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{
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"results": [
{
"id": "mp-1227345",
"created_at": "2022-09-04T14:45:33.384519Z",
"structure_string": "Ba1 Tl3 Au1\n1.0\n5.062475 0.000000 0.000000\n0.000000 5.062475 0.000000\n2.531237 2.531237 6.256452\nBa Tl Au\n1 3 1\ndirect\n0.004597 0.004597 0.990806 Ba\n0.741679 0.241679 0.516643 Tl\n0.241679 0.741679 0.516643 Tl\n0.394032 0.394032 0.211936 Tl\n0.618013 0.618013 0.763974 Au\n",
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{
"id": "mp-1345027",
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"structure_string": "Sr2 Ni2 P4 O16\n1.0\n5.623516 0.000000 0.000000\n-1.205996 6.957418 0.000000\n-1.696746 -3.657517 8.137324\nSr Ni P O\n2 2 4 16\ndirect\n0.205619 0.740198 0.046745 Sr\n0.794381 0.259802 0.953255 Sr\n0.112443 0.298182 0.553298 Ni\n0.887557 0.701818 0.446702 Ni\n0.155680 0.192466 0.241853 P\n0.844320 0.807534 0.758147 P\n0.545163 0.723396 0.302810 P\n0.454837 0.276604 0.697190 P\n0.931121 0.670460 0.885518 O\n0.449274 0.274301 0.189748 O\n0.901649 0.034919 0.750999 O\n0.240404 0.395024 0.703996 O\n0.550726 0.725699 0.810252 O\n0.411721 0.185006 0.570181 O\n0.588279 0.814994 0.429819 O\n0.404260 0.124961 0.868401 O\n0.098351 0.965081 0.249001 O\n0.595740 0.875039 0.131599 O\n0.068879 0.329540 0.114482 O\n0.998394 0.192108 0.411799 O\n0.001606 0.807892 0.588201 O\n0.260566 0.580717 0.369583 O\n0.759596 0.604976 0.296004 O\n0.739434 0.419283 0.630417 O\n",
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"formula_full": "Sr2 Ni2 P4 O16",
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"updated_at": "2021-11-28T01:37:57.358000Z",
"spacegroup": 2
},
{
"id": "mp-1016635",
"created_at": "2022-09-04T14:47:01.233061Z",
"structure_string": "Mg12 Cr2 Bi2\n1.0\n5.127833 0.000000 0.000000\n0.000000 6.438240 0.000000\n0.000000 0.000000 11.001120\nMg Cr Bi\n12 2 2\ndirect\n0.000000 0.239950 0.079793 Mg\n0.000000 0.760050 0.079793 Mg\n0.000000 0.500000 0.834210 Mg\n0.500000 0.246408 0.915053 Mg\n0.500000 0.753592 0.915053 Mg\n0.500000 0.500000 0.667841 Mg\n0.000000 0.739950 0.579793 Mg\n0.000000 0.260050 0.579793 Mg\n0.000000 0.000000 0.334210 Mg\n0.500000 0.746408 0.415053 Mg\n0.500000 0.253592 0.415053 Mg\n0.500000 0.000000 0.167841 Mg\n0.000000 0.500000 0.336912 Cr\n0.000000 0.000000 0.836912 Cr\n0.500000 0.500000 0.171345 Bi\n0.500000 0.000000 0.671345 Bi\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Bi-Cr-Mg",
"density": 3.719880938971517,
"density_atomic": 0.04405366508680461,
"volume": 363.193390798998,
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"formula_full": "Mg12 Cr2 Bi2",
"formula_reduced": "Mg6CrBi",
"formula_anonymous": "ABC6",
"energy": -44.60428832,
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"spacegroup": 38
},
{
"id": "mp-1022069",
"created_at": "2022-09-04T14:43:52.436271Z",
"structure_string": "Mg12 Nb2 Cu2\n1.0\n4.816437 0.000000 0.000000\n0.000000 5.973977 0.000000\n0.000000 0.000000 10.948783\nMg Nb Cu\n12 2 2\ndirect\n0.500000 0.250296 0.425102 Mg\n0.500000 0.749704 0.425102 Mg\n0.000000 0.746393 0.083267 Mg\n0.000000 0.253607 0.083267 Mg\n0.000000 0.000000 0.315089 Mg\n0.000000 0.500000 0.327146 Mg\n0.500000 0.750296 0.925102 Mg\n0.500000 0.249704 0.925102 Mg\n0.000000 0.246393 0.583267 Mg\n0.000000 0.753607 0.583267 Mg\n0.000000 0.500000 0.815089 Mg\n0.000000 0.000000 0.827146 Mg\n0.500000 0.500000 0.176801 Nb\n0.500000 0.000000 0.676801 Nb\n0.500000 0.000000 0.164222 Cu\n0.500000 0.500000 0.664222 Cu\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cu-Mg-Nb",
"density": 3.1866667398107866,
"density_atomic": 0.05078842020228291,
"volume": 315.03244117998395,
"volume_molar": 11.857310654701775,
"formula_full": "Mg12 Nb2 Cu2",
"formula_reduced": "Mg6NbCu",
"formula_anonymous": "ABC6",
"energy": -44.60309345,
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"updated_at": "2021-11-28T01:36:28.479000Z",
"spacegroup": 38
},
{
"id": "mp-1105094",
"created_at": "2022-09-04T14:42:16.920823Z",
"structure_string": "Tl4 Hg4 Cl12\n1.0\n4.491792 0.000000 0.000000\n0.000000 9.512382 0.000000\n0.000000 0.000000 14.158436\nTl Hg Cl\n4 4 12\ndirect\n0.250000 0.450626 0.332808 Tl\n0.250000 0.950626 0.167192 Tl\n0.750000 0.549374 0.667192 Tl\n0.750000 0.049374 0.832808 Tl\n0.250000 0.174521 0.545960 Hg\n0.250000 0.674521 0.954040 Hg\n0.750000 0.825479 0.454040 Hg\n0.750000 0.325479 0.045960 Hg\n0.250000 0.271193 0.704110 Cl\n0.250000 0.771193 0.795890 Cl\n0.750000 0.728807 0.295890 Cl\n0.750000 0.228807 0.204110 Cl\n0.250000 0.155517 0.984513 Cl\n0.250000 0.655517 0.515487 Cl\n0.750000 0.844483 0.015487 Cl\n0.750000 0.344483 0.484513 Cl\n0.250000 0.042954 0.398346 Cl\n0.250000 0.542954 0.101654 Cl\n0.750000 0.957046 0.601654 Cl\n0.750000 0.457046 0.898346 Cl\n",
"nsites": 20,
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"elements": [
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"Hg",
"Cl"
],
"chemical_system": "Cl-Hg-Tl",
"density": 5.614203030128575,
"density_atomic": 0.033060224157887785,
"volume": 604.9565757474827,
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"formula_full": "Tl4 Hg4 Cl12",
"formula_reduced": "TlHgCl3",
"formula_anonymous": "ABC3",
"energy": -55.75099216,
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"updated_at": "2021-11-28T01:35:39.912000Z",
"spacegroup": 62
},
{
"id": "mp-1188064",
"created_at": "2022-09-04T14:42:47.499869Z",
"structure_string": "Yb2 Ag6\n1.0\n3.120648 -5.405121 0.000000\n3.120648 5.405121 0.000000\n0.000000 0.000000 4.931933\nYb Ag\n2 6\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.158731 0.317463 0.250000 Ag\n0.682537 0.841269 0.250000 Ag\n0.158731 0.841269 0.250000 Ag\n0.841269 0.682537 0.750000 Ag\n0.317463 0.158731 0.750000 Ag\n0.841269 0.158731 0.750000 Ag\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Ag-Yb",
"density": 9.913509845941741,
"density_atomic": 0.04808311757626142,
"volume": 166.37856285653137,
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"formula_full": "Yb2 Ag6",
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"energy": -22.29941541,
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"updated_at": "2021-11-28T01:35:49.111000Z",
"spacegroup": 194
},
{
"id": "mp-1039236",
"created_at": "2022-09-04T14:40:38.811668Z",
"structure_string": "Mg3 Bi3\n1.0\n3.107409 4.869190 0.000000\n-3.107409 4.869190 0.000000\n0.000000 2.293485 5.566212\nMg Bi\n3 3\ndirect\n0.662625 0.002350 0.003205 Mg\n0.997650 0.337375 0.996795 Mg\n0.501861 0.498139 0.500000 Mg\n0.380279 0.619721 0.000000 Bi\n0.150165 0.192581 0.496319 Bi\n0.807419 0.849835 0.503681 Bi\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Bi-Mg",
"density": 6.899427131905828,
"density_atomic": 0.03562102160363104,
"volume": 168.4398630326871,
"volume_molar": 16.906142746299373,
"formula_full": "Mg3 Bi3",
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"energy": -16.72346221,
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"updated_at": "2021-11-28T01:35:06.963000Z",
"spacegroup": 5
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{
"id": "mp-1105910",
"created_at": "2022-09-04T14:45:19.951292Z",
"structure_string": "Pu2 Zn17\n1.0\n5.125767 -4.506503 0.000000\n5.125767 4.506503 0.000000\n1.163711 0.000000 6.725164\nPu Zn\n2 17\ndirect\n0.665068 0.665068 0.665068 Pu\n0.334932 0.334932 0.334932 Pu\n0.000000 0.000000 0.500000 Zn\n0.500000 0.000000 0.000000 Zn\n0.000000 0.500000 0.000000 Zn\n0.699383 0.300617 0.000000 Zn\n0.000000 0.699383 0.300617 Zn\n0.300617 0.000000 0.699383 Zn\n0.000000 0.300617 0.699383 Zn\n0.699383 0.000000 0.300617 Zn\n0.300617 0.699383 0.000000 Zn\n0.352189 0.352189 0.837808 Zn\n0.837808 0.352189 0.352189 Zn\n0.352189 0.837808 0.352189 Zn\n0.647811 0.647811 0.162192 Zn\n0.162192 0.647811 0.647811 Zn\n0.647811 0.162192 0.647811 Zn\n0.898452 0.898452 0.898452 Zn\n0.101548 0.101548 0.101548 Zn\n",
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"density": 8.55115782504287,
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"formula_full": "Pu2 Zn17",
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"spacegroup": 166
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{
"id": "mp-1185728",
"created_at": "2022-09-04T14:42:52.213192Z",
"structure_string": "Mg16 Pa1 Al12\n1.0\n5.287006 -7.622771 0.000000\n5.287006 7.622771 0.000000\n-5.703456 0.000000 7.316396\nMg Pa Al\n16 1 12\ndirect\n0.998231 0.998231 0.998231 Mg\n0.316632 0.316632 0.719637 Mg\n0.996803 0.996803 0.654851 Mg\n0.609562 0.609562 0.275206 Mg\n0.690759 0.391620 0.002458 Mg\n0.002458 0.690759 0.391620 Mg\n0.609562 0.275206 0.609562 Mg\n0.996803 0.654851 0.996803 Mg\n0.391620 0.002458 0.690759 Mg\n0.719637 0.316632 0.316632 Mg\n0.316632 0.719637 0.316632 Mg\n0.002458 0.391620 0.690759 Mg\n0.654851 0.996803 0.996803 Mg\n0.275206 0.609562 0.609562 Mg\n0.690759 0.002458 0.391620 Mg\n0.391620 0.690759 0.002458 Mg\n0.372288 0.372288 0.372288 Pa\n0.626861 0.626861 0.807194 Al\n0.809284 0.809284 0.170793 Al\n0.364977 0.186884 0.005067 Al\n0.807194 0.626861 0.626861 Al\n0.186884 0.005067 0.364977 Al\n0.364977 0.005067 0.186884 Al\n0.170793 0.809284 0.809284 Al\n0.809284 0.170793 0.809284 Al\n0.005067 0.364977 0.186884 Al\n0.005067 0.186884 0.364977 Al\n0.626861 0.807194 0.626861 Al\n0.186884 0.364977 0.005067 Al\n",
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"volume": 589.7254570470984,
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"formula_full": "Mg16 Pa1 Al12",
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"formula_anonymous": "AB12C16",
"energy": -80.82639613,
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"updated_at": "2021-11-28T01:35:54.491000Z",
"spacegroup": 160
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{
"id": "mp-1223696",
"created_at": "2022-09-04T14:39:57.787597Z",
"structure_string": "In2 I4 Br2\n1.0\n7.239101 0.000000 0.000000\n-3.614068 6.413931 0.000000\n-3.594478 -2.098257 7.311853\nIn I Br\n2 4 2\ndirect\n0.584584 0.292412 0.872925 In\n0.248287 0.622837 0.870903 In\n0.443586 0.036413 0.116349 I\n0.104405 0.225250 0.637924 I\n0.757565 0.535352 0.637824 I\n0.422091 0.881576 0.640972 I\n0.679382 0.648659 0.086037 Br\n0.059100 0.407001 0.085566 Br\n",
"nsites": 8,
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],
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"density": 4.387681839488553,
"density_atomic": 0.02356424968732556,
"volume": 339.4973362679542,
"volume_molar": 25.556259333133415,
"formula_full": "In2 I4 Br2",
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"formula_anonymous": "ABC2",
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"spacegroup": 1
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{
"id": "mp-569373",
"created_at": "2022-09-04T14:39:10.742830Z",
"structure_string": "Li16 Zn4 Ge6\n1.0\n8.397848 -3.782528 0.000000\n8.397848 3.782528 0.000000\n6.694135 0.000000 6.326130\nLi Zn Ge\n16 4 6\ndirect\n0.060440 0.060440 0.060440 Li\n0.296833 0.593922 0.956031 Li\n0.560440 0.560440 0.560440 Li\n0.205339 0.907463 0.559246 Li\n0.593922 0.956031 0.296833 Li\n0.059246 0.407463 0.705339 Li\n0.907463 0.559246 0.205339 Li\n0.796833 0.456031 0.093922 Li\n0.956031 0.296833 0.593922 Li\n0.559246 0.205339 0.907463 Li\n0.456031 0.093922 0.796833 Li\n0.705339 0.059246 0.407463 Li\n0.093922 0.796833 0.456031 Li\n0.458225 0.458225 0.458225 Li\n0.958225 0.958225 0.958225 Li\n0.407463 0.705339 0.059246 Li\n0.674783 0.674783 0.674783 Zn\n0.335808 0.335808 0.335808 Zn\n0.835808 0.835808 0.835808 Zn\n0.174783 0.174783 0.174783 Zn\n0.179777 0.502055 0.828450 Ge\n0.679777 0.328450 0.002055 Ge\n0.828450 0.179777 0.502055 Ge\n0.328450 0.002055 0.679777 Ge\n0.002055 0.679777 0.328450 Ge\n0.502055 0.828450 0.179777 Ge\n",
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{
"id": "mp-1022910",
"created_at": "2022-09-04T14:46:06.064640Z",
"structure_string": "Y2 Mg12 Co2\n1.0\n4.957954 0.000000 0.000000\n0.000000 5.886724 0.000000\n0.000000 0.000000 11.989467\nY Mg Co\n2 12 2\ndirect\n0.500000 0.000000 0.186404 Y\n0.500000 0.500000 0.686404 Y\n0.500000 0.247040 0.436089 Mg\n0.500000 0.752960 0.436089 Mg\n0.000000 0.742452 0.079492 Mg\n0.000000 0.257548 0.079492 Mg\n0.000000 0.000000 0.345290 Mg\n0.000000 0.500000 0.295603 Mg\n0.500000 0.747040 0.936089 Mg\n0.500000 0.252960 0.936089 Mg\n0.000000 0.242452 0.579492 Mg\n0.000000 0.757548 0.579492 Mg\n0.000000 0.500000 0.845290 Mg\n0.000000 0.000000 0.795603 Mg\n0.500000 0.500000 0.141539 Co\n0.500000 0.000000 0.641539 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"Co"
],
"chemical_system": "Co-Mg-Y",
"density": 2.7871556322503035,
"density_atomic": 0.0457239707868796,
"volume": 349.92586436939916,
"volume_molar": 13.17064256748244,
"formula_full": "Y2 Mg12 Co2",
"formula_reduced": "YMg6Co",
"formula_anonymous": "ABC6",
"energy": -44.57923704,
"energy_per_atom": -2.786202315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.57923704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.328000Z",
"spacegroup": 38
}
]
}