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{
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"results": [
{
"id": "mp-1225928",
"created_at": "2022-09-04T14:40:59.729098Z",
"structure_string": "Cs2 Mg2 Fe2 F12\n1.0\n-3.694565 3.742120 5.263607\n3.694565 -3.742120 5.263607\n3.694565 3.742120 -5.263607\nCs Mg Fe F\n2 2 2 12\ndirect\n0.370829 0.620829 0.750000 Cs\n0.629171 0.379171 0.250000 Cs\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.317273 0.067273 0.250000 F\n0.933632 0.683632 0.250000 F\n0.321912 0.689069 0.255703 F\n0.933366 0.066209 0.244297 F\n0.321912 0.066209 0.632843 F\n0.933366 0.689069 0.867157 F\n0.682727 0.932727 0.750000 F\n0.066368 0.316368 0.750000 F\n0.678088 0.310931 0.744297 F\n0.066634 0.933791 0.755703 F\n0.678088 0.933791 0.367157 F\n0.066634 0.310931 0.132843 F\n",
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"volume": 291.0881117513885,
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"formula_full": "Cs2 Mg2 Fe2 F12",
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{
"id": "mp-861572",
"created_at": "2022-09-04T14:42:29.462024Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n0.000952 4.431596 4.431116\n8.892109 4.452407 -4.450012\n-4.540648 0.103640 -4.535721\nLi Mn O F\n4 8 4 12\ndirect\n0.464965 0.488364 0.929495 Li\n0.965009 0.988385 0.929396 Li\n0.410880 0.136733 0.821115 Li\n0.910738 0.636750 0.821035 Li\n0.937690 0.312808 0.875902 Mn\n0.437000 0.812123 0.874571 Mn\n0.187191 0.562680 0.375078 Mn\n0.438943 0.813260 0.375970 Mn\n0.438224 0.311835 0.374428 Mn\n0.686707 0.062700 0.375062 Mn\n0.938916 0.313270 0.376160 Mn\n0.938029 0.811806 0.374273 Mn\n0.274808 0.424756 0.548508 O\n0.774800 0.924745 0.548537 O\n0.601008 0.200500 0.200785 O\n0.101080 0.700488 0.200845 O\n0.070057 0.193033 0.648324 F\n0.570976 0.692283 0.648010 F\n0.049232 0.184797 0.098774 F\n0.549721 0.684764 0.098640 F\n0.578122 0.192738 0.651180 F\n0.078206 0.693018 0.651414 F\n0.801646 0.432078 0.098307 F\n0.301781 0.932492 0.098220 F\n0.297136 0.432535 0.101960 F\n0.795750 0.931688 0.101861 F\n0.825811 0.439690 0.651132 F\n0.325573 0.939682 0.651020 F\n",
"nsites": 28,
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"elements": [
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"O",
"F"
],
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"density": 3.483451298928651,
"density_atomic": 0.07736342845539679,
"volume": 361.9281171870913,
"volume_molar": 7.7842216667944255,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
"energy": -197.97017169,
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"updated_at": "2021-11-28T01:35:53.455000Z",
"spacegroup": 166
},
{
"id": "mp-1272781",
"created_at": "2022-09-04T14:48:29.832549Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n-2.903718 2.870353 -4.285714\n2.870372 -2.903649 -4.285679\n-3.046707 -3.046709 -4.310175\nCr Cu O\n4 2 8\ndirect\n0.624992 0.874997 0.750003 Cr\n0.124998 0.375008 0.250001 Cr\n0.625019 0.375019 0.249978 Cr\n0.624977 0.374990 0.750023 Cr\n0.253330 0.746664 0.500011 Cu\n0.996784 0.003243 0.999978 Cu\n0.398648 0.158917 0.221192 O\n0.377422 0.622502 0.780587 O\n0.872511 0.127533 0.719423 O\n0.851289 0.591012 0.278897 O\n0.841078 0.601348 0.778811 O\n0.377494 0.622574 0.219420 O\n0.872464 0.127483 0.280576 O\n0.408994 0.148711 0.721099 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.127784902010984,
"density_atomic": 0.09335994578077841,
"volume": 149.95724218685672,
"volume_molar": 6.450454431647581,
"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy": -113.48711345,
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"updated_at": "2021-11-28T01:39:42.629000Z",
"spacegroup": 74
},
{
"id": "mp-1045435",
"created_at": "2022-09-04T14:40:04.746993Z",
"structure_string": "Li2 Mn4 S8\n1.0\n-3.448232 3.452170 4.860492\n3.448232 -3.452170 4.860492\n3.448232 3.452170 -4.860492\nLi Mn S\n2 4 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.759439 0.277137 0.017699 S\n0.222477 0.741672 0.480805 S\n0.759439 0.741740 0.482301 S\n0.239132 0.258328 0.980805 S\n0.240561 0.258260 0.517699 S\n0.777523 0.258328 0.519195 S\n0.760868 0.741672 0.019195 S\n0.240561 0.722863 0.982301 S\n",
"nsites": 14,
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"elements": [
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"Mn",
"S"
],
"chemical_system": "Li-Mn-S",
"density": 3.5168426055677515,
"density_atomic": 0.06049216940746767,
"volume": 231.43491359514246,
"volume_molar": 9.95524018891704,
"formula_full": "Li2 Mn4 S8",
"formula_reduced": "Li(MnS2)2",
"formula_anonymous": "AB2C4",
"energy": -87.64186263,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.815000Z",
"spacegroup": 74
},
{
"id": "mp-25912",
"created_at": "2022-09-04T14:43:15.388358Z",
"structure_string": "V6 P12 O40\n1.0\n5.074129 -6.886284 0.000000\n5.074129 6.886284 0.000000\n0.000000 0.000000 12.652015\nV P O\n6 12 40\ndirect\n0.822553 0.278916 0.287605 V\n0.778916 0.322553 0.787605 V\n0.361684 0.361684 0.000000 V\n0.861684 0.861684 0.500000 V\n0.322553 0.778916 0.212395 V\n0.278916 0.822553 0.712395 V\n0.876940 0.247864 0.550724 P\n0.403199 0.142171 0.305193 P\n0.368005 0.222770 0.781686 P\n0.747864 0.376940 0.050724 P\n0.222770 0.368005 0.218314 P\n0.142171 0.403199 0.694807 P\n0.903199 0.642171 0.194807 P\n0.868005 0.722770 0.718314 P\n0.376940 0.747864 0.949276 P\n0.722770 0.868005 0.281686 P\n0.642171 0.903199 0.805193 P\n0.247864 0.876940 0.449276 P\n0.823062 0.045173 0.294864 O\n0.866766 0.064317 0.556670 O\n0.716980 0.085751 0.808791 O\n0.332644 0.017094 0.220510 O\n0.346158 0.066631 0.420054 O\n0.339891 0.056222 0.732144 O\n0.788692 0.265816 0.133494 O\n0.585751 0.216980 0.308791 O\n0.851241 0.304870 0.441417 O\n0.765816 0.288692 0.633494 O\n0.804870 0.351241 0.941417 O\n0.276984 0.213044 0.889095 O\n0.545173 0.323062 0.794864 O\n0.323101 0.287521 0.299766 O\n0.564317 0.366766 0.056670 O\n0.213044 0.276984 0.110905 O\n0.287520 0.323101 0.700234 O\n0.832644 0.517094 0.279490 O\n0.846158 0.566631 0.079946 O\n0.839891 0.556222 0.767856 O\n0.056222 0.339891 0.267856 O\n0.017094 0.332644 0.779490 O\n0.066631 0.346158 0.579946 O\n0.323062 0.545173 0.205136 O\n0.366766 0.564317 0.943330 O\n0.776984 0.713044 0.610905 O\n0.216980 0.585751 0.691209 O\n0.823101 0.787520 0.200234 O\n0.713044 0.776984 0.389095 O\n0.787520 0.823101 0.799766 O\n0.288692 0.765816 0.366506 O\n0.556222 0.839891 0.232144 O\n0.517094 0.832644 0.720510 O\n0.085751 0.716980 0.191209 O\n0.566631 0.846158 0.920054 O\n0.351241 0.804870 0.058583 O\n0.265816 0.788692 0.866506 O\n0.304870 0.851241 0.558583 O\n0.045173 0.823062 0.705136 O\n0.064317 0.866766 0.443330 O\n",
"nsites": 58,
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"elements": [
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"density": 2.474007466708802,
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"volume": 884.1707175000778,
"volume_molar": 9.180345718371834,
"formula_full": "V6 P12 O40",
"formula_reduced": "V3(P3O10)2",
"formula_anonymous": "A3B6C20",
"energy": -469.6688350300001,
"energy_per_atom": -8.097738535000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:12.122000Z",
"spacegroup": 41
},
{
"id": "mp-14305",
"created_at": "2022-09-04T14:44:16.569865Z",
"structure_string": "Lu4 Mn2 S8\n1.0\n0.000000 5.457902 5.457902\n5.457902 0.000000 5.457902\n5.457902 5.457902 0.000000\nLu Mn S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Lu\n0.125000 0.625000 0.125000 Lu\n0.625000 0.125000 0.125000 Lu\n0.125000 0.125000 0.125000 Lu\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Mn\n0.879275 0.362176 0.879275 S\n0.370725 0.370725 0.887824 S\n0.370725 0.370725 0.370725 S\n0.887824 0.370725 0.370725 S\n0.879275 0.879275 0.879275 S\n0.362176 0.879275 0.879275 S\n0.370725 0.887824 0.370725 S\n0.879275 0.879275 0.362176 S\n",
"nsites": 14,
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"elements": [
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"Mn",
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],
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"density": 5.445110340713788,
"density_atomic": 0.04305472700630733,
"volume": 325.1675477572779,
"volume_molar": 13.98717673698821,
"formula_full": "Lu4 Mn2 S8",
"formula_reduced": "Lu2MnS4",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:36:31.177000Z",
"spacegroup": 227
},
{
"id": "mp-776480",
"created_at": "2022-09-04T14:42:28.349920Z",
"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
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"density": 3.085610601595166,
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"volume": 374.2346613030491,
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"formula_full": "Li4 Mn2 V2 P4 O16 F4",
"formula_reduced": "Li2MnVP2(O4F)2",
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"updated_at": "2021-11-28T01:35:51.969000Z",
"spacegroup": 2
},
{
"id": "mp-777386",
"created_at": "2022-09-04T14:48:18.472240Z",
"structure_string": "V6 O8 F4\n1.0\n4.613922 -0.001125 0.000001\n-0.001125 4.613921 0.000000\n0.000001 0.000001 9.048057\nV O F\n6 8 4\ndirect\n0.999999 0.000000 0.022707 V\n0.000000 0.000000 0.333502 V\n0.000000 0.000000 0.643960 V\n0.500000 0.500000 0.144072 V\n0.500000 0.500000 0.833445 V\n0.500000 0.500000 0.522016 V\n0.203046 0.796954 0.172241 O\n0.203142 0.796858 0.494502 O\n0.296741 0.296741 0.994462 O\n0.297352 0.297352 0.672195 O\n0.703259 0.703259 0.994462 O\n0.702648 0.702648 0.672195 O\n0.796954 0.203046 0.172241 O\n0.796858 0.203142 0.494502 O\n0.192476 0.807524 0.833448 F\n0.307396 0.307397 0.333300 F\n0.692604 0.692603 0.333300 F\n0.807524 0.192476 0.833449 F\n",
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"formula_full": "V6 O8 F4",
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{
"id": "mp-766145",
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"formula_full": "Na10 W13 O39",
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"updated_at": "2021-11-28T01:34:47.316000Z",
"spacegroup": 2
},
{
"id": "mp-1100623",
"created_at": "2022-09-04T14:45:33.493777Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.437969 4.921601 0.000000\n-1.437969 4.921601 0.000000\n0.000000 3.089749 20.503541\nLi Mn Co O\n9 2 5 16\ndirect\n0.247931 0.247931 0.069630 Li\n0.758223 0.758223 0.183293 Li\n0.258539 0.258539 0.313227 Li\n0.747811 0.747811 0.433025 Li\n0.253700 0.253700 0.563203 Li\n0.752392 0.752392 0.682519 Li\n0.248563 0.248563 0.816374 Li\n0.742240 0.742240 0.939844 Li\n0.498298 0.498298 0.123668 Li\n0.993373 0.993373 0.006341 Mn\n0.000572 0.000572 0.750057 Mn\n0.013173 0.013173 0.239807 Co\n0.499049 0.499049 0.373078 Co\n0.000806 0.000806 0.498149 Co\n0.502824 0.502824 0.621962 Co\n0.492246 0.492246 0.878614 Co\n0.385942 0.385942 0.972261 O\n0.883340 0.883340 0.085899 O\n0.393864 0.393864 0.222636 O\n0.881584 0.881584 0.345373 O\n0.392115 0.392115 0.469308 O\n0.882241 0.882241 0.594264 O\n0.389438 0.389438 0.719398 O\n0.876081 0.876081 0.849955 O\n0.125406 0.125406 0.162529 O\n0.606390 0.606390 0.279971 O\n0.118868 0.118868 0.402920 O\n0.609093 0.609093 0.528164 O\n0.122298 0.122298 0.651735 O\n0.610142 0.610142 0.783125 O\n0.105385 0.105385 0.911287 O\n0.608073 0.608073 0.028386 O\n",
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"elements": [
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],
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"density": 4.13688532646032,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:36:55.541000Z",
"spacegroup": 8
},
{
"id": "mp-1227588",
"created_at": "2022-09-04T14:40:18.818035Z",
"structure_string": "Ca4 Mn3 Sb1 O12\n1.0\n-5.409822 -0.002981 0.068768\n-0.071325 0.006365 -5.502948\n-0.003978 -7.713707 0.009192\nCa Mn Sb O\n4 3 1 12\ndirect\n0.992907 0.958521 0.733149 Ca\n0.007095 0.041466 0.266851 Ca\n0.511375 0.449258 0.733936 Ca\n0.488617 0.550748 0.266063 Ca\n0.500009 0.000006 0.500005 Mn\n0.499997 0.000004 0.999999 Mn\n0.000005 0.500002 0.499998 Mn\n0.000003 0.500012 0.000000 Sb\n0.711358 0.710203 0.538537 O\n0.301592 0.296768 0.046996 O\n0.288639 0.289791 0.461464 O\n0.698404 0.703229 0.953003 O\n0.084876 0.523341 0.748457 O\n0.915118 0.476649 0.251541 O\n0.790793 0.212071 0.538433 O\n0.202185 0.799139 0.047329 O\n0.209207 0.787926 0.461570 O\n0.797819 0.200863 0.952668 O\n0.420459 0.023086 0.751985 O\n0.579542 0.976915 0.248016 O\n",
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"elements": [
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],
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"density_atomic": 0.087079844870801,
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"formula_full": "Ca4 Mn3 Sb1 O12",
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},
{
"id": "mp-1213650",
"created_at": "2022-09-04T14:43:20.130232Z",
"structure_string": "Cs2 Er2 Mn2 Se6\n1.0\n2.113223 -8.093012 0.000000\n2.113223 8.093012 0.000000\n0.000000 0.000000 11.011240\nCs Er Mn Se\n2 2 2 6\ndirect\n0.257288 0.742712 0.250000 Cs\n0.742712 0.257288 0.750000 Cs\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.537205 0.462795 0.250000 Mn\n0.462795 0.537205 0.750000 Mn\n0.614930 0.385070 0.055134 Se\n0.385070 0.614930 0.944866 Se\n0.385070 0.614930 0.555134 Se\n0.614930 0.385070 0.444866 Se\n0.945839 0.054161 0.250000 Se\n0.054161 0.945839 0.750000 Se\n",
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],
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"formula_full": "Cs2 Er2 Mn2 Se6",
"formula_reduced": "CsErMnSe3",
"formula_anonymous": "ABCD3",
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"updated_at": "2021-11-28T01:36:16.293000Z",
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}
]
}