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{
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{
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{
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"structure_string": "Cs4 Bi8 Se14\n1.0\n4.274630 0.000000 0.000000\n0.000000 13.451867 0.000000\n0.000000 1.185219 15.655056\nCs Bi Se\n4 8 14\ndirect\n0.250000 0.569568 0.812158 Cs\n0.750000 0.430432 0.187842 Cs\n0.750000 0.823174 0.628624 Cs\n0.250000 0.176826 0.371376 Cs\n0.250000 0.946827 0.880701 Bi\n0.750000 0.053173 0.119299 Bi\n0.250000 0.831840 0.274562 Bi\n0.750000 0.168160 0.725438 Bi\n0.750000 0.729041 0.050655 Bi\n0.250000 0.270959 0.949345 Bi\n0.750000 0.608914 0.429059 Bi\n0.250000 0.391086 0.570941 Bi\n0.250000 0.459230 0.393162 Se\n0.750000 0.540770 0.606838 Se\n0.250000 0.594341 0.037293 Se\n0.750000 0.405659 0.962707 Se\n0.750000 0.986510 0.294804 Se\n0.250000 0.013490 0.705196 Se\n0.750000 0.797363 0.865123 Se\n0.250000 0.202637 0.134877 Se\n0.250000 0.758557 0.452742 Se\n0.750000 0.241443 0.547258 Se\n0.750000 0.690872 0.240075 Se\n0.250000 0.309128 0.759925 Se\n0.250000 0.901771 0.082865 Se\n0.750000 0.098229 0.917135 Se\n",
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{
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"structure_string": "Li6 V2 S8\n1.0\n6.235157 0.000000 0.000000\n0.000000 6.814253 0.000000\n0.000000 0.000000 7.938882\nLi V S\n6 2 8\ndirect\n0.487028 0.161936 0.000000 Li\n0.989581 0.329196 0.246514 Li\n0.489581 0.670804 0.253486 Li\n0.987028 0.838064 0.500000 Li\n0.489581 0.670804 0.746514 Li\n0.989581 0.329196 0.753486 Li\n0.000995 0.828602 0.000000 V\n0.500995 0.171398 0.500000 V\n0.890433 0.129649 0.000000 S\n0.347996 0.825492 0.000000 S\n0.889560 0.679429 0.225407 S\n0.389560 0.320571 0.274593 S\n0.847996 0.174508 0.500000 S\n0.390433 0.870351 0.500000 S\n0.389560 0.320571 0.725407 S\n0.889560 0.679429 0.774593 S\n",
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{
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"density": 4.339444507430298,
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{
"id": "mp-569984",
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"structure_string": "Cs12 Au8 Br44\n1.0\n16.918698 0.000000 0.000000\n0.000000 7.888971 0.000000\n0.000000 1.291074 19.181014\nCs Au Br\n12 8 44\ndirect\n0.631558 0.253413 0.076158 Cs\n0.868442 0.253413 0.576158 Cs\n0.024367 0.765239 0.900907 Cs\n0.475633 0.765239 0.400907 Cs\n0.524367 0.234761 0.599093 Cs\n0.776114 0.742300 0.326236 Cs\n0.723886 0.742300 0.826236 Cs\n0.131558 0.746587 0.423842 Cs\n0.975633 0.234761 0.099093 Cs\n0.276114 0.257700 0.173764 Cs\n0.368442 0.746587 0.923842 Cs\n0.223886 0.257700 0.673764 Cs\n0.311482 0.263605 0.434921 Au\n0.497770 0.243526 0.830949 Au\n0.997770 0.756474 0.669051 Au\n0.502230 0.756474 0.169051 Au\n0.002230 0.243526 0.330949 Au\n0.688518 0.736395 0.565079 Au\n0.811482 0.736395 0.065079 Au\n0.188518 0.263605 0.934921 Au\n0.202267 0.614374 0.789701 Br\n0.167303 0.260345 0.459187 Br\n0.832197 0.071084 0.925498 Br\n0.563036 0.022653 0.909224 Br\n0.795691 0.967315 0.145436 Br\n0.063036 0.977347 0.590776 Br\n0.947881 0.467966 0.402236 Br\n0.544166 0.737745 0.588002 Br\n0.936964 0.022653 0.409224 Br\n0.171246 0.496899 0.014204 Br\n0.442218 0.019553 0.761379 Br\n0.731349 0.230124 0.317556 Br\n0.942218 0.980447 0.738621 Br\n0.702267 0.385626 0.710299 Br\n0.955834 0.737745 0.088002 Br\n0.768651 0.230124 0.817556 Br\n0.057782 0.019553 0.261379 Br\n0.432133 0.462258 0.752433 Br\n0.704309 0.967315 0.645436 Br\n0.932133 0.537742 0.747567 Br\n0.667803 0.071084 0.425498 Br\n0.328754 0.496899 0.514204 Br\n0.295691 0.032685 0.354564 Br\n0.828754 0.503101 0.985796 Br\n0.231349 0.769876 0.182444 Br\n0.552119 0.467966 0.902236 Br\n0.667303 0.739655 0.040813 Br\n0.671246 0.503101 0.485796 Br\n0.557782 0.980447 0.238621 Br\n0.332197 0.928916 0.574502 Br\n0.204309 0.032685 0.854564 Br\n0.297733 0.614374 0.289701 Br\n0.797733 0.385626 0.210299 Br\n0.044166 0.262255 0.911998 Br\n0.832697 0.739655 0.540813 Br\n0.052119 0.532034 0.597764 Br\n0.268651 0.769876 0.682444 Br\n0.436964 0.977347 0.090776 Br\n0.455834 0.262255 0.411998 Br\n0.447881 0.532034 0.097764 Br\n0.167803 0.928916 0.074502 Br\n0.332697 0.260345 0.959187 Br\n0.067867 0.462258 0.252433 Br\n0.567867 0.537742 0.247567 Br\n",
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{
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"structure_string": "Ca16 Re16 N32\n1.0\n5.550425 0.000000 0.000000\n0.000000 10.420504 0.000000\n0.000000 0.000000 15.747119\nCa Re N\n16 16 32\ndirect\n0.747400 0.006441 0.445671 Ca\n0.247400 0.493559 0.554329 Ca\n0.252600 0.506441 0.054329 Ca\n0.752600 0.993559 0.945671 Ca\n0.252600 0.993559 0.554329 Ca\n0.752600 0.506441 0.445671 Ca\n0.747400 0.493559 0.945671 Ca\n0.247400 0.006441 0.054329 Ca\n0.869078 0.296043 0.314573 Ca\n0.369078 0.203957 0.685427 Ca\n0.130922 0.796043 0.185427 Ca\n0.630922 0.703957 0.814573 Ca\n0.130922 0.703957 0.685427 Ca\n0.630922 0.796043 0.314573 Ca\n0.869078 0.203957 0.814573 Ca\n0.369078 0.296043 0.185427 Ca\n0.723258 0.033200 0.177079 Re\n0.223258 0.466800 0.822921 Re\n0.276742 0.533200 0.322921 Re\n0.776742 0.966800 0.677079 Re\n0.276742 0.966800 0.822921 Re\n0.776742 0.533200 0.177079 Re\n0.723258 0.466800 0.677079 Re\n0.223258 0.033200 0.322921 Re\n0.823120 0.255006 0.061260 Re\n0.323120 0.244994 0.938740 Re\n0.176880 0.755006 0.438740 Re\n0.676880 0.744994 0.561260 Re\n0.176880 0.744994 0.938740 Re\n0.676880 0.755006 0.061260 Re\n0.823120 0.244994 0.561260 Re\n0.323120 0.255006 0.438740 Re\n0.597763 0.488856 0.285535 N\n0.097763 0.011144 0.714465 N\n0.402237 0.988856 0.214465 N\n0.902237 0.511144 0.785535 N\n0.402237 0.511144 0.714465 N\n0.902237 0.988856 0.285535 N\n0.597763 0.011144 0.785535 N\n0.097763 0.488856 0.214465 N\n0.662007 0.250710 0.450577 N\n0.162007 0.249290 0.549423 N\n0.337993 0.750710 0.049423 N\n0.837993 0.749290 0.950577 N\n0.337993 0.749290 0.549423 N\n0.837993 0.750710 0.450577 N\n0.662007 0.249290 0.950577 N\n0.162007 0.250710 0.049423 N\n0.652897 0.424266 0.088360 N\n0.152897 0.075734 0.911640 N\n0.347103 0.924266 0.411640 N\n0.847103 0.575734 0.588360 N\n0.347103 0.575734 0.911640 N\n0.847103 0.924266 0.088360 N\n0.652897 0.075734 0.588360 N\n0.152897 0.424266 0.411640 N\n0.780531 0.211606 0.183619 N\n0.280531 0.288394 0.816381 N\n0.219469 0.711606 0.316381 N\n0.719469 0.788394 0.683619 N\n0.219469 0.788394 0.816381 N\n0.719469 0.711606 0.183619 N\n0.780531 0.288394 0.683619 N\n0.280531 0.211606 0.316381 N\n",
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"elements": [
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],
"chemical_system": "Ca-N-Re",
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"density_atomic": 0.0702690207348086,
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"formula_full": "Ca16 Re16 N32",
"formula_reduced": "CaReN2",
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"energy_uncorrected": -521.85687457,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 4.11e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.719000Z",
"spacegroup": 61
},
{
"id": "mp-30460",
"created_at": "2022-09-04T14:45:04.802942Z",
"structure_string": "Y1 Ni1 Bi1\n1.0\n0.000000 3.248768 3.248768\n3.248768 0.000000 3.248768\n3.248768 3.248768 0.000000\nY Ni Bi\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Bi\n",
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"elements": [
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],
"chemical_system": "Bi-Ni-Y",
"density": 8.634149415094077,
"density_atomic": 0.04374567909739403,
"volume": 68.5782015938281,
"volume_molar": 13.766252768856306,
"formula_full": "Y1 Ni1 Bi1",
"formula_reduced": "YNiBi",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:36:50.534000Z",
"spacegroup": 216
}
]
}