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{
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"results": [
{
"id": "mp-998615",
"created_at": "2022-09-04T14:46:22.602664Z",
"structure_string": "Ca2 Tl2 F6\n1.0\n5.524409 -3.195757 0.000000\n5.524409 3.195757 0.000000\n3.675729 0.000000 5.217373\nCa Tl F\n2 2 6\ndirect\n0.993358 0.993358 0.993358 Ca\n0.493358 0.493358 0.493358 Ca\n0.730656 0.730656 0.730656 Tl\n0.230656 0.230656 0.230656 Tl\n0.302389 0.758840 0.186258 F\n0.758840 0.186258 0.302389 F\n0.186258 0.302389 0.758840 F\n0.258840 0.802389 0.686258 F\n0.686258 0.258840 0.802389 F\n0.802389 0.686258 0.258840 F\n",
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"volume": 184.22198393895857,
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"formula_full": "Ca2 Tl2 F6",
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"spacegroup": 161
},
{
"id": "mp-998613",
"created_at": "2022-09-04T14:45:58.518431Z",
"structure_string": "K2 Ge2 Cl6\n1.0\n6.643389 -3.838648 0.000000\n6.643389 3.838648 0.000000\n4.425362 0.000000 6.267855\nK Ge Cl\n2 2 6\ndirect\n0.724733 0.724733 0.724733 K\n0.224733 0.224733 0.224733 K\n0.009744 0.009744 0.009744 Ge\n0.509744 0.509744 0.509744 Ge\n0.789254 0.137906 0.309863 Cl\n0.137906 0.309863 0.789254 Cl\n0.309863 0.789254 0.137906 Cl\n0.809864 0.637906 0.289254 Cl\n0.289254 0.809864 0.637906 Cl\n0.637906 0.289254 0.809863 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Ge-K",
"density": 2.265752526615854,
"density_atomic": 0.03128117736285967,
"volume": 319.68106200098015,
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"formula_full": "K2 Ge2 Cl6",
"formula_reduced": "KGeCl3",
"formula_anonymous": "ABC3",
"energy": -39.15682033,
"energy_per_atom": -3.9156820330000004,
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"band_gap": 2.8924000000000003,
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"updated_at": "2021-11-28T01:37:20.182000Z",
"spacegroup": 161
},
{
"id": "mp-998612",
"created_at": "2022-09-04T14:45:35.545878Z",
"structure_string": "K2 Ge2 Br6\n1.0\n7.645715 0.000000 0.000000\n0.000000 5.987584 0.000000\n0.000000 2.984357 8.090717\nK Ge Br\n2 2 6\ndirect\n0.750000 0.160688 0.185990 K\n0.250000 0.839312 0.814010 K\n0.750000 0.405416 0.618409 Ge\n0.250000 0.594584 0.381591 Ge\n0.000055 0.334021 0.823504 Br\n0.500055 0.665979 0.176496 Br\n0.250000 0.009612 0.395235 Br\n0.750000 0.990388 0.604765 Br\n0.999945 0.665979 0.176496 Br\n0.499945 0.334021 0.823504 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Ge",
"Br"
],
"chemical_system": "Br-Ge-K",
"density": 3.1512747994994075,
"density_atomic": 0.026998725598732457,
"volume": 370.3878526944058,
"volume_molar": 22.305277847198575,
"formula_full": "K2 Ge2 Br6",
"formula_reduced": "KGeBr3",
"formula_anonymous": "ABC3",
"energy": -35.20239458,
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"band_gap": 2.9026,
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"total_magnetization": 0.0004653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.163000Z",
"spacegroup": 11
},
{
"id": "mp-998611",
"created_at": "2022-09-04T14:42:21.728236Z",
"structure_string": "Rb2 Sn2 Cl6\n1.0\n6.752697 -3.995853 0.000000\n6.752697 3.995853 0.000000\n4.388184 0.000000 6.504583\nRb Sn Cl\n2 2 6\ndirect\n0.272221 0.272221 0.272221 Rb\n0.772221 0.772221 0.772221 Rb\n0.000523 0.000523 0.000523 Sn\n0.500523 0.500523 0.500523 Sn\n0.849120 0.219894 0.686743 Cl\n0.686743 0.849120 0.219894 Cl\n0.219894 0.686743 0.849120 Cl\n0.349120 0.186743 0.719894 Cl\n0.186743 0.719894 0.349120 Cl\n0.719894 0.349120 0.186743 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Cl"
],
"chemical_system": "Cl-Rb-Sn",
"density": 2.938028100191553,
"density_atomic": 0.028488119253987476,
"volume": 351.0235235553608,
"volume_molar": 21.139130689215584,
"formula_full": "Rb2 Sn2 Cl6",
"formula_reduced": "RbSnCl3",
"formula_anonymous": "ABC3",
"energy": -38.8993258,
"energy_per_atom": -3.88993258,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:43.701000Z",
"spacegroup": 161
},
{
"id": "mp-998610",
"created_at": "2022-09-04T14:42:12.381006Z",
"structure_string": "Tl1 Ag1 Cl3\n1.0\n5.126083 0.000000 0.000000\n0.000000 5.126083 0.000000\n0.000000 0.000000 5.130441\nTl Ag Cl\n1 1 3\ndirect\n0.000000 0.000000 0.999137 Tl\n0.500000 0.500000 0.485559 Ag\n0.000000 0.500000 0.483506 Cl\n0.500000 0.500000 0.985423 Cl\n0.500000 0.000000 0.483506 Cl\n",
"nsites": 5,
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"elements": [
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"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-Tl",
"density": 5.156241496471542,
"density_atomic": 0.03708890734350362,
"volume": 134.8111971509936,
"volume_molar": 16.237040105347887,
"formula_full": "Tl1 Ag1 Cl3",
"formula_reduced": "TlAgCl3",
"formula_anonymous": "ABC3",
"energy": -15.81578915,
"energy_per_atom": -3.1631578300000003,
"energy_above_hull": null,
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"energy_uncorrected": -13.97378915,
"band_gap": 0.0,
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"total_magnetization": 0.001758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.616000Z",
"spacegroup": 99
},
{
"id": "mp-998609",
"created_at": "2022-09-04T14:45:14.812757Z",
"structure_string": "Cs4 Na4 F12\n1.0\n4.158445 0.000000 0.000000\n0.000000 7.002554 0.000000\n0.000000 0.000000 13.573251\nCs Na F\n4 4 12\ndirect\n0.750000 0.105741 0.670606 Cs\n0.250000 0.894259 0.329394 Cs\n0.750000 0.605741 0.829394 Cs\n0.250000 0.394259 0.170606 Cs\n0.250000 0.134573 0.926086 Na\n0.750000 0.865427 0.073914 Na\n0.250000 0.634573 0.573914 Na\n0.750000 0.365427 0.426086 Na\n0.750000 0.265139 0.988824 F\n0.250000 0.734861 0.011176 F\n0.750000 0.765139 0.511176 F\n0.250000 0.234861 0.488824 F\n0.250000 0.998728 0.088240 F\n0.750000 0.001272 0.911760 F\n0.250000 0.498728 0.411760 F\n0.750000 0.501272 0.588240 F\n0.250000 0.313798 0.789908 F\n0.750000 0.686202 0.210092 F\n0.250000 0.813798 0.710092 F\n0.750000 0.186202 0.289908 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Na",
"F"
],
"chemical_system": "Cs-F-Na",
"density": 3.57761762083351,
"density_atomic": 0.05060095192307068,
"volume": 395.24948128261053,
"volume_molar": 11.90124005800433,
"formula_full": "Cs4 Na4 F12",
"formula_reduced": "CsNaF3",
"formula_anonymous": "ABC3",
"energy": -80.0295673,
"energy_per_atom": -4.001478365,
"energy_above_hull": null,
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"band_gap": 0.0175,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.341000Z",
"spacegroup": 62
},
{
"id": "mp-998608",
"created_at": "2022-09-04T14:45:12.054855Z",
"structure_string": "Tl2 Ag2 Br6\n1.0\n6.573507 -3.840078 0.000000\n6.573507 3.840078 0.000000\n4.330231 0.000000 6.261494\nTl Ag Br\n2 2 6\ndirect\n0.273916 0.273916 0.273916 Tl\n0.773916 0.773916 0.773916 Tl\n0.002450 0.002450 0.002450 Ag\n0.502450 0.502450 0.502450 Ag\n0.807761 0.247668 0.696705 Br\n0.696705 0.807761 0.247668 Br\n0.247668 0.696705 0.807761 Br\n0.307761 0.196705 0.747668 Br\n0.196705 0.747668 0.307761 Br\n0.747668 0.307761 0.196705 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Tl",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Tl",
"density": 5.798882553244007,
"density_atomic": 0.03163405460543297,
"volume": 316.11502618708124,
"volume_molar": 19.036891840496892,
"formula_full": "Tl2 Ag2 Br6",
"formula_reduced": "TlAgBr3",
"formula_anonymous": "ABC3",
"energy": -28.45584166,
"energy_per_atom": -2.845584166,
"energy_above_hull": null,
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"total_magnetization": 0.0025369,
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"updated_at": "2021-11-28T01:36:53.220000Z",
"spacegroup": 161
},
{
"id": "mp-998607",
"created_at": "2022-09-04T14:42:48.748325Z",
"structure_string": "Rb1 Tl1 F3\n1.0\n-0.018344 -4.745899 -0.090565\n-4.749465 0.006318 -0.049288\n0.018174 0.036053 -4.749028\nRb Tl F\n1 1 3\ndirect\n0.991984 0.996498 0.992344 Rb\n0.485986 0.498669 0.494845 Tl\n0.485128 0.998921 0.495011 F\n0.985284 0.508070 0.512691 F\n0.491620 0.497843 0.995107 F\n",
"nsites": 5,
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"elements": [
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"Tl",
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],
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"density": 5.379426316614818,
"density_atomic": 0.046700313079960774,
"volume": 107.06566338086313,
"volume_molar": 12.895289908846705,
"formula_full": "Rb1 Tl1 F3",
"formula_reduced": "RbTlF3",
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"energy": -21.2210051,
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"total_magnetization": 2.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.599000Z",
"spacegroup": 8
},
{
"id": "mp-998606",
"created_at": "2022-09-04T14:44:11.628746Z",
"structure_string": "Rb2 Tl2 Br6\n1.0\n7.124917 -4.114640 0.000000\n7.124917 4.114640 0.000000\n4.748712 0.000000 6.718961\nRb Tl Br\n2 2 6\ndirect\n0.726402 0.726402 0.726402 Rb\n0.226402 0.226402 0.226402 Rb\n0.995387 0.995387 0.995387 Tl\n0.495387 0.495387 0.495387 Tl\n0.755456 0.173320 0.320934 Br\n0.173320 0.320934 0.755456 Br\n0.320934 0.755456 0.173320 Br\n0.820934 0.673320 0.255456 Br\n0.255456 0.820934 0.673320 Br\n0.673320 0.255456 0.820934 Br\n",
"nsites": 10,
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"elements": [
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"density": 4.464296591393343,
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"volume": 393.9524168152756,
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"formula_full": "Rb2 Tl2 Br6",
"formula_reduced": "RbTlBr3",
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"energy": -30.42998968,
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"updated_at": "2021-11-28T01:36:30.071000Z",
"spacegroup": 161
},
{
"id": "mp-998605",
"created_at": "2022-09-04T14:47:24.936763Z",
"structure_string": "Rb1 Pb1 Cl3\n1.0\n4.045231 4.040045 0.000000\n-4.045231 4.040045 0.000000\n0.000000 0.012929 5.713931\nRb Pb Cl\n1 1 3\ndirect\n0.005214 0.005214 0.998873 Rb\n0.504107 0.504107 0.485733 Pb\n0.505607 0.003801 0.483469 Cl\n0.492093 0.492093 0.984842 Cl\n0.003801 0.505607 0.483469 Cl\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "Cl-Pb-Rb",
"density": 3.547779715200581,
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"volume": 186.76458044490604,
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"formula_full": "Rb1 Pb1 Cl3",
"formula_reduced": "RbPbCl3",
"formula_anonymous": "ABC3",
"energy": -19.38193915,
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"updated_at": "2021-11-28T01:38:07.643000Z",
"spacegroup": 8
},
{
"id": "mp-998604",
"created_at": "2022-09-04T14:40:35.072314Z",
"structure_string": "Rb2 Pb2 Cl6\n1.0\n2.167136 -7.227711 0.000000\n2.167136 7.227711 0.000000\n0.000000 0.000000 10.753737\nRb Pb Cl\n2 2 6\ndirect\n0.747808 0.252192 0.750000 Rb\n0.252192 0.747808 0.250000 Rb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.632503 0.367497 0.443931 Cl\n0.367497 0.632503 0.943931 Cl\n0.632503 0.367497 0.056069 Cl\n0.367497 0.632503 0.556069 Cl\n0.074908 0.925092 0.750000 Cl\n0.925092 0.074908 0.250000 Cl\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cl-Pb-Rb",
"density": 3.933732341279314,
"density_atomic": 0.02968408372512193,
"volume": 336.88087166850636,
"volume_molar": 20.287440285392414,
"formula_full": "Rb2 Pb2 Cl6",
"formula_reduced": "RbPbCl3",
"formula_anonymous": "ABC3",
"energy": -39.14520416,
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"updated_at": "2021-11-28T01:35:06.322000Z",
"spacegroup": 63
},
{
"id": "mp-998603",
"created_at": "2022-09-04T14:42:17.775726Z",
"structure_string": "Rb2 Pb2 Br6\n1.0\n2.258004 -7.534092 0.000000\n2.258004 7.534092 0.000000\n0.000000 0.000000 11.342923\nRb Pb Br\n2 2 6\ndirect\n0.745659 0.254341 0.750000 Rb\n0.254341 0.745659 0.250000 Rb\n0.000000 0.000000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.633206 0.366794 0.444759 Br\n0.366794 0.633206 0.944759 Br\n0.633206 0.366794 0.055241 Br\n0.366794 0.633206 0.555241 Br\n0.071701 0.928299 0.750000 Br\n0.928299 0.071701 0.250000 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Br-Pb-Rb",
"density": 4.581313970196658,
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"volume": 385.93183611502013,
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"formula_full": "Rb2 Pb2 Br6",
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"formula_anonymous": "ABC3",
"energy": -35.33220957,
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"updated_at": "2021-11-28T01:35:46.872000Z",
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}
]
}