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{
"id": "mp-1373532",
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"structure_string": "Ca4 Sn4 F20\n1.0\n10.791279 0.000000 0.000000\n0.000000 5.865833 0.000000\n0.000000 2.835644 7.724264\nCa Sn F\n4 4 20\ndirect\n0.016689 0.526230 0.747060 Ca\n0.516689 0.473770 0.752940 Ca\n0.983311 0.473770 0.252940 Ca\n0.483311 0.526230 0.247060 Ca\n0.753709 0.102918 0.600685 Sn\n0.253709 0.897082 0.899315 Sn\n0.246291 0.897082 0.399315 Sn\n0.746291 0.102918 0.100685 Sn\n0.890174 0.400656 0.555001 F\n0.390174 0.599344 0.944999 F\n0.109826 0.599344 0.444999 F\n0.609826 0.400656 0.055001 F\n0.604175 0.369511 0.499981 F\n0.104175 0.630489 0.000019 F\n0.395825 0.630489 0.500019 F\n0.895825 0.369511 0.999981 F\n0.404619 0.136540 0.806264 F\n0.904619 0.863460 0.693736 F\n0.595381 0.863460 0.193736 F\n0.095381 0.136540 0.306264 F\n0.130003 0.190866 0.855334 F\n0.630003 0.809134 0.644666 F\n0.869997 0.809134 0.144666 F\n0.369997 0.190866 0.355334 F\n0.697378 0.160877 0.835340 F\n0.197378 0.839123 0.664660 F\n0.302622 0.839123 0.164660 F\n0.802622 0.160877 0.335340 F\n",
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{
"id": "mp-642996",
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"structure_string": "Li8 H12 Os2\n1.0\n4.154364 -4.138220 0.000000\n4.154364 4.138220 0.000000\n0.032224 0.000000 5.863665\nLi H Os\n8 12 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.841679 0.658321 0.250000 Li\n0.250000 0.841679 0.658321 Li\n0.658321 0.250000 0.841679 Li\n0.750000 0.158321 0.341679 Li\n0.341679 0.750000 0.158321 Li\n0.158321 0.341679 0.750000 Li\n0.212125 0.541989 0.450573 H\n0.450573 0.212125 0.541989 H\n0.541989 0.450573 0.212125 H\n0.950573 0.041989 0.712125 H\n0.712125 0.950573 0.041989 H\n0.041989 0.712125 0.950573 H\n0.787875 0.458011 0.549427 H\n0.549427 0.787875 0.458011 H\n0.458011 0.549427 0.787875 H\n0.049427 0.958011 0.287875 H\n0.287875 0.049427 0.958011 H\n0.958011 0.287875 0.049427 H\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Os\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li8 H12 Os2",
"formula_reduced": "Li4H6Os",
"formula_anonymous": "AB4C6",
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"updated_at": "2021-11-28T01:37:28.587000Z",
"spacegroup": 167
},
{
"id": "mp-867775",
"created_at": "2022-09-04T14:46:13.427224Z",
"structure_string": "Al2 Ni1 Ru1\n1.0\n0.000000 2.942245 2.942245\n2.942245 0.000000 2.942245\n2.942245 2.942245 0.000000\nAl Ni Ru\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ru\n",
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"volume": 50.94088622067072,
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"formula_full": "Al2 Ni1 Ru1",
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},
{
"id": "mp-1020621",
"created_at": "2022-09-04T14:46:13.074131Z",
"structure_string": "Rb4 Be8 B12 O28\n1.0\n4.434807 0.000000 0.000000\n0.000000 7.760571 0.000000\n0.000000 0.000000 17.932228\nRb Be B O\n4 8 12 28\ndirect\n0.947913 0.500000 0.357654 Rb\n0.447913 0.000000 0.642346 Rb\n0.925277 0.000000 0.149674 Rb\n0.425277 0.500000 0.850326 Rb\n0.431086 0.187049 0.459534 Be\n0.431086 0.812951 0.459534 Be\n0.931086 0.312951 0.540466 Be\n0.931086 0.687049 0.540466 Be\n0.357979 0.324471 0.036910 Be\n0.357979 0.675529 0.036910 Be\n0.857979 0.175529 0.963090 Be\n0.857979 0.824471 0.963090 Be\n0.932713 0.000000 0.481120 B\n0.432713 0.500000 0.518880 B\n0.861533 0.500000 0.008640 B\n0.361533 0.000000 0.991360 B\n0.517942 0.158069 0.317699 B\n0.517942 0.841931 0.317699 B\n0.017942 0.341931 0.682301 B\n0.017942 0.658069 0.682301 B\n0.426366 0.335580 0.193659 B\n0.426366 0.664420 0.193659 B\n0.926366 0.164420 0.806341 B\n0.926366 0.835580 0.806341 B\n0.244171 0.000000 0.473783 O\n0.744171 0.500000 0.526217 O\n0.781666 0.156224 0.487915 O\n0.781666 0.843776 0.487915 O\n0.281666 0.343776 0.512085 O\n0.281666 0.656224 0.512085 O\n0.172607 0.500000 0.010250 O\n0.672607 0.000000 0.989750 O\n0.207731 0.154804 0.993781 O\n0.207731 0.845196 0.993781 O\n0.707731 0.345196 0.006219 O\n0.707731 0.654804 0.006219 O\n0.421217 0.256094 0.374280 O\n0.421217 0.743906 0.374280 O\n0.921217 0.243906 0.625720 O\n0.921217 0.756094 0.625720 O\n0.660199 0.000000 0.332100 O\n0.160199 0.500000 0.667900 O\n0.489530 0.197979 0.242073 O\n0.489530 0.802021 0.242073 O\n0.989530 0.302021 0.757927 O\n0.989530 0.697979 0.757927 O\n0.457778 0.500000 0.225199 O\n0.957778 0.000000 0.774801 O\n0.350243 0.295752 0.124063 O\n0.350243 0.704248 0.124063 O\n0.850243 0.204248 0.875937 O\n0.850243 0.795752 0.875937 O\n",
"nsites": 52,
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"elements": [
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],
"chemical_system": "B-Be-O-Rb",
"density": 2.6682080353859132,
"density_atomic": 0.08425597152442853,
"volume": 617.1669385465874,
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"formula_full": "Rb4 Be8 B12 O28",
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"formula_anonymous": "AB2C3D7",
"energy": -402.85473011,
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},
{
"id": "mp-1223103",
"created_at": "2022-09-04T14:46:14.512147Z",
"structure_string": "La5 S8\n1.0\n0.000000 6.065682 6.065682\n6.065682 0.000000 6.065682\n6.065682 6.065682 0.000000\nLa S\n5 8\ndirect\n0.366616 0.877795 0.877795 La\n0.877795 0.366616 0.877795 La\n0.877795 0.877795 0.366616 La\n0.877795 0.877795 0.877795 La\n0.500000 0.500000 0.500000 La\n0.100404 0.633199 0.633199 S\n0.633199 0.100404 0.633199 S\n0.633199 0.633199 0.100404 S\n0.633199 0.633199 0.633199 S\n0.669764 0.110079 0.110079 S\n0.110079 0.669764 0.110079 S\n0.110079 0.110079 0.669764 S\n0.110079 0.110079 0.110079 S\n",
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"elements": [
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],
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"density": 3.538199582879737,
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"formula_full": "La5 S8",
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"energy": -86.15026653,
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{
"id": "mp-760121",
"created_at": "2022-09-04T14:46:13.719210Z",
"structure_string": "Bi12 Rh12 O41\n1.0\n-3.656966 5.180996 10.977630\n3.656966 -5.180996 10.977630\n3.656966 5.180996 -10.977630\nBi Rh O\n12 12 41\ndirect\n0.429297 0.421788 0.007509 Bi\n0.416992 0.415595 0.502822 Bi\n0.416992 0.914170 0.001397 Bi\n0.911866 0.916857 0.995009 Bi\n0.751441 0.748205 0.003236 Bi\n0.585722 0.578212 0.007509 Bi\n0.740384 0.257221 0.997605 Bi\n0.087227 0.085830 0.502822 Bi\n0.740384 0.742779 0.483163 Bi\n0.087227 0.584405 0.001397 Bi\n0.078152 0.083143 0.995009 Bi\n0.255031 0.251795 0.003236 Bi\n0.415214 0.916074 0.499140 Rh\n0.583589 0.081559 0.999116 Rh\n0.583589 0.584473 0.502030 Rh\n0.583065 0.083926 0.499140 Rh\n0.750164 0.249619 0.500545 Rh\n0.918180 0.417002 0.501178 Rh\n0.917556 0.918441 0.502030 Rh\n0.917556 0.415527 0.999116 Rh\n0.084177 0.582998 0.501178 Rh\n0.250926 0.750381 0.500545 Rh\n0.248090 0.250257 0.498347 Rh\n0.248090 0.749743 0.997833 Rh\n0.307162 0.719188 0.164472 O\n0.307162 0.142690 0.587975 O\n0.249322 0.833506 0.415816 O\n0.389716 0.972308 0.833741 O\n0.289364 0.165568 0.123796 O\n0.526486 0.109090 0.831576 O\n0.389716 0.555975 0.417408 O\n0.526486 0.694910 0.417397 O\n0.500554 0.334303 0.166252 O\n0.331302 0.500000 0.831302 O\n0.666937 0.833154 0.833783 O\n0.546660 0.657961 0.888699 O\n0.777774 0.613801 0.582737 O\n0.445285 0.857310 0.164472 O\n0.639228 0.472028 0.583765 O\n0.445285 0.280812 0.587975 O\n0.777774 0.195037 0.163972 O\n0.639228 0.055463 0.167200 O\n0.582310 0.166494 0.415816 O\n0.916552 0.333010 0.583541 O\n0.584789 0.000000 0.584789 O\n0.055206 0.638718 0.833285 O\n0.861433 0.027692 0.417408 O\n0.861433 0.444025 0.833741 O\n0.055206 0.221922 0.416488 O\n0.722487 0.305090 0.831576 O\n0.722487 0.890910 0.417397 O\n0.958228 0.834432 0.123796 O\n0.831949 0.665697 0.166252 O\n0.000629 0.166846 0.833783 O\n0.849541 0.000000 0.849541 O\n0.230738 0.342039 0.888699 O\n0.968935 0.804963 0.582737 O\n0.111737 0.527972 0.167200 O\n0.968935 0.386199 0.163972 O\n0.111737 0.944537 0.583765 O\n0.919373 0.500000 0.419373 O\n0.250531 0.666990 0.583541 O\n0.194567 0.361282 0.416488 O\n0.194567 0.778078 0.833285 O\n0.165243 0.000000 0.165243 O\n",
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"volume": 831.9606005359853,
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"formula_full": "Bi12 Rh12 O41",
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{
"id": "mp-1077157",
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"structure_string": "Ir2 C4\n1.0\n-2.281422 2.281422 2.626063\n2.281422 -2.281422 2.626063\n2.281422 2.281422 -2.626063\nIr C\n2 4\ndirect\n0.750000 0.750000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n0.112803 0.612803 0.725607 C\n0.887197 0.387197 0.274393 C\n0.612803 0.887197 0.500000 C\n0.387197 0.112803 0.500000 C\n",
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{
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"structure_string": "Li2 Ca2 Al2 F12\n1.0\n2.541589 -4.402162 0.000000\n2.541589 4.402162 0.000000\n0.000000 0.000000 9.749555\nLi Ca Al F\n2 2 2 12\ndirect\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.375818 0.031324 0.143129 F\n0.624182 0.655506 0.643129 F\n0.344494 0.968676 0.643129 F\n0.031324 0.375818 0.643129 F\n0.968676 0.624182 0.356871 F\n0.968676 0.344494 0.143129 F\n0.655506 0.624182 0.143129 F\n0.655506 0.031324 0.356871 F\n0.031324 0.655506 0.856871 F\n0.375818 0.344494 0.356871 F\n0.624182 0.968676 0.856871 F\n0.344494 0.375818 0.856871 F\n",
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{
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"structure_string": "Th2 Si2 Rh2\n1.0\n4.059759 0.000000 0.000000\n0.000000 3.988572 0.000000\n2.029880 1.994286 7.729204\nTh Si Rh\n2 2 2\ndirect\n0.747432 0.247432 0.505135 Th\n0.002568 0.002568 0.994865 Th\n0.335262 0.835262 0.329476 Si\n0.414738 0.414738 0.170524 Si\n0.182791 0.682791 0.634418 Rh\n0.567209 0.567209 0.865582 Rh\n",
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{
"id": "mp-1208870",
"created_at": "2022-09-04T14:46:15.382026Z",
"structure_string": "Sm16 Mg4 Pt4\n1.0\n0.000000 7.057268 7.057268\n7.057268 0.000000 7.057268\n7.057268 7.057268 0.000000\nSm Mg Pt\n16 4 4\ndirect\n0.597894 0.597894 0.597894 Sm\n0.597894 0.597894 0.206319 Sm\n0.597894 0.206319 0.597894 Sm\n0.206319 0.597894 0.597894 Sm\n0.060745 0.439255 0.439255 Sm\n0.439255 0.060745 0.060745 Sm\n0.439255 0.060745 0.439255 Sm\n0.060745 0.439255 0.060745 Sm\n0.439255 0.439255 0.060745 Sm\n0.060745 0.060745 0.439255 Sm\n0.184293 0.815707 0.815707 Sm\n0.815707 0.184293 0.184293 Sm\n0.815707 0.184293 0.815707 Sm\n0.184293 0.815707 0.184293 Sm\n0.815707 0.815707 0.184293 Sm\n0.184293 0.184293 0.815707 Sm\n0.829945 0.829945 0.829945 Mg\n0.829945 0.829945 0.510165 Mg\n0.829945 0.510165 0.829945 Mg\n0.510165 0.829945 0.829945 Mg\n0.392212 0.392212 0.392212 Pt\n0.392212 0.392212 0.823364 Pt\n0.392212 0.823364 0.392212 Pt\n0.823364 0.392212 0.392212 Pt\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Mg",
"Pt"
],
"chemical_system": "Mg-Pt-Sm",
"density": 7.755717016637811,
"density_atomic": 0.034140620946672764,
"volume": 702.9749118356021,
"volume_molar": 17.639224457594107,
"formula_full": "Sm16 Mg4 Pt4",
"formula_reduced": "Sm4MgPt",
"formula_anonymous": "ABC4",
"energy": -116.17607929000002,
"energy_per_atom": -4.840669970416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.17607929000002,
"band_gap": 0.0384999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2549825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.767000Z",
"spacegroup": 216
},
{
"id": "mp-1187500",
"created_at": "2022-09-04T14:46:14.369551Z",
"structure_string": "Tl3 Cl1\n1.0\n5.013680 0.000000 0.000000\n0.000000 5.013680 0.000000\n0.000000 0.000000 5.013680\nTl Cl\n3 1\ndirect\n0.000000 0.500000 0.500000 Tl\n0.500000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"Cl"
],
"chemical_system": "Cl-Tl",
"density": 8.545906739554912,
"density_atomic": 0.031738774726549894,
"volume": 126.02880969610803,
"volume_molar": 18.974080795130384,
"formula_full": "Tl3 Cl1",
"formula_reduced": "Tl3Cl",
"formula_anonymous": "AB3",
"energy": -10.814420360000002,
"energy_per_atom": -2.7036050900000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.20042036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032129,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.660000Z",
"spacegroup": 221
},
{
"id": "mp-1067",
"created_at": "2022-09-04T14:46:15.670546Z",
"structure_string": "Li2 Al2\n1.0\n0.000000 3.178221 3.178221\n3.178221 0.000000 3.178221\n3.178221 3.178221 0.000000\nLi Al\n2 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Al\n0.750000 0.750000 0.750000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Al"
],
"chemical_system": "Al-Li",
"density": 1.7546284386400284,
"density_atomic": 0.062298518204889713,
"volume": 64.20698461630579,
"volume_molar": 9.666587478363702,
"formula_full": "Li2 Al2",
"formula_reduced": "LiAl",
"formula_anonymous": "AB",
"energy": -12.0195507,
"energy_per_atom": -3.004887675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.0195507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.232000Z",
"spacegroup": 227
}
]
}