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{
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{
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{
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{
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"structure_string": "Tl18 Ag59 Se39\n1.0\n7.623758 -13.204736 0.000000\n7.623758 13.204736 0.000000\n0.000000 0.000000 14.033801\nTl Ag Se\n18 59 39\ndirect\n0.141339 0.684634 0.093066 Tl\n0.157432 0.704336 0.736880 Tl\n0.142489 0.681739 0.419697 Tl\n0.315366 0.456705 0.093066 Tl\n0.295664 0.453096 0.736880 Tl\n0.318261 0.460750 0.419697 Tl\n0.543295 0.858661 0.093066 Tl\n0.539250 0.857511 0.419697 Tl\n0.546904 0.842568 0.736880 Tl\n0.451629 0.134945 0.234564 Tl\n0.466812 0.151348 0.583637 Tl\n0.457221 0.141382 0.935283 Tl\n0.683316 0.548371 0.234564 Tl\n0.684536 0.533188 0.583637 Tl\n0.684162 0.542779 0.935283 Tl\n0.865055 0.316684 0.234564 Tl\n0.848652 0.315464 0.583637 Tl\n0.858618 0.315838 0.935283 Tl\n0.011025 0.889771 0.077152 Ag\n0.013186 0.851215 0.414778 Ag\n0.015075 0.835572 0.750189 Ag\n0.221619 0.868221 0.258849 Ag\n0.227997 0.869903 0.564040 Ag\n0.216724 0.855674 0.917937 Ag\n0.078840 0.431810 0.086105 Ag\n0.034339 0.424529 0.414477 Ag\n0.026588 0.456420 0.747842 Ag\n0.131779 0.353397 0.258849 Ag\n0.130097 0.358095 0.564040 Ag\n0.144326 0.361049 0.917937 Ag\n0.352969 0.921160 0.086105 Ag\n0.429832 0.973412 0.747842 Ag\n0.390189 0.965661 0.414477 Ag\n0.333333 0.666667 0.251586 Ag\n0.333333 0.666667 0.916691 Ag\n0.110229 0.121255 0.077152 Ag\n0.148785 0.161971 0.414778 Ag\n0.164428 0.179503 0.750189 Ag\n0.118985 0.009584 0.248757 Ag\n0.191594 0.051292 0.587712 Ag\n0.193366 0.038399 0.900569 Ag\n0.343314 0.217967 0.077783 Ag\n0.368058 0.216911 0.417498 Ag\n0.362352 0.193647 0.759372 Ag\n0.422969 0.350476 0.249139 Ag\n0.435714 0.411005 0.916293 Ag\n0.444294 0.392326 0.587979 Ag\n0.568190 0.647031 0.086105 Ag\n0.543580 0.570168 0.747842 Ag\n0.575471 0.609811 0.414477 Ag\n0.646603 0.778381 0.258849 Ag\n0.641905 0.772003 0.564040 Ag\n0.638951 0.783276 0.917937 Ag\n0.838029 0.986814 0.414778 Ag\n0.878745 0.988975 0.077152 Ag\n0.820497 0.984925 0.750189 Ag\n0.890599 0.881015 0.248757 Ag\n0.859698 0.808406 0.587712 Ag\n0.845034 0.806634 0.900569 Ag\n0.666667 0.333333 0.403362 Ag\n0.666667 0.333333 0.083168 Ag\n0.666667 0.333333 0.765923 Ag\n0.649524 0.072493 0.249139 Ag\n0.607674 0.051968 0.587979 Ag\n0.588995 0.024709 0.916293 Ag\n0.874653 0.656686 0.077783 Ag\n0.848854 0.631942 0.417498 Ag\n0.831294 0.637648 0.759372 Ag\n0.927507 0.577031 0.249139 Ag\n0.948032 0.555706 0.587979 Ag\n0.975291 0.564286 0.916293 Ag\n0.782033 0.125347 0.077783 Ag\n0.783089 0.151146 0.417498 Ag\n0.806353 0.168706 0.759372 Ag\n0.990416 0.109401 0.248757 Ag\n0.948708 0.140302 0.587712 Ag\n0.961601 0.154966 0.900569 Ag\n0.000000 0.000000 0.504518 Se\n0.000000 0.000000 0.920900 Se\n0.026223 0.785190 0.241448 Se\n0.030275 0.757108 0.580705 Se\n0.021862 0.758899 0.921443 Se\n0.138091 0.528926 0.251711 Se\n0.138193 0.528661 0.917181 Se\n0.123318 0.526061 0.577493 Se\n0.390835 0.861909 0.251711 Se\n0.402743 0.876682 0.577493 Se\n0.390468 0.861807 0.917181 Se\n0.000000 0.000000 0.712307 Se\n0.214810 0.241033 0.241448 Se\n0.242892 0.273167 0.580705 Se\n0.241101 0.262963 0.921443 Se\n0.471074 0.609165 0.251711 Se\n0.471339 0.609532 0.917181 Se\n0.473939 0.597257 0.577493 Se\n0.758967 0.973777 0.241448 Se\n0.726833 0.969725 0.580705 Se\n0.737037 0.978138 0.921443 Se\n0.249629 0.021409 0.082893 Se\n0.265953 0.000847 0.740941 Se\n0.250537 0.024536 0.405625 Se\n0.522343 0.383322 0.083723 Se\n0.530100 0.392517 0.411761 Se\n0.518204 0.371745 0.758214 Se\n0.774000 0.749463 0.405625 Se\n0.771780 0.750371 0.082893 Se\n0.734894 0.734047 0.740941 Se\n0.616678 0.139021 0.083723 Se\n0.607483 0.137583 0.411761 Se\n0.628255 0.146459 0.758214 Se\n0.860979 0.477657 0.083723 Se\n0.862417 0.469900 0.411761 Se\n0.853541 0.481796 0.758214 Se\n0.978591 0.228220 0.082893 Se\n0.999153 0.265106 0.740941 Se\n0.975464 0.226000 0.405625 Se\n",
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{
"id": "mp-1211706",
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"structure_string": "K3 Se2 O8\n1.0\n3.287642 -5.694363 0.000000\n3.287642 5.694363 0.000000\n0.000000 0.000000 7.746780\nK Se O\n3 2 8\ndirect\n0.333333 0.666667 0.191757 K\n0.666667 0.333333 0.808243 K\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.738661 Se\n0.666667 0.333333 0.261339 Se\n0.803752 0.196248 0.181017 O\n0.196248 0.803752 0.818983 O\n0.803752 0.607503 0.181017 O\n0.196248 0.392497 0.818983 O\n0.392497 0.196248 0.181017 O\n0.607503 0.803752 0.818983 O\n0.333333 0.666667 0.524927 O\n0.666667 0.333333 0.475073 O\n",
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{
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{
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{
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"formula_full": "Ce1 H2",
"formula_reduced": "CeH2",
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"updated_at": "2021-11-28T01:34:30.745000Z",
"spacegroup": 225
},
{
"id": "mp-1224811",
"created_at": "2022-09-04T14:39:18.829694Z",
"structure_string": "Ga1 Ni3 Sb1\n1.0\n-2.064604 -3.575439 0.000000\n-2.064604 3.575439 0.000000\n0.000000 0.000000 -4.964123\nGa Ni Sb\n1 3 1\ndirect\n0.666690 0.333310 0.750000 Ga\n0.000005 0.999995 0.504376 Ni\n0.000005 0.999995 0.995624 Ni\n0.666677 0.333323 0.250000 Ni\n0.333324 0.666676 0.250000 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ga",
"Ni",
"Sb"
],
"chemical_system": "Ga-Ni-Sb",
"density": 8.328033325667498,
"density_atomic": 0.0682230823957244,
"volume": 73.2889782229094,
"volume_molar": 8.827130860298702,
"formula_full": "Ga1 Ni3 Sb1",
"formula_reduced": "GaNi3Sb",
"formula_anonymous": "ABC3",
"energy": -25.44799798,
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"is_stable": null,
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"energy_uncorrected": -25.25599798,
"band_gap": 0.0,
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"total_magnetization": 0.0008947,
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"updated_at": "2021-11-28T01:34:42.476000Z",
"spacegroup": 187
},
{
"id": "mp-10596",
"created_at": "2022-09-04T14:39:15.462607Z",
"structure_string": "Fe1 Ir3\n1.0\n3.790154 0.000000 0.000000\n0.000000 3.790154 0.000000\n0.000000 0.000000 3.790154\nFe Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Fe-Ir",
"density": 19.290181395883785,
"density_atomic": 0.07346651216266391,
"volume": 54.446575483854566,
"volume_molar": 8.197123536593434,
"formula_full": "Fe1 Ir3",
"formula_reduced": "FeIr3",
"formula_anonymous": "AB3",
"energy": -35.12357413,
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"energy_uncorrected": -35.12357413,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.9825386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.309000Z",
"spacegroup": 221
}
]
}