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{
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{
"id": "mp-10102",
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"structure_string": "K1 Ag1 C2\n1.0\n4.336709 0.000000 0.000000\n0.000000 4.336709 0.000000\n0.000000 0.000000 5.343550\nK Ag C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.616907 C\n0.000000 0.000000 0.383093 C\n",
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{
"id": "mp-1179860",
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{
"id": "mp-1182834",
"created_at": "2022-09-04T14:47:10.563582Z",
"structure_string": "Cd4 Ni2 Cl12 O24\n1.0\n0.000000 9.968369 13.973034\n3.787930 0.000000 13.973034\n3.787930 9.968369 0.000000\nCd Ni Cl O\n4 2 12 24\ndirect\n0.450382 0.056259 0.530745 Cd\n0.962614 0.530745 0.056259 Cd\n0.193741 0.799618 0.287386 Cd\n0.719255 0.287386 0.799618 Cd\n0.968341 0.531659 0.531659 Ni\n0.718341 0.281659 0.281659 Ni\n0.110377 0.281855 0.805135 Cl\n0.802633 0.805135 0.281855 Cl\n0.968145 0.139623 0.447367 Cl\n0.444865 0.447367 0.139623 Cl\n0.608328 0.794905 0.284090 Cl\n0.312677 0.284090 0.794905 Cl\n0.455095 0.641672 0.937323 Cl\n0.965910 0.937323 0.641672 Cl\n0.312030 0.325233 0.404450 Cl\n0.958287 0.404450 0.325233 Cl\n0.924767 0.937970 0.291713 Cl\n0.845550 0.291713 0.937970 Cl\n0.479445 0.837746 0.680401 O\n0.002409 0.680401 0.837746 O\n0.412254 0.770555 0.247591 O\n0.569599 0.247591 0.770555 O\n0.112939 0.500785 0.467741 O\n0.918534 0.467741 0.500785 O\n0.749215 0.137061 0.331466 O\n0.782259 0.331466 0.137061 O\n0.352318 0.125291 0.201049 O\n0.321342 0.201049 0.125291 O\n0.124709 0.897682 0.928658 O\n0.048951 0.928658 0.897682 O\n0.816027 0.620788 0.827766 O\n0.735420 0.827766 0.620788 O\n0.629212 0.433973 0.514580 O\n0.422234 0.514580 0.433973 O\n0.446023 0.882694 0.815670 O\n0.855613 0.815670 0.882694 O\n0.367306 0.803977 0.394387 O\n0.434330 0.394387 0.803977 O\n0.650378 0.732304 0.955556 O\n0.661761 0.955556 0.732304 O\n0.517696 0.599622 0.588239 O\n0.294444 0.588239 0.599622 O\n",
"nsites": 42,
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"elements": [
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"density": 2.166025338088186,
"density_atomic": 0.039801783059730894,
"volume": 1055.2291071224176,
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"formula_full": "Cd4 Ni2 Cl12 O24",
"formula_reduced": "Cd2Ni(ClO2)6",
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"energy": -168.76007843,
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"updated_at": "2021-11-28T01:37:59.252000Z",
"spacegroup": 43
},
{
"id": "mp-865240",
"created_at": "2022-09-04T14:46:35.142894Z",
"structure_string": "Lu2 Mg1 In1\n1.0\n0.000000 3.690142 3.690142\n3.690142 0.000000 3.690142\n3.690142 3.690142 0.000000\nLu Mg In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
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"elements": [
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"density": 8.080706735851782,
"density_atomic": 0.03980162101382581,
"volume": 100.49841936363667,
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"formula_full": "Lu2 Mg1 In1",
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"formula_anonymous": "ABC2",
"energy": -14.44364878,
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"updated_at": "2021-11-28T01:37:37.503000Z",
"spacegroup": 225
},
{
"id": "mp-1021571",
"created_at": "2022-09-04T14:44:25.903291Z",
"structure_string": "Sr2 Mg12 Ti2\n1.0\n5.224641 0.000000 0.000000\n0.000000 6.713845 0.000000\n0.000000 0.000000 11.460217\nSr Mg Ti\n2 12 2\ndirect\n0.500000 0.500000 0.160283 Sr\n0.500000 0.000000 0.660283 Sr\n0.000000 0.232811 0.080259 Mg\n0.000000 0.767189 0.080259 Mg\n0.000000 0.500000 0.839748 Mg\n0.500000 0.230193 0.911735 Mg\n0.500000 0.769807 0.911735 Mg\n0.500000 0.500000 0.665785 Mg\n0.000000 0.732811 0.580259 Mg\n0.000000 0.267189 0.580259 Mg\n0.000000 0.000000 0.339748 Mg\n0.500000 0.730193 0.411735 Mg\n0.500000 0.269807 0.411735 Mg\n0.500000 0.000000 0.165785 Mg\n0.000000 0.500000 0.350196 Ti\n0.000000 0.000000 0.850196 Ti\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Mg-Sr-Ti",
"density": 2.3240981478802047,
"density_atomic": 0.03980149423298734,
"volume": 401.9949579365102,
"volume_molar": 15.130438884399648,
"formula_full": "Sr2 Mg12 Ti2",
"formula_reduced": "SrMg6Ti",
"formula_anonymous": "ABC6",
"energy": -35.17700709,
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"updated_at": "2021-11-28T01:36:35.634000Z",
"spacegroup": 38
},
{
"id": "mp-1079967",
"created_at": "2022-09-04T14:43:16.807185Z",
"structure_string": "Ba2 Sb4 Pd4\n1.0\n4.806433 0.000000 0.000000\n0.000000 4.806433 0.000000\n0.000000 0.000000 10.875671\nBa Sb Pd\n2 4 4\ndirect\n0.000000 0.500000 0.244079 Ba\n0.500000 0.000000 0.755921 Ba\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.875826 Sb\n0.500000 0.000000 0.124174 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.622680 Pd\n0.500000 0.000000 0.377320 Pd\n",
"nsites": 10,
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"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Ba-Pd-Sb",
"density": 7.847562542391716,
"density_atomic": 0.0398013820999265,
"volume": 251.24755655202404,
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"formula_full": "Ba2 Sb4 Pd4",
"formula_reduced": "Ba(SbPd)2",
"formula_anonymous": "AB2C2",
"energy": -49.87580796,
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"updated_at": "2021-11-28T01:36:08.084000Z",
"spacegroup": 129
},
{
"id": "mp-20422",
"created_at": "2022-09-04T14:41:59.304389Z",
"structure_string": "K2 Mn2 P2\n1.0\n3.793005 0.000000 0.000000\n0.000000 3.793005 0.000000\n0.000000 0.000000 10.478349\nK Mn P\n2 2 2\ndirect\n0.000000 0.500000 0.302788 K\n0.500000 0.000000 0.697212 K\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.877677 P\n0.500000 0.000000 0.122323 P\n",
"nsites": 6,
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"elements": [
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"Mn",
"P"
],
"chemical_system": "K-Mn-P",
"density": 2.7540037693834223,
"density_atomic": 0.039800777928769314,
"volume": 150.75082227634053,
"volume_molar": 15.130711190564437,
"formula_full": "K2 Mn2 P2",
"formula_reduced": "KMnP",
"formula_anonymous": "ABC",
"energy": -33.92268526,
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"spacegroup": 129
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{
"id": "mp-567430",
"created_at": "2022-09-04T14:47:23.912585Z",
"structure_string": "Tl6 Co6 Cl18\n1.0\n6.077448 -10.526449 0.000000\n6.077448 10.526449 0.000000\n0.000000 0.000000 5.891226\nTl Co Cl\n6 6 18\ndirect\n0.000000 0.666600 0.250629 Tl\n0.333400 0.000000 0.750629 Tl\n0.666600 0.666600 0.750629 Tl\n0.333400 0.333400 0.250629 Tl\n0.666600 0.000000 0.250629 Tl\n0.000000 0.333400 0.750629 Tl\n0.666667 0.333333 0.535630 Co\n0.333333 0.666667 0.035630 Co\n0.666667 0.333333 0.035630 Co\n0.000000 0.000000 0.463656 Co\n0.000000 0.000000 0.963656 Co\n0.333333 0.666667 0.535630 Co\n0.158456 0.000000 0.211498 Cl\n0.174985 0.666844 0.787434 Cl\n0.825015 0.491859 0.787434 Cl\n0.508141 0.174985 0.287434 Cl\n0.333156 0.508141 0.787434 Cl\n0.491859 0.825015 0.787434 Cl\n0.508141 0.333156 0.787434 Cl\n0.491859 0.666844 0.287434 Cl\n0.158456 0.158456 0.711498 Cl\n0.174985 0.508141 0.287434 Cl\n0.333156 0.825015 0.287434 Cl\n0.000000 0.841544 0.711498 Cl\n0.841544 0.841544 0.211498 Cl\n0.666844 0.174985 0.787434 Cl\n0.000000 0.158456 0.211498 Cl\n0.841544 0.000000 0.711498 Cl\n0.666844 0.491859 0.287434 Cl\n0.825015 0.333156 0.287434 Cl\n",
"nsites": 30,
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"elements": [
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"volume": 753.7699529695777,
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"formula_full": "Tl6 Co6 Cl18",
"formula_reduced": "TlCoCl3",
"formula_anonymous": "ABC3",
"energy": -120.29210726,
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"updated_at": "2021-11-28T01:38:07.648000Z",
"spacegroup": 185
},
{
"id": "mp-1026612",
"created_at": "2022-09-04T14:48:07.830463Z",
"structure_string": "Rb1 Mg14 Sb1\n1.0\n6.607256 -0.009019 0.000000\n-3.311439 5.735580 0.000000\n0.000000 0.000000 10.616582\nRb Mg Sb\n1 14 1\ndirect\n0.168729 0.334364 0.125000 Rb\n0.166850 0.333425 0.625000 Mg\n0.163512 0.831756 0.625000 Mg\n0.665075 0.325083 0.125000 Mg\n0.668310 0.336973 0.625000 Mg\n0.665075 0.839992 0.125000 Mg\n0.668310 0.831336 0.625000 Mg\n0.339137 0.160492 0.390412 Mg\n0.339137 0.160492 0.859588 Mg\n0.339137 0.678645 0.390412 Mg\n0.339137 0.678645 0.859588 Mg\n0.819088 0.159544 0.392101 Mg\n0.819088 0.159544 0.857899 Mg\n0.829947 0.664974 0.371878 Mg\n0.829947 0.664974 0.878122 Mg\n0.179522 0.839761 0.125000 Sb\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
"chemical_system": "Mg-Rb-Sb",
"density": 2.261469216514298,
"density_atomic": 0.039799643983117125,
"volume": 402.01364632274465,
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"formula_full": "Rb1 Mg14 Sb1",
"formula_reduced": "RbMg14Sb",
"formula_anonymous": "ABC14",
"energy": -26.5858056,
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"updated_at": "2021-11-28T01:38:28.508000Z",
"spacegroup": 38
},
{
"id": "mp-1213201",
"created_at": "2022-09-04T14:42:58.846807Z",
"structure_string": "Er10 Sb2 Pt4\n1.0\n-3.840046 3.840046 6.815747\n3.840046 -3.840046 6.815747\n3.840046 3.840046 -6.815747\nEr Sb Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.798388 0.298388 0.820494 Er\n0.201612 0.701612 0.179506 Er\n0.477893 0.977893 0.179506 Er\n0.298388 0.477893 0.500000 Er\n0.022107 0.201612 0.500000 Er\n0.522107 0.022107 0.820494 Er\n0.701612 0.522107 0.500000 Er\n0.977893 0.798388 0.500000 Er\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.135348 0.635348 0.770696 Pt\n0.864652 0.364652 0.229304 Pt\n0.635348 0.864652 0.500000 Pt\n0.364652 0.135348 0.500000 Pt\n",
"nsites": 16,
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"density": 11.137674432275567,
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"volume": 402.01874737888915,
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"formula_full": "Er10 Sb2 Pt4",
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"updated_at": "2021-11-28T01:36:00.262000Z",
"spacegroup": 140
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{
"id": "mp-1212924",
"created_at": "2022-09-04T14:44:18.656863Z",
"structure_string": "Er16 Cd4 Ni4\n1.0\n0.000000 6.705680 6.705680\n6.705680 0.000000 6.705680\n6.705680 6.705680 0.000000\nEr Cd Ni\n16 4 4\ndirect\n0.349371 0.349371 0.349371 Er\n0.349371 0.349371 0.951888 Er\n0.349371 0.951888 0.349371 Er\n0.951888 0.349371 0.349371 Er\n0.810419 0.189581 0.189581 Er\n0.189581 0.810419 0.810419 Er\n0.189581 0.810419 0.189581 Er\n0.810419 0.189581 0.810419 Er\n0.189581 0.189581 0.810419 Er\n0.810419 0.810419 0.189581 Er\n0.937029 0.562971 0.562971 Er\n0.562971 0.937029 0.937029 Er\n0.562971 0.937029 0.562971 Er\n0.937029 0.562971 0.937029 Er\n0.562971 0.562971 0.937029 Er\n0.937029 0.937029 0.562971 Er\n0.581757 0.581757 0.581757 Cd\n0.581757 0.581757 0.254728 Cd\n0.581757 0.254728 0.581757 Cd\n0.254728 0.581757 0.581757 Cd\n0.142473 0.142473 0.142473 Ni\n0.142473 0.142473 0.572581 Ni\n0.142473 0.572581 0.142473 Ni\n0.572581 0.142473 0.142473 Ni\n",
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{
"id": "mp-1186441",
"created_at": "2022-09-04T14:43:05.246215Z",
"structure_string": "Pm2 Al1 Zn1\n1.0\n0.000000 3.690312 3.690312\n3.690312 0.000000 3.690312\n3.690312 3.690312 0.000000\nPm Al Zn\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Pm\n0.250000 0.250000 0.250000 Pm\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pm",
"Al",
"Zn"
],
"chemical_system": "Al-Pm-Zn",
"density": 6.317379744204693,
"density_atomic": 0.039796120695252686,
"volume": 100.51230949445691,
"volume_molar": 15.1324818972076,
"formula_full": "Pm2 Al1 Zn1",
"formula_reduced": "Pm2AlZn",
"formula_anonymous": "ABC2",
"energy": -15.89102451,
"energy_per_atom": -3.9727561275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.89102451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.492000Z",
"spacegroup": 225
}
]
}