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{
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"results": [
{
"id": "mp-1021308",
"created_at": "2022-09-04T14:41:32.470347Z",
"structure_string": "Cs2 Li2 Mg12\n1.0\n5.551338 0.000000 0.000000\n0.000000 6.591493 0.000000\n0.000000 0.000000 12.397620\nCs Li Mg\n2 2 12\ndirect\n0.500000 0.500000 0.170354 Cs\n0.500000 0.000000 0.670354 Cs\n0.500000 0.000000 0.166964 Li\n0.500000 0.500000 0.666964 Li\n0.500000 0.252185 0.418548 Mg\n0.500000 0.747815 0.418548 Mg\n0.000000 0.769647 0.073268 Mg\n0.000000 0.230353 0.073268 Mg\n0.000000 0.000000 0.331322 Mg\n0.000000 0.500000 0.347725 Mg\n0.500000 0.752185 0.918548 Mg\n0.500000 0.247815 0.918548 Mg\n0.000000 0.269647 0.573268 Mg\n0.000000 0.730353 0.573268 Mg\n0.000000 0.500000 0.831322 Mg\n0.000000 0.000000 0.847725 Mg\n",
"nsites": 16,
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"elements": [
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"Li",
"Mg"
],
"chemical_system": "Cs-Li-Mg",
"density": 2.0913838494001933,
"density_atomic": 0.03526957253876768,
"volume": 453.6488210174106,
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"formula_full": "Cs2 Li2 Mg12",
"formula_reduced": "CsLiMg6",
"formula_anonymous": "ABC6",
"energy": -20.33203188,
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"updated_at": "2021-11-28T01:35:21.880000Z",
"spacegroup": 38
},
{
"id": "mp-1186084",
"created_at": "2022-09-04T14:46:03.121846Z",
"structure_string": "Na3 Yb1\n1.0\n5.372531 0.000000 0.000000\n0.000000 5.372531 0.000000\n0.000000 0.000000 5.372531\nNa Yb\n3 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Yb\n",
"nsites": 4,
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"elements": [
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"Yb"
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"density": 2.591459206367536,
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"volume": 155.07321479794524,
"volume_molar": 23.34681819047353,
"formula_full": "Na3 Yb1",
"formula_reduced": "Na3Yb",
"formula_anonymous": "AB3",
"energy": -5.08126897,
"energy_per_atom": -1.2703172425,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.440000Z",
"spacegroup": 221
},
{
"id": "mp-1039136",
"created_at": "2022-09-04T14:46:07.116505Z",
"structure_string": "Mg3 Cd3\n1.0\n1.579682 -2.736090 0.000000\n1.579682 2.736090 0.000000\n0.000000 0.000000 15.519284\nMg Cd\n3 3\ndirect\n0.000000 0.000000 0.000034 Mg\n0.666667 0.333333 0.500701 Mg\n0.000000 0.000000 0.332498 Mg\n0.666667 0.333333 0.834611 Cd\n0.000000 0.000000 0.665621 Cd\n0.666667 0.333333 0.166534 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.076775640289714,
"density_atomic": 0.044724915186707015,
"volume": 134.1534125878745,
"volume_molar": 13.464845567308936,
"formula_full": "Mg3 Cd3",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -7.613249700000001,
"energy_per_atom": -1.26887495,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:17.380000Z",
"spacegroup": 156
},
{
"id": "mp-1403979",
"created_at": "2022-09-04T14:41:21.673481Z",
"structure_string": "Mg6 Si8\n1.0\n5.667701 0.000000 0.000000\n-2.156535 7.105090 0.000000\n-1.314640 -3.680536 6.480026\nMg Si\n6 8\ndirect\n0.782644 0.168588 0.313099 Mg\n0.344784 0.153256 0.110690 Mg\n0.880493 0.308922 0.699774 Mg\n0.836386 0.703290 0.352121 Mg\n0.746144 0.580370 0.961649 Mg\n0.187689 0.986133 0.842221 Mg\n0.425878 0.403103 0.720324 Si\n0.320553 0.719583 0.548889 Si\n0.399091 0.317836 0.408460 Si\n0.251269 0.586990 0.267431 Si\n0.235016 0.557284 0.939869 Si\n0.620916 0.896239 0.729121 Si\n0.073827 0.955752 0.519979 Si\n0.648830 0.916245 0.086141 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.357764678154613,
"density_atomic": 0.053650623420421276,
"volume": 260.9475735312913,
"volume_molar": 11.224735848470617,
"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -17.750198519999998,
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"total_magnetization": 1.71e-05,
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"updated_at": "2021-11-28T01:35:13.699000Z",
"spacegroup": 1
},
{
"id": "mp-1096304",
"created_at": "2022-09-04T14:44:29.537375Z",
"structure_string": "Cs1 Na2 Sb1\n1.0\n-7.034609 7.328591 10.296636\n7.034609 -7.328591 10.296636\n7.034609 7.328591 -10.296636\nCs Na Sb\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Cs\n0.000000 0.212213 0.212213 Na\n0.000000 0.787787 0.787787 Na\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"Na",
"Sb"
],
"chemical_system": "Cs-Na-Sb",
"density": 0.23511875290218875,
"density_atomic": 0.0018838407699599893,
"volume": 2123.32170732506,
"volume_molar": 319.67355500687586,
"formula_full": "Cs1 Na2 Sb1",
"formula_reduced": "CsNa2Sb",
"formula_anonymous": "ABC2",
"energy": -5.07048467,
"energy_per_atom": -1.2676211675,
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"band_gap": 9.999999999976694e-05,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.324000Z",
"spacegroup": 71
},
{
"id": "mp-1097401",
"created_at": "2022-09-04T14:43:57.937336Z",
"structure_string": "Mg2 Cd1 Pd1\n1.0\n-5.594104 5.907252 8.340220\n5.594104 -5.907252 8.340220\n5.594104 5.907252 -8.340220\nMg Cd Pd\n2 1 1\ndirect\n0.000000 0.222684 0.222684 Mg\n0.000000 0.777316 0.777316 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Cd",
"Pd"
],
"chemical_system": "Cd-Mg-Pd",
"density": 0.40283161995670325,
"density_atomic": 0.00362832732273127,
"volume": 1102.436369216256,
"volume_molar": 165.97567485909062,
"formula_full": "Mg2 Cd1 Pd1",
"formula_reduced": "Mg2CdPd",
"formula_anonymous": "ABC2",
"energy": -5.06383897,
"energy_per_atom": -1.2659597425,
"energy_above_hull": null,
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"energy_uncorrected": -5.06383897,
"band_gap": 0.3692000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.25e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.135000Z",
"spacegroup": 71
},
{
"id": "mp-1229298",
"created_at": "2022-09-04T14:44:23.864512Z",
"structure_string": "Ca12 Cd72\n1.0\n-7.935126 7.967523 8.037883\n7.935126 -7.967523 8.037883\n7.935126 7.967523 -8.037883\nCa Cd\n12 72\ndirect\n0.811672 0.515949 0.704277 Ca\n0.188328 0.484051 0.295723 Ca\n0.188328 0.892605 0.704277 Ca\n0.811672 0.107395 0.295723 Ca\n0.111968 0.302770 0.809199 Ca\n0.888032 0.697230 0.190801 Ca\n0.493571 0.302770 0.190801 Ca\n0.506429 0.697230 0.809199 Ca\n0.300369 0.189743 0.490112 Ca\n0.699631 0.810257 0.509888 Ca\n0.300369 0.810257 0.110626 Ca\n0.699631 0.189743 0.889374 Ca\n0.738776 0.643230 0.904454 Cd\n0.261224 0.356770 0.095546 Cd\n0.261224 0.165678 0.904454 Cd\n0.738776 0.834322 0.095546 Cd\n0.858422 0.092711 0.765712 Cd\n0.141578 0.907289 0.234288 Cd\n0.326999 0.092711 0.234288 Cd\n0.673001 0.907289 0.765712 Cd\n0.097009 0.241681 0.338690 Cd\n0.902991 0.758319 0.661310 Cd\n0.097009 0.758319 0.855328 Cd\n0.902991 0.241681 0.144672 Cd\n0.776869 0.453954 0.920080 Cd\n0.466126 0.546046 0.322916 Cd\n0.223131 0.143210 0.677084 Cd\n0.533874 0.856790 0.079920 Cd\n0.857215 0.081784 0.540004 Cd\n0.142785 0.682790 0.224569 Cd\n0.541779 0.317210 0.459996 Cd\n0.458221 0.918216 0.775431 Cd\n0.315575 0.459915 0.542325 Cd\n0.917590 0.773251 0.457675 Cd\n0.082410 0.540085 0.855661 Cd\n0.684425 0.226749 0.144339 Cd\n0.223131 0.546046 0.079920 Cd\n0.533874 0.453954 0.677084 Cd\n0.776869 0.856790 0.322916 Cd\n0.466126 0.143210 0.920080 Cd\n0.142785 0.918216 0.459996 Cd\n0.857215 0.317210 0.775431 Cd\n0.458221 0.682790 0.540004 Cd\n0.541779 0.081784 0.224569 Cd\n0.684425 0.540085 0.457675 Cd\n0.082410 0.226749 0.542325 Cd\n0.917590 0.459915 0.144339 Cd\n0.315575 0.773251 0.855661 Cd\n0.594636 0.250950 0.656313 Cd\n0.405364 0.749050 0.343687 Cd\n0.405364 0.061677 0.656313 Cd\n0.594636 0.938323 0.343687 Cd\n0.939805 0.343922 0.595883 Cd\n0.060195 0.656078 0.404117 Cd\n0.748039 0.343922 0.404117 Cd\n0.251961 0.656078 0.595883 Cd\n0.341764 0.403453 0.745217 Cd\n0.658236 0.596547 0.254783 Cd\n0.341764 0.596547 0.938311 Cd\n0.658236 0.403453 0.061689 Cd\n0.998282 0.674063 0.001216 Cd\n0.327153 0.325937 0.324219 Cd\n0.001718 0.002934 0.675781 Cd\n0.672847 0.997066 0.998784 Cd\n0.001718 0.325937 0.998784 Cd\n0.672847 0.674063 0.675781 Cd\n0.998282 0.997066 0.324219 Cd\n0.327153 0.002934 0.001216 Cd\n0.500000 0.315586 0.815586 Cd\n0.500000 0.684414 0.184414 Cd\n0.688941 0.188941 0.500000 Cd\n0.311059 0.811059 0.500000 Cd\n0.183728 0.500000 0.683728 Cd\n0.816272 0.500000 0.316272 Cd\n0.588568 0.588568 0.000000 Cd\n0.411432 0.411432 0.000000 Cd\n0.596596 0.000000 0.596596 Cd\n0.403404 0.000000 0.403404 Cd\n0.000000 0.404015 0.404015 Cd\n0.000000 0.595985 0.595985 Cd\n0.913339 0.821799 0.908459 Cd\n0.086661 0.178201 0.091541 Cd\n0.086661 0.995120 0.908459 Cd\n0.913339 0.004880 0.091541 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
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"Cd"
],
"chemical_system": "Ca-Cd",
"density": 7.004554128310019,
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"volume": 2032.7259181436052,
"volume_molar": 14.573049530429797,
"formula_full": "Ca12 Cd72",
"formula_reduced": "CaCd6",
"formula_anonymous": "AB6",
"energy": -106.3035519,
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"updated_at": "2021-11-28T01:36:36.640000Z",
"spacegroup": 71
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{
"id": "mp-974758",
"created_at": "2022-09-04T14:48:15.493769Z",
"structure_string": "Rb3 Tl1\n1.0\n-3.105587 3.105587 6.305778\n3.105587 -3.105587 6.305778\n3.105587 3.105587 -6.305778\nRb Tl\n3 1\ndirect\n0.250000 0.750000 0.500000 Rb\n0.750000 0.250000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tl\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Rb-Tl",
"density": 3.1453064404644917,
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"volume": 243.26860711438272,
"volume_molar": 36.62494486329876,
"formula_full": "Rb3 Tl1",
"formula_reduced": "Rb3Tl",
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"energy": -5.05992377,
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"updated_at": "2021-11-28T01:40:02.885000Z",
"spacegroup": 139
},
{
"id": "mp-1017390",
"created_at": "2022-09-04T14:45:38.013994Z",
"structure_string": "Rb2 Na2 Mg12\n1.0\n5.479482 0.000000 0.000000\n0.000000 6.512223 0.000000\n0.000000 0.000000 13.127831\nRb Na Mg\n2 2 12\ndirect\n0.500000 0.500000 0.178970 Rb\n0.500000 0.000000 0.678970 Rb\n0.500000 0.000000 0.171554 Na\n0.500000 0.500000 0.671554 Na\n0.500000 0.250130 0.423565 Mg\n0.500000 0.749870 0.423565 Mg\n0.000000 0.758330 0.057727 Mg\n0.000000 0.241670 0.057727 Mg\n0.000000 0.000000 0.335254 Mg\n0.000000 0.500000 0.351634 Mg\n0.500000 0.750130 0.923565 Mg\n0.500000 0.249870 0.923565 Mg\n0.000000 0.258330 0.557727 Mg\n0.000000 0.741670 0.557727 Mg\n0.000000 0.500000 0.835254 Mg\n0.000000 0.000000 0.851634 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Na",
"Mg"
],
"chemical_system": "Mg-Na-Rb",
"density": 1.8027789478029144,
"density_atomic": 0.03415531043794371,
"volume": 468.4483845951325,
"volume_molar": 17.631638192665644,
"formula_full": "Rb2 Na2 Mg12",
"formula_reduced": "RbNaMg6",
"formula_anonymous": "ABC6",
"energy": -20.23542298,
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"total_magnetization": 7.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.057000Z",
"spacegroup": 38
},
{
"id": "mp-1185082",
"created_at": "2022-09-04T14:42:51.047032Z",
"structure_string": "K1 Yb3\n1.0\n-2.847707 2.847707 5.815680\n2.847707 -2.847707 5.815680\n2.847707 2.847707 -5.815680\nK Yb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Yb\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.913625674041559,
"density_atomic": 0.021203565315758375,
"volume": 188.64751943519713,
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"formula_full": "K1 Yb3",
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"formula_anonymous": "AB3",
"energy": -5.05654433,
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"updated_at": "2021-11-28T01:35:52.829000Z",
"spacegroup": 139
},
{
"id": "mp-1017086",
"created_at": "2022-09-04T14:46:07.166567Z",
"structure_string": "Cs2 Sr2 Mg12\n1.0\n5.548051 0.000000 0.000000\n0.000000 7.317009 0.000000\n0.000000 0.000000 12.528975\nCs Sr Mg\n2 2 12\ndirect\n0.000000 0.500000 0.658761 Cs\n0.000000 0.000000 0.158761 Cs\n0.500000 0.500000 0.841773 Sr\n0.500000 0.000000 0.341773 Sr\n0.000000 0.238068 0.917144 Mg\n0.000000 0.761932 0.917144 Mg\n0.000000 0.500000 0.167024 Mg\n0.500000 0.280822 0.082505 Mg\n0.500000 0.719178 0.082505 Mg\n0.500000 0.500000 0.333143 Mg\n0.000000 0.738068 0.417144 Mg\n0.000000 0.261932 0.417144 Mg\n0.000000 0.000000 0.667024 Mg\n0.500000 0.780822 0.582505 Mg\n0.500000 0.219178 0.582505 Mg\n0.500000 0.000000 0.833143 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.3921707482234753,
"density_atomic": 0.031457949154073316,
"volume": 508.6154828986443,
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"formula_full": "Cs2 Sr2 Mg12",
"formula_reduced": "CsSrMg6",
"formula_anonymous": "ABC6",
"energy": -20.21645464,
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"updated_at": "2021-11-28T01:37:22.373000Z",
"spacegroup": 38
},
{
"id": "mp-1097472",
"created_at": "2022-09-04T14:41:29.615454Z",
"structure_string": "Sc1 Ag1 Hg2\n1.0\n-5.732533 6.093610 8.638878\n5.732533 -6.093610 8.638878\n5.732533 6.093610 -8.638878\nSc Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.500000 0.500000 Ag\n0.000000 0.257716 0.257716 Hg\n0.000000 0.742284 0.742284 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Ag",
"Hg"
],
"chemical_system": "Ag-Hg-Sc",
"density": 0.762120308759482,
"density_atomic": 0.0033137629685971192,
"volume": 1207.0869395023142,
"volume_molar": 181.7311864810135,
"formula_full": "Sc1 Ag1 Hg2",
"formula_reduced": "ScAgHg2",
"formula_anonymous": "ABC2",
"energy": -5.05289334,
"energy_per_atom": -1.263223335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.05289334,
"band_gap": 0.0933000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.520000Z",
"spacegroup": 71
}
]
}