 0.091068 0.798667 O\n0.846645 0.392320 0.538683 O\n0.675296 0.596099 0.032648 O\n0.172243 0.627960 0.466428 O\n0.356227 0.355610 0.966491 O\n0.694875 0.219814 0.237357 O\n0.775567 0.776645 0.780665 O\n0.271681 0.771645 0.727902 O\n0.233430 0.217006 0.229775 O\n0.453117 0.426594 0.688702 O\n0.022727 0.563867 0.190354 O\n0.550768 0.574666 0.314499 O\n0.990738 0.432263 0.812142 O\n0.417798 0.183135 0.484659 O\n0.113046 0.818655 0.986801 O\n0.633238 0.822127 0.511982 O\n0.894922 0.201067 0.009661 O\n",
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"formula_full": "Mg1 Al2 Ga2 Cu4 As4 O20",
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{
"id": "mp-861563",
"created_at": "2022-09-04T14:43:10.780910Z",
"structure_string": "Li6 V2 Si2 O10\n1.0\n5.112370 0.000000 0.000000\n1.635322 5.580362 0.000000\n1.508511 1.135920 5.977900\nLi V Si O\n6 2 2 10\ndirect\n0.517543 0.238770 0.992760 Li\n0.306109 0.449213 0.397862 Li\n0.322900 0.949123 0.391773 Li\n0.677100 0.050877 0.608227 Li\n0.693891 0.550787 0.602138 Li\n0.482457 0.761230 0.007240 Li\n0.902267 0.344515 0.217695 V\n0.097733 0.655485 0.782305 V\n0.899014 0.850045 0.212975 Si\n0.100986 0.149955 0.787025 Si\n0.648196 0.116493 0.283800 O\n0.648956 0.671138 0.280385 O\n0.158698 0.041721 0.094975 O\n0.001382 0.757234 0.476421 O\n0.159714 0.583463 0.108590 O\n0.840286 0.416537 0.891410 O\n0.998618 0.242766 0.523579 O\n0.841302 0.958279 0.905025 O\n0.351044 0.328862 0.719615 O\n0.351804 0.883507 0.716200 O\n",
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{
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"structure_string": "Li3 Ti2 Co3 O10\n1.0\n5.025512 0.000000 0.000000\n0.803644 5.174466 0.000000\n2.034470 1.851399 7.204574\nLi Ti Co O\n3 2 3 10\ndirect\n0.511709 0.775406 0.398142 Li\n0.000000 0.500000 0.500000 Li\n0.488291 0.224594 0.601858 Li\n0.026594 0.874956 0.688381 Ti\n0.973406 0.125044 0.311619 Ti\n0.500000 0.000000 0.000000 Co\n0.985496 0.309891 0.892903 Co\n0.014504 0.690109 0.107097 Co\n0.243824 0.974465 0.848992 O\n0.783904 0.880070 0.528451 O\n0.797206 0.679753 0.935401 O\n0.245273 0.794746 0.225479 O\n0.216627 0.553942 0.659416 O\n0.783373 0.446058 0.340584 O\n0.754727 0.205254 0.774521 O\n0.202794 0.320247 0.064599 O\n0.216096 0.119930 0.471549 O\n0.756176 0.025535 0.151008 O\n",
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"formula_full": "Li3 Ti2 Co3 O10",
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{
"id": "mp-1518262",
"created_at": "2022-09-04T14:43:10.662740Z",
"structure_string": "Na8 Eu4 Mn4 O24\n1.0\n8.943480 -0.000000 -0.000000\n0.000000 8.943480 0.000000\n-0.000000 0.000000 8.943480\nNa Eu Mn O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Na\n-0.000000 -0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n-0.000000 0.500000 0.000000 Na\n0.500000 -0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 -0.000000 0.500000 Na\n-0.000000 0.500000 0.500000 Na\n0.750000 0.750000 0.750000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.750000 0.250000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.250000 0.250000 Mn\n0.250000 0.750000 0.750000 Mn\n0.750000 0.250000 0.750000 Mn\n0.750000 0.750000 0.250000 Mn\n0.212740 0.296359 0.473830 O\n0.212740 0.703641 0.526170 O\n0.787260 0.296359 0.526170 O\n0.787260 0.703641 0.473830 O\n0.296359 0.473830 0.212740 O\n0.703641 0.526170 0.212740 O\n0.296359 0.526170 0.787260 O\n0.703641 0.473830 0.787260 O\n0.473830 0.212740 0.296359 O\n0.526170 0.212740 0.703641 O\n0.526170 0.787260 0.296359 O\n0.473830 0.787260 0.703641 O\n0.287260 0.203641 0.026170 O\n0.287260 0.796359 0.973830 O\n0.712740 0.203641 0.973830 O\n0.712740 0.796359 0.026170 O\n0.203641 0.026170 0.287260 O\n0.796359 0.973830 0.287260 O\n0.203641 0.973830 0.712740 O\n0.796359 0.026170 0.712740 O\n0.026170 0.287260 0.203641 O\n0.973830 0.287260 0.796359 O\n0.973830 0.712740 0.203641 O\n0.026170 0.712740 0.796359 O\n",
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{
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"structure_string": "Yb2 O6\n1.0\n2.441779 -4.229285 0.000000\n2.441779 4.229285 0.000000\n0.000000 0.000000 4.418677\nYb O\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.410598 0.205299 0.750000 O\n0.589402 0.794701 0.250000 O\n0.794701 0.205299 0.750000 O\n0.205299 0.794701 0.250000 O\n0.794701 0.589402 0.750000 O\n0.205299 0.410598 0.250000 O\n",
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{
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{
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{
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"structure_string": "La8 Ti6 S8 O16\n1.0\n1.947532 9.323719 0.000000\n-1.947532 9.323719 0.000000\n0.000000 6.182889 16.929220\nLa Ti S O\n8 6 8 16\ndirect\n0.690344 0.687433 0.823109 La\n0.312567 0.309656 0.176891 La\n0.449852 0.449747 0.684379 La\n0.550253 0.550148 0.315621 La\n0.202594 0.202559 0.429046 La\n0.797441 0.797406 0.570954 La\n0.357900 0.373172 0.937445 La\n0.626828 0.642100 0.062555 La\n0.016357 0.003780 0.811529 Ti\n0.996220 0.983643 0.188471 Ti\n0.000095 0.999905 0.500000 Ti\n0.149866 0.150307 0.671157 Ti\n0.849693 0.850134 0.328843 Ti\n0.816393 0.183607 0.000000 Ti\n0.132386 0.134704 0.190527 S\n0.865296 0.867614 0.809473 S\n0.283288 0.283414 0.698152 S\n0.716586 0.716712 0.301848 S\n0.422891 0.422945 0.471711 S\n0.577055 0.577109 0.528289 S\n0.214646 0.208401 0.935755 S\n0.791599 0.785354 0.064245 S\n0.041885 0.044579 0.692946 O\n0.955421 0.958115 0.307054 O\n0.215471 0.215332 0.564883 O\n0.784668 0.784529 0.435117 O\n0.067391 0.067335 0.395121 O\n0.932665 0.932609 0.604879 O\n0.115106 0.112964 0.797486 O\n0.887036 0.884894 0.202514 O\n0.488994 0.498023 0.809396 O\n0.501977 0.511006 0.190604 O\n0.601206 0.547563 0.948386 O\n0.452437 0.398794 0.051614 O\n0.665019 0.664769 0.678152 O\n0.335231 0.334981 0.321848 O\n0.032374 0.052830 0.075644 O\n0.947170 0.967626 0.924356 O\n",
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{
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"structure_string": "Li1 Mg14 Cr1 O16\n1.0\n8.520749 0.000000 0.000000\n0.000000 8.520749 0.000000\n0.000000 0.000000 4.230618\nLi Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.242479 0.500000 Mg\n0.000000 0.757521 0.500000 Mg\n0.500000 0.245026 0.500000 Mg\n0.500000 0.754974 0.500000 Mg\n0.242479 0.000000 0.500000 Mg\n0.245026 0.500000 0.500000 Mg\n0.757521 0.000000 0.500000 Mg\n0.754974 0.500000 0.500000 Mg\n0.243094 0.243094 0.000000 Mg\n0.243094 0.756906 0.000000 Mg\n0.756906 0.243094 0.000000 Mg\n0.756906 0.756906 0.000000 Mg\n0.500000 0.500000 0.000000 Cr\n0.260554 0.000000 0.000000 O\n0.260644 0.500000 0.000000 O\n0.739446 0.000000 0.000000 O\n0.739356 0.500000 0.000000 O\n0.251896 0.251896 0.500000 O\n0.251896 0.748104 0.500000 O\n0.748104 0.251896 0.500000 O\n0.748104 0.748104 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.260554 0.000000 O\n0.000000 0.739446 0.000000 O\n0.500000 0.260644 0.000000 O\n0.500000 0.739356 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-Mg-O",
"density": 3.542109410108487,
"density_atomic": 0.10418150356124592,
"volume": 307.1562504488902,
"volume_molar": 5.780431798490719,
"formula_full": "Li1 Mg14 Cr1 O16",
"formula_reduced": "LiMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -207.49284298,
"energy_per_atom": -6.484151343125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.50184298,
"band_gap": 1.9911000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.925000Z",
"spacegroup": 123
},
{
"id": "mp-1216936",
"created_at": "2022-09-04T14:43:10.670949Z",
"structure_string": "U4 Te1 Se7\n1.0\n4.170615 0.000000 0.000000\n0.000000 7.613506 0.000000\n0.000000 0.069483 9.156242\nU Te Se\n4 1 7\ndirect\n0.500000 0.764263 0.139771 U\n0.500000 0.255547 0.369840 U\n0.000000 0.222464 0.865295 U\n0.000000 0.753057 0.621929 U\n0.500000 0.535717 0.836960 Te\n0.500000 0.638073 0.432593 Se\n0.500000 0.144151 0.070365 Se\n0.000000 0.359435 0.568019 Se\n0.000000 0.853150 0.932215 Se\n0.500000 0.030719 0.664293 Se\n0.000000 0.471892 0.163723 Se\n0.000000 0.971531 0.334998 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Te",
"Se"
],
"chemical_system": "Se-Te-U",
"density": 9.323588715795536,
"density_atomic": 0.04127424979837262,
"volume": 290.7381735251586,
"volume_molar": 14.590551710615086,
"formula_full": "U4 Te1 Se7",
"formula_reduced": "U4TeSe7",
"formula_anonymous": "AB4C7",
"energy": -89.13009219999999,
"energy_per_atom": -7.4275076833333324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.4040922,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.097000Z",
"spacegroup": 6
}
]
}