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{
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{
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{
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"structure_string": "Cs2 Rb1 Cu1 F6\n1.0\n0.000000 4.634174 4.634174\n4.634174 0.000000 4.634174\n4.634174 4.634174 0.000000\nCs Rb Cu F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cu\n0.790655 0.209345 0.209345 F\n0.209345 0.790655 0.790654 F\n0.209345 0.790654 0.209346 F\n0.790655 0.209345 0.790655 F\n0.209345 0.209345 0.790655 F\n0.790655 0.790655 0.209345 F\n",
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{
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"structure_string": "Li6 V6 F36\n1.0\n4.473166 7.417294 0.000000\n-4.473166 7.417294 0.000000\n0.000000 1.029068 10.035396\nLi V F\n6 6 36\ndirect\n0.654149 0.340560 0.479930 Li\n0.340560 0.654149 0.979930 Li\n0.918850 0.417605 0.960076 Li\n0.417605 0.918850 0.460076 Li\n0.962823 0.639524 0.436919 Li\n0.639524 0.962823 0.936919 Li\n0.998109 0.007488 0.500637 V\n0.340655 0.332491 0.281929 V\n0.007488 0.998109 0.000637 V\n0.332491 0.340655 0.781929 V\n0.662142 0.664494 0.208006 V\n0.664494 0.662142 0.708006 V\n0.080157 0.066734 0.346610 F\n0.066734 0.080157 0.846610 F\n0.410167 0.122834 0.379748 F\n0.421007 0.131371 0.883815 F\n0.250052 0.258174 0.167329 F\n0.258174 0.250052 0.667329 F\n0.779927 0.085986 0.437803 F\n0.131371 0.421007 0.383815 F\n0.546542 0.252305 0.193068 F\n0.792572 0.059248 0.936958 F\n0.122834 0.410167 0.879748 F\n0.544347 0.266003 0.695063 F\n0.430888 0.402390 0.411922 F\n0.935346 0.216792 0.061470 F\n0.266003 0.544347 0.195063 F\n0.402390 0.430888 0.911922 F\n0.909059 0.229040 0.555665 F\n0.252305 0.546542 0.693068 F\n0.728444 0.460183 0.304381 F\n0.059248 0.792572 0.436958 F\n0.575408 0.591143 0.083569 F\n0.760284 0.455905 0.804294 F\n0.085986 0.779927 0.937803 F\n0.591143 0.575408 0.583569 F\n0.455905 0.760284 0.304294 F\n0.870841 0.577221 0.112753 F\n0.229040 0.909059 0.055665 F\n0.460183 0.728444 0.804381 F\n0.871514 0.597656 0.612338 F\n0.216792 0.935346 0.561470 F\n0.752867 0.738030 0.332313 F\n0.738030 0.752867 0.832313 F\n0.597656 0.871514 0.112338 F\n0.577221 0.870841 0.612753 F\n0.931755 0.937062 0.156514 F\n0.937062 0.931755 0.656514 F\n",
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{
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"structure_string": "Sc2 Pt1 Rh1\n1.0\n-4.722899 5.614025 7.949545\n4.722899 -5.614025 7.949545\n4.722899 5.614025 -7.949545\nSc Pt Rh\n2 1 1\ndirect\n0.000000 0.241781 0.241781 Sc\n0.000000 0.758219 0.758219 Sc\n0.000000 0.500000 0.500000 Pt\n0.000000 0.000000 0.000000 Rh\n",
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{
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{
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{
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"structure_string": "Hg24 Te8 O48\n1.0\n-6.875980 6.875980 6.875980\n6.875980 -6.875980 6.875980\n6.875980 6.875980 -6.875980\nHg Te O\n24 8 48\ndirect\n0.687357 0.593679 0.343679 Hg\n0.187357 0.843679 0.093679 Hg\n0.250000 0.656321 0.843679 Hg\n0.093679 0.406321 0.250000 Hg\n0.593679 0.343679 0.687357 Hg\n0.656321 0.312643 0.406321 Hg\n0.156321 0.906321 0.812643 Hg\n0.906321 0.812643 0.156321 Hg\n0.812643 0.156321 0.906321 Hg\n0.750000 0.343679 0.156321 Hg\n0.843679 0.093679 0.187357 Hg\n0.312643 0.406321 0.656321 Hg\n0.906321 0.593679 0.750000 Hg\n0.750000 0.906321 0.593679 Hg\n0.250000 0.093679 0.406321 Hg\n0.593679 0.750000 0.906321 Hg\n0.406321 0.250000 0.093679 Hg\n0.406321 0.656321 0.312643 Hg\n0.343679 0.156321 0.750000 Hg\n0.843679 0.250000 0.656321 Hg\n0.656321 0.843679 0.250000 Hg\n0.343679 0.687357 0.593679 Hg\n0.156321 0.750000 0.343679 Hg\n0.093679 0.187357 0.843679 Hg\n0.000000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.000000 0.500000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.641788 0.650647 0.504983 O\n0.854336 0.504983 0.363195 O\n0.004983 0.354336 0.863195 O\n0.491142 0.136805 0.641788 O\n0.650647 0.504983 0.641788 O\n0.004983 0.150647 0.141788 O\n0.504983 0.641788 0.650647 O\n0.650647 0.645664 0.008858 O\n0.150647 0.508858 0.145664 O\n0.991142 0.349353 0.354336 O\n0.863195 0.004983 0.354336 O\n0.508858 0.145664 0.150647 O\n0.645664 0.136805 0.995017 O\n0.136805 0.641788 0.491142 O\n0.858212 0.363195 0.008858 O\n0.995017 0.645664 0.136805 O\n0.863195 0.358212 0.508858 O\n0.358212 0.349353 0.495017 O\n0.636805 0.145664 0.495017 O\n0.008858 0.858212 0.363195 O\n0.508858 0.863195 0.358212 O\n0.354336 0.863195 0.004983 O\n0.136805 0.995017 0.645664 O\n0.145664 0.495017 0.636805 O\n0.363195 0.008858 0.858212 O\n0.645664 0.008858 0.650647 O\n0.849353 0.858212 0.995017 O\n0.349353 0.495017 0.358212 O\n0.363195 0.854336 0.504983 O\n0.349353 0.354336 0.991142 O\n0.504983 0.363195 0.854336 O\n0.495017 0.636805 0.145664 O\n0.141788 0.004983 0.150647 O\n0.636805 0.991142 0.141788 O\n0.995017 0.849353 0.858212 O\n0.641788 0.491142 0.136805 O\n0.150647 0.141788 0.004983 O\n0.358212 0.508858 0.863195 O\n0.858212 0.995017 0.849353 O\n0.491142 0.854336 0.849353 O\n0.495017 0.358212 0.349353 O\n0.145664 0.150647 0.508858 O\n0.008858 0.650647 0.645664 O\n0.991142 0.141788 0.636805 O\n0.354336 0.991142 0.349353 O\n0.141788 0.636805 0.991142 O\n0.849353 0.491142 0.854336 O\n0.854336 0.849353 0.491142 O\n",
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{
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"structure_string": "Rb2 S1\n1.0\n0.000000 3.919218 3.919218\n3.919218 0.000000 3.919218\n3.919218 3.919218 0.000000\nRb S\n2 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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],
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"density_atomic": 0.02491684186061333,
"volume": 120.40049123328805,
"volume_molar": 24.16895685933356,
"formula_full": "Rb2 S1",
"formula_reduced": "Rb2S",
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"updated_at": "2021-11-28T01:37:05.104000Z",
"spacegroup": 225
},
{
"id": "mp-1333532",
"created_at": "2022-09-04T14:45:23.304902Z",
"structure_string": "Mg6 Mo12 O24\n1.0\n6.263203 0.000000 0.000000\n3.097735 5.633838 0.000000\n0.344225 0.021960 15.227461\nMg Mo O\n6 12 24\ndirect\n0.178964 0.168166 0.042103 Mg\n0.822165 0.838348 0.332140 Mg\n0.159783 0.668491 0.166419 Mg\n0.172223 0.162693 0.662694 Mg\n0.497987 0.003108 0.502543 Mg\n0.849026 0.324182 0.833387 Mg\n0.661956 0.164330 0.169477 Mo\n0.501166 0.497762 0.394175 Mo\n0.504836 0.502985 0.005667 Mo\n0.657673 0.673396 0.165818 Mo\n0.993896 0.505728 0.502714 Mo\n0.848825 0.823419 0.743362 Mo\n0.990897 0.002493 0.499036 Mo\n0.345751 0.823593 0.832755 Mo\n0.124546 0.189271 0.290382 Mo\n0.344211 0.322723 0.831089 Mo\n0.493055 0.513116 0.615210 Mo\n0.827408 0.849410 0.935855 Mo\n0.339474 0.348442 0.090776 O\n0.488868 0.502038 0.240181 O\n0.345733 0.820671 0.090535 O\n0.820808 0.351784 0.091717 O\n0.672320 0.685186 0.419247 O\n0.524639 0.964389 0.246756 O\n0.822117 0.834019 0.569593 O\n0.960710 0.538820 0.245846 O\n0.673266 0.143832 0.413634 O\n0.831329 0.838170 0.093108 O\n0.132950 0.685321 0.412723 O\n0.989787 0.982154 0.246103 O\n0.022991 0.012201 0.752716 O\n0.871935 0.300500 0.582626 O\n0.301300 0.875070 0.578410 O\n0.023362 0.465506 0.749854 O\n0.179043 0.150496 0.908788 O\n0.172333 0.175794 0.422852 O\n0.481390 0.006933 0.745324 O\n0.321851 0.320266 0.576512 O\n0.212995 0.626684 0.914215 O\n0.648019 0.214677 0.917702 O\n0.516945 0.495129 0.755834 O\n0.671465 0.628704 0.910121 O\n",
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"elements": [
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],
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"density": 5.195330378747429,
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"volume": 537.314225464597,
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"formula_full": "Mg6 Mo12 O24",
"formula_reduced": "Mg(MoO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:07.060000Z",
"spacegroup": 1
},
{
"id": "mp-1186042",
"created_at": "2022-09-04T14:45:23.306226Z",
"structure_string": "Na6 Ca2\n1.0\n3.819630 -6.615793 0.000000\n3.819630 6.615793 0.000000\n0.000000 0.000000 5.999172\nNa Ca\n6 2\ndirect\n0.161651 0.323302 0.250000 Na\n0.676698 0.838349 0.250000 Na\n0.161651 0.838349 0.250000 Na\n0.838349 0.676698 0.750000 Na\n0.323302 0.161651 0.750000 Na\n0.838349 0.161651 0.750000 Na\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n",
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"elements": [
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"Ca"
],
"chemical_system": "Ca-Na",
"density": 1.1944542721869935,
"density_atomic": 0.026385508834508554,
"volume": 303.1967300754541,
"volume_molar": 22.82366733107638,
"formula_full": "Na6 Ca2",
"formula_reduced": "Na3Ca",
"formula_anonymous": "AB3",
"energy": -11.38909823,
"energy_per_atom": -1.42363727875,
"energy_above_hull": null,
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"energy_uncorrected": -11.38909823,
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"updated_at": "2021-11-28T01:37:09.541000Z",
"spacegroup": 194
},
{
"id": "mp-1217765",
"created_at": "2022-09-04T14:45:23.306996Z",
"structure_string": "Sr1 Ti1 Mn1 Bi1 O6\n1.0\n0.000000 3.944316 3.944316\n3.944316 0.000000 3.944316\n3.944316 3.944316 0.000000\nSr Ti Mn Bi O\n1 1 1 1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Bi\n0.002706 0.497294 0.497294 O\n0.497294 0.002706 0.002706 O\n0.002706 0.497294 0.002706 O\n0.497294 0.002706 0.497294 O\n0.497294 0.497294 0.002706 O\n0.002706 0.002706 0.497294 O\n",
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"elements": [
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"Ti",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr-Ti",
"density": 6.702882673320958,
"density_atomic": 0.08148072797438496,
"volume": 122.7284076689115,
"volume_molar": 7.390877462328485,
"formula_full": "Sr1 Ti1 Mn1 Bi1 O6",
"formula_reduced": "SrTiMnBiO6",
"formula_anonymous": "ABCDE6",
"energy": -77.70812174000001,
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"updated_at": "2021-11-28T01:37:02.167000Z",
"spacegroup": 216
}
]
}