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{
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{
"id": "mp-1097609",
"created_at": "2022-09-04T14:40:07.702774Z",
"structure_string": "Li1 Ca2 Pb1\n1.0\n-6.521356 6.657798 9.409206\n6.521356 -6.657798 9.409206\n6.521356 6.657798 -9.409206\nLi Ca Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.260227 0.260227 Ca\n0.000000 0.739773 0.739773 Ca\n0.000000 0.500000 0.500000 Pb\n",
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{
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"spacegroup": 139
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{
"id": "mp-1096590",
"created_at": "2022-09-04T14:39:32.832138Z",
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"formula_full": "K2 Cd1 Au1",
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"spacegroup": 71
},
{
"id": "mp-1097330",
"created_at": "2022-09-04T14:47:20.571978Z",
"structure_string": "Sr1 Tl2 In1\n1.0\n-6.577767 6.721689 10.026176\n6.577767 -6.721689 10.026176\n6.577767 6.721689 -10.026176\nSr Tl In\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.273763 0.273763 Tl\n0.000000 0.726237 0.726237 Tl\n0.000000 0.500000 0.500000 In\n",
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"formula_full": "Sr1 Tl2 In1",
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{
"id": "mp-541787",
"created_at": "2022-09-04T14:46:26.280767Z",
"structure_string": "Na32 Hg12\n1.0\n17.749236 -4.646475 0.000000\n17.749236 4.646475 0.000000\n16.532861 0.000000 7.955478\nNa Hg\n32 12\ndirect\n0.209672 0.858439 0.486374 Na\n0.858439 0.486374 0.209672 Na\n0.486374 0.209672 0.858439 Na\n0.641561 0.290328 0.013626 Na\n0.290328 0.013626 0.641561 Na\n0.013626 0.641561 0.290328 Na\n0.790328 0.141561 0.513626 Na\n0.141561 0.513626 0.790328 Na\n0.513626 0.790328 0.141561 Na\n0.358439 0.709672 0.986374 Na\n0.709672 0.986374 0.358439 Na\n0.986374 0.358439 0.709672 Na\n0.633916 0.879401 0.143268 Na\n0.879401 0.143268 0.633916 Na\n0.143268 0.633916 0.879401 Na\n0.620599 0.866084 0.356732 Na\n0.866084 0.356732 0.620599 Na\n0.356732 0.620599 0.866084 Na\n0.366084 0.120599 0.856732 Na\n0.120599 0.856732 0.366084 Na\n0.856732 0.366084 0.120599 Na\n0.379401 0.133916 0.643268 Na\n0.133916 0.643268 0.379401 Na\n0.643268 0.379401 0.133916 Na\n0.561401 0.561401 0.561401 Na\n0.938599 0.938599 0.938599 Na\n0.438599 0.438599 0.438599 Na\n0.061401 0.061401 0.061401 Na\n0.219731 0.219731 0.219731 Na\n0.280269 0.280269 0.280269 Na\n0.780269 0.780269 0.780269 Na\n0.719731 0.719731 0.719731 Na\n0.065432 0.434568 0.750000 Hg\n0.434568 0.750000 0.065432 Hg\n0.750000 0.065432 0.434568 Hg\n0.934568 0.565432 0.250000 Hg\n0.565432 0.250000 0.934568 Hg\n0.250000 0.934568 0.565432 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.841940 0.841940 0.841940 Hg\n0.658060 0.658060 0.658060 Hg\n0.158060 0.158060 0.158060 Hg\n0.341940 0.341940 0.341940 Hg\n",
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"elements": [
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],
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"density": 3.9770380916752948,
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"volume": 1312.198519809285,
"volume_molar": 17.95964588944355,
"formula_full": "Na32 Hg12",
"formula_reduced": "Na8Hg3",
"formula_anonymous": "A3B8",
"energy": -53.62618717,
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"updated_at": "2021-11-28T01:37:39.938000Z",
"spacegroup": 167
},
{
"id": "mp-571292",
"created_at": "2022-09-04T14:40:26.833428Z",
"structure_string": "Zn1 I2\n1.0\n2.790365 -4.833053 0.000000\n2.790365 4.833053 0.000000\n0.000000 0.000000 4.187822\nZn I\n1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.500000 I\n0.666667 0.333333 0.500000 I\n",
"nsites": 3,
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"elements": [
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"chemical_system": "I-Zn",
"density": 4.692838459191908,
"density_atomic": 0.026559535258226612,
"volume": 112.95378367250507,
"volume_molar": 22.674119488347177,
"formula_full": "Zn1 I2",
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"formula_anonymous": "AB2",
"energy": -3.65406809,
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"updated_at": "2021-11-28T01:35:07.619000Z",
"spacegroup": 191
},
{
"id": "mp-1095976",
"created_at": "2022-09-04T14:46:29.467534Z",
"structure_string": "Mg2 Ga1 Cu1\n1.0\n-5.246919 5.264858 7.174421\n5.246919 -5.264858 7.174421\n5.246919 5.264858 -7.174421\nMg Ga Cu\n2 1 1\ndirect\n0.000000 0.239444 0.239444 Mg\n0.000000 0.760556 0.760556 Mg\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
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"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Mg",
"density": 0.380972637080476,
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"formula_full": "Mg2 Ga1 Cu1",
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"formula_anonymous": "ABC2",
"energy": -4.87150231,
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"updated_at": "2021-11-28T01:37:41.829000Z",
"spacegroup": 71
},
{
"id": "mp-1016264",
"created_at": "2022-09-04T14:47:22.558514Z",
"structure_string": "Cs1 Mg7\n1.0\n3.507720 -6.075549 0.000000\n3.507720 6.075549 0.000000\n0.000000 0.000000 5.445853\nCs Mg\n1 7\ndirect\n0.000000 0.000000 0.000000 Cs\n0.007307 0.503653 0.000000 Mg\n0.496347 0.503653 0.000000 Mg\n0.496347 0.992693 0.000000 Mg\n0.183957 0.367914 0.500000 Mg\n0.183957 0.816043 0.500000 Mg\n0.632086 0.816043 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n",
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"volume": 232.11668351987268,
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"spacegroup": 187
},
{
"id": "mp-1095772",
"created_at": "2022-09-04T14:47:23.746633Z",
"structure_string": "Li2 Tl1 In1\n1.0\n-5.813652 5.937374 8.314122\n5.813652 -5.937374 8.314122\n5.813652 5.937374 -8.314122\nLi Tl In\n2 1 1\ndirect\n0.000000 0.249556 0.249556 Li\n0.000000 0.750444 0.750444 Li\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 In\n",
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"updated_at": "2021-11-28T01:38:09.679000Z",
"spacegroup": 71
},
{
"id": "mp-1248765",
"created_at": "2022-09-04T14:45:29.851996Z",
"structure_string": "Li2 La1 Al1\n1.0\n-10.418208 0.035657 -5.956726\n-10.191313 0.001509 5.555991\n-6.889595 9.340175 -0.162750\nLi La Al\n2 1 1\ndirect\n0.769092 0.003596 0.003596 Li\n0.230908 0.996404 0.996404 Li\n0.500000 -0.000000 -0.000000 La\n0.000000 -0.000000 -0.000000 Al\n",
"nsites": 4,
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],
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"volume": 1106.1710168665218,
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"formula_full": "Li2 La1 Al1",
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"updated_at": "2021-11-28T01:36:58.034000Z",
"spacegroup": 12
},
{
"id": "mp-1217591",
"created_at": "2022-09-04T14:39:44.012271Z",
"structure_string": "Yb12 Cd72\n1.0\n-7.894540 7.932794 8.006832\n7.894540 -7.932794 8.006832\n7.894540 7.932794 -8.006832\nYb Cd\n12 72\ndirect\n0.811778 0.517326 0.705548 Yb\n0.188222 0.482674 0.294452 Yb\n0.188222 0.893771 0.705548 Yb\n0.811778 0.106229 0.294452 Yb\n0.113031 0.303581 0.809450 Yb\n0.886969 0.696419 0.190550 Yb\n0.494131 0.303581 0.190550 Yb\n0.505869 0.696419 0.809450 Yb\n0.300000 0.189205 0.489205 Yb\n0.700000 0.810795 0.510795 Yb\n0.300000 0.810795 0.110795 Yb\n0.700000 0.189205 0.889205 Yb\n0.500000 0.313998 0.813998 Cd\n0.500000 0.686002 0.186002 Cd\n0.690472 0.190472 0.500000 Cd\n0.309528 0.809528 0.500000 Cd\n0.184982 0.500000 0.684982 Cd\n0.815018 0.500000 0.315018 Cd\n0.737447 0.640672 0.903225 Cd\n0.262553 0.359328 0.096775 Cd\n0.262553 0.165778 0.903225 Cd\n0.737447 0.834222 0.096775 Cd\n0.860690 0.093123 0.767566 Cd\n0.139310 0.906877 0.232434 Cd\n0.325557 0.093123 0.232434 Cd\n0.674443 0.906877 0.767566 Cd\n0.097835 0.240864 0.338699 Cd\n0.902165 0.759136 0.661301 Cd\n0.097835 0.759136 0.856971 Cd\n0.902165 0.240864 0.143029 Cd\n0.777580 0.452087 0.919292 Cd\n0.467206 0.547913 0.325493 Cd\n0.222420 0.141713 0.674507 Cd\n0.532794 0.858287 0.080708 Cd\n0.857922 0.083303 0.541058 Cd\n0.142078 0.683137 0.225382 Cd\n0.542245 0.316863 0.458942 Cd\n0.457755 0.916697 0.774618 Cd\n0.316058 0.459903 0.542393 Cd\n0.917510 0.773666 0.457607 Cd\n0.082490 0.540097 0.856155 Cd\n0.683942 0.226334 0.143845 Cd\n0.222420 0.547913 0.080708 Cd\n0.532794 0.452087 0.674507 Cd\n0.777580 0.858287 0.325493 Cd\n0.467206 0.141713 0.919292 Cd\n0.142078 0.916697 0.458942 Cd\n0.857922 0.316863 0.774618 Cd\n0.457755 0.683137 0.541058 Cd\n0.542245 0.083303 0.225382 Cd\n0.683942 0.540097 0.457607 Cd\n0.082490 0.226334 0.542393 Cd\n0.917510 0.459903 0.143845 Cd\n0.316058 0.773666 0.856155 Cd\n0.594742 0.250003 0.655261 Cd\n0.405258 0.749997 0.344739 Cd\n0.405258 0.060519 0.655261 Cd\n0.594742 0.939481 0.344739 Cd\n0.940968 0.345054 0.595914 Cd\n0.059032 0.654946 0.404086 Cd\n0.749140 0.345054 0.404086 Cd\n0.250860 0.654946 0.595914 Cd\n0.342199 0.403007 0.745206 Cd\n0.657801 0.596993 0.254794 Cd\n0.342199 0.596993 0.939192 Cd\n0.657801 0.403007 0.060808 Cd\n0.997371 0.673460 0.001131 Cd\n0.327671 0.326540 0.323911 Cd\n0.002629 0.003760 0.676089 Cd\n0.672329 0.996240 0.998869 Cd\n0.002629 0.326540 0.998869 Cd\n0.672329 0.673460 0.676089 Cd\n0.997371 0.996240 0.323911 Cd\n0.327671 0.003760 0.001131 Cd\n0.588124 0.588124 0.000000 Cd\n0.411876 0.411876 0.000000 Cd\n0.597829 0.000000 0.597829 Cd\n0.402171 0.000000 0.402171 Cd\n0.000000 0.402956 0.402956 Cd\n0.000000 0.597044 0.597044 Cd\n0.912561 0.821060 0.908499 Cd\n0.087439 0.178940 0.091501 Cd\n0.087439 0.995938 0.908499 Cd\n0.912561 0.004062 0.091501 Cd\n",
"nsites": 84,
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"elements": [
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],
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"density": 8.41975416347849,
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"volume": 2005.735742189159,
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"formula_full": "Yb12 Cd72",
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{
"id": "mp-1094694",
"created_at": "2022-09-04T14:46:51.915629Z",
"structure_string": "Mg2 Cd4\n1.0\n2.626726 4.784368 0.000000\n-2.626726 4.784368 0.000000\n0.000000 3.460233 5.255242\nMg Cd\n2 4\ndirect\n0.083790 0.916210 0.250000 Mg\n0.916210 0.083790 0.750000 Mg\n0.247683 0.419891 0.743686 Cd\n0.580109 0.752317 0.756314 Cd\n0.419891 0.247683 0.243686 Cd\n0.752317 0.580109 0.256314 Cd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 6.26379918742398,
"density_atomic": 0.04542439849403304,
"volume": 132.08760487578414,
"volume_molar": 13.257502486887242,
"formula_full": "Mg2 Cd4",
"formula_reduced": "MgCd2",
"formula_anonymous": "AB2",
"energy": -7.2833059,
"energy_per_atom": -1.2138843166666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.2833059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.846000Z",
"spacegroup": 15
}
]
}