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{
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"results": [
{
"id": "mp-10401",
"created_at": "2022-09-04T14:48:08.382818Z",
"structure_string": "Tl2 Sn1 F6\n1.0\n3.091306 -5.354300 0.000000\n3.091306 5.354300 0.000000\n0.000000 0.000000 4.965260\nTl Sn F\n2 1 6\ndirect\n0.666667 0.333333 0.311662 Tl\n0.333333 0.666667 0.688338 Tl\n0.000000 0.000000 0.000000 Sn\n0.843551 0.156449 0.775832 F\n0.843551 0.687102 0.775832 F\n0.312898 0.156449 0.775832 F\n0.156449 0.843551 0.224168 F\n0.156449 0.312898 0.224168 F\n0.687102 0.843551 0.224168 F\n",
"nsites": 9,
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"elements": [
"Tl",
"Sn",
"F"
],
"chemical_system": "F-Sn-Tl",
"density": 6.4804735364534585,
"density_atomic": 0.05475525694387554,
"volume": 164.36777950334618,
"volume_molar": 10.99828782864215,
"formula_full": "Tl2 Sn1 F6",
"formula_reduced": "Tl2SnF6",
"formula_anonymous": "AB2C6",
"energy": -43.16261147,
"energy_per_atom": -4.795845718888889,
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"updated_at": "2021-11-28T01:38:26.725000Z",
"spacegroup": 164
},
{
"id": "mp-1216905",
"created_at": "2022-09-04T14:48:08.384092Z",
"structure_string": "U2 Si3 Pd1\n1.0\n0.000000 0.000000 -3.798579\n-2.069451 -3.582097 0.000000\n-6.201539 3.578120 0.000000\nU Si Pd\n2 3 1\ndirect\n0.000000 0.999948 0.989307 U\n0.000000 0.499910 0.512351 U\n0.500000 0.499848 0.832835 Si\n0.500000 0.500128 0.158032 Si\n0.500000 0.000040 0.673075 Si\n0.500000 0.999925 0.334400 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Si",
"Pd"
],
"chemical_system": "Pd-Si-U",
"density": 9.840259849869625,
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"volume": 112.5110924197448,
"volume_molar": 11.292627260217872,
"formula_full": "U2 Si3 Pd1",
"formula_reduced": "U2Si3Pd",
"formula_anonymous": "AB2C3",
"energy": -46.31783417,
"energy_per_atom": -7.719639028333333,
"energy_above_hull": null,
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"energy_uncorrected": -46.53083417,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:32.503000Z",
"spacegroup": 25
},
{
"id": "mp-1042238",
"created_at": "2022-09-04T14:48:08.398624Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n1.699793 6.717632 0.000000\n-1.699793 6.717632 0.000000\n0.000000 4.026193 9.661399\nMg Bi O\n2 4 8\ndirect\n0.261927 0.261927 0.743980 Mg\n0.738073 0.738073 0.256020 Mg\n0.617613 0.617613 0.606572 Bi\n0.115676 0.115676 0.083588 Bi\n0.884324 0.884324 0.916412 Bi\n0.382387 0.382387 0.393428 Bi\n0.894537 0.894537 0.250212 O\n0.408276 0.408276 0.767351 O\n0.591724 0.591724 0.232649 O\n0.105463 0.105463 0.749788 O\n0.216656 0.216656 0.399777 O\n0.728519 0.728519 0.897221 O\n0.783344 0.783344 0.600223 O\n0.271481 0.271481 0.102779 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 7.62032274352411,
"density_atomic": 0.06345206734240176,
"volume": 220.6389891830131,
"volume_molar": 9.490850357173015,
"formula_full": "Mg2 Bi4 O8",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -86.32209902999999,
"energy_per_atom": -6.165864216428571,
"energy_above_hull": null,
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"energy_uncorrected": -80.82609903,
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"total_magnetization": 0.0039222,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.945000Z",
"spacegroup": 12
},
{
"id": "mp-1215020",
"created_at": "2022-09-04T14:48:08.411906Z",
"structure_string": "Al4 Zn78 Pd18\n1.0\n0.000000 9.101656 9.101656\n9.101656 0.000000 9.101656\n9.101656 9.101656 0.000000\nAl Zn Pd\n4 78 18\ndirect\n0.944822 0.944822 0.944822 Al\n0.944822 0.944822 0.165533 Al\n0.944822 0.165533 0.944822 Al\n0.165533 0.944822 0.944822 Al\n0.308199 0.308199 0.308199 Zn\n0.308199 0.308199 0.075404 Zn\n0.308199 0.075404 0.308199 Zn\n0.075404 0.308199 0.308199 Zn\n0.778028 0.778028 0.030526 Zn\n0.778028 0.778028 0.413419 Zn\n0.030526 0.413419 0.778028 Zn\n0.030526 0.778028 0.778028 Zn\n0.413419 0.030526 0.778028 Zn\n0.413419 0.778028 0.778028 Zn\n0.778028 0.030526 0.413419 Zn\n0.778028 0.413419 0.030526 Zn\n0.778028 0.030526 0.778028 Zn\n0.413419 0.778028 0.030526 Zn\n0.030526 0.778028 0.413419 Zn\n0.778028 0.413419 0.778028 Zn\n0.069403 0.430597 0.430597 Zn\n0.430597 0.069403 0.069403 Zn\n0.430597 0.069403 0.430597 Zn\n0.069403 0.430597 0.069403 Zn\n0.430597 0.430597 0.069403 Zn\n0.069403 0.069403 0.430597 Zn\n0.519861 0.519861 0.168774 Zn\n0.519861 0.519861 0.791504 Zn\n0.168774 0.791504 0.519861 Zn\n0.168774 0.519861 0.519861 Zn\n0.791504 0.168774 0.519861 Zn\n0.791504 0.519861 0.519861 Zn\n0.519861 0.168774 0.791504 Zn\n0.519861 0.791504 0.168774 Zn\n0.519861 0.168774 0.519861 Zn\n0.791504 0.519861 0.168774 Zn\n0.168774 0.519861 0.791504 Zn\n0.519861 0.791504 0.519861 Zn\n0.554116 0.554116 0.554116 Zn\n0.554116 0.554116 0.337652 Zn\n0.554116 0.337652 0.554116 Zn\n0.337652 0.554116 0.554116 Zn\n0.024266 0.024266 0.687916 Zn\n0.024266 0.024266 0.263551 Zn\n0.687916 0.263551 0.024266 Zn\n0.687916 0.024266 0.024266 Zn\n0.263551 0.687916 0.024266 Zn\n0.263551 0.024266 0.024266 Zn\n0.024266 0.687916 0.263551 Zn\n0.024266 0.263551 0.687916 Zn\n0.024266 0.687916 0.024266 Zn\n0.263551 0.024266 0.687916 Zn\n0.687916 0.024266 0.263551 Zn\n0.024266 0.263551 0.024266 Zn\n0.678229 0.321771 0.321771 Zn\n0.321771 0.678229 0.678229 Zn\n0.321771 0.678229 0.321771 Zn\n0.678229 0.321771 0.678229 Zn\n0.321771 0.321771 0.678229 Zn\n0.678229 0.678229 0.321771 Zn\n0.264392 0.264392 0.553052 Zn\n0.264392 0.264392 0.918164 Zn\n0.553052 0.918164 0.264392 Zn\n0.553052 0.264392 0.264392 Zn\n0.918164 0.553052 0.264392 Zn\n0.918164 0.264392 0.264392 Zn\n0.264392 0.553052 0.918164 Zn\n0.264392 0.918164 0.553052 Zn\n0.264392 0.553052 0.264392 Zn\n0.918164 0.264392 0.553052 Zn\n0.553052 0.264392 0.918164 Zn\n0.264392 0.918164 0.264392 Zn\n0.803302 0.803302 0.803302 Zn\n0.803302 0.803302 0.590093 Zn\n0.803302 0.590093 0.803302 Zn\n0.590093 0.803302 0.803302 Zn\n0.929245 0.570755 0.570755 Zn\n0.570755 0.929245 0.929245 Zn\n0.570755 0.929245 0.570755 Zn\n0.929245 0.570755 0.929245 Zn\n0.570755 0.570755 0.929245 Zn\n0.929245 0.929245 0.570755 Zn\n0.411239 0.411239 0.411239 Pd\n0.411239 0.411239 0.766284 Pd\n0.411239 0.766284 0.411239 Pd\n0.766284 0.411239 0.411239 Pd\n0.166435 0.166435 0.166435 Pd\n0.166435 0.166435 0.500696 Pd\n0.166435 0.500696 0.166435 Pd\n0.500696 0.166435 0.166435 Pd\n0.176272 0.823728 0.823728 Pd\n0.823728 0.176272 0.176272 Pd\n0.823728 0.176272 0.823728 Pd\n0.176272 0.823728 0.176272 Pd\n0.823728 0.823728 0.176272 Pd\n0.176272 0.176272 0.823728 Pd\n0.662506 0.662506 0.662506 Pd\n0.662506 0.662506 0.012482 Pd\n0.662506 0.012482 0.662506 Pd\n0.012482 0.662506 0.662506 Pd\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Pd"
],
"chemical_system": "Al-Pd-Zn",
"density": 7.846326531561475,
"density_atomic": 0.06631453868114759,
"volume": 1507.9649499006284,
"volume_molar": 9.081177189447935,
"formula_full": "Al4 Zn78 Pd18",
"formula_reduced": "Al2(Zn13Pd3)3",
"formula_anonymous": "A2B9C39",
"energy": -236.67232345,
"energy_per_atom": -2.3667232344999998,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -236.67232345,
"band_gap": 0.0,
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"total_magnetization": 0.3236063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.785000Z",
"spacegroup": 216
},
{
"id": "mp-1211940",
"created_at": "2022-09-04T14:48:08.412036Z",
"structure_string": "K8 Li8 W8 O40\n1.0\n7.733018 0.000000 0.000000\n0.000000 10.991453 0.000000\n0.000000 0.000000 12.659719\nK Li W O\n8 8 8 40\ndirect\n0.194368 0.795707 0.872687 K\n0.805632 0.204293 0.127313 K\n0.305632 0.295707 0.127313 K\n0.805632 0.704293 0.372687 K\n0.694368 0.704293 0.872687 K\n0.194368 0.295707 0.627313 K\n0.694368 0.204293 0.627313 K\n0.305632 0.795707 0.372687 K\n0.008943 0.582093 0.674658 Li\n0.991057 0.417907 0.325342 Li\n0.491057 0.082093 0.325342 Li\n0.991057 0.917907 0.174658 Li\n0.508943 0.917907 0.674658 Li\n0.008943 0.082093 0.825342 Li\n0.508943 0.417907 0.825342 Li\n0.491057 0.582093 0.174658 Li\n0.438070 0.621910 0.624187 W\n0.561930 0.378090 0.375813 W\n0.061930 0.121910 0.375813 W\n0.561930 0.878090 0.124187 W\n0.938070 0.878090 0.624187 W\n0.438070 0.121910 0.875813 W\n0.938070 0.378090 0.875813 W\n0.061930 0.621910 0.124187 W\n0.222735 0.561881 0.597896 O\n0.777265 0.438119 0.402104 O\n0.277265 0.061881 0.402104 O\n0.777265 0.938119 0.097896 O\n0.722735 0.938119 0.597896 O\n0.222735 0.061881 0.902104 O\n0.722735 0.438119 0.902104 O\n0.277265 0.561881 0.097896 O\n0.036215 0.834329 0.501456 O\n0.963785 0.165671 0.498544 O\n0.463785 0.334329 0.498544 O\n0.963785 0.665671 0.001456 O\n0.536215 0.665671 0.501456 O\n0.036215 0.334329 0.998544 O\n0.536215 0.165671 0.998544 O\n0.463785 0.834329 0.001456 O\n0.069713 0.988965 0.696998 O\n0.930287 0.011035 0.303002 O\n0.430287 0.488965 0.303002 O\n0.930287 0.511035 0.196998 O\n0.569713 0.511035 0.696998 O\n0.069713 0.488965 0.803002 O\n0.569713 0.011035 0.803002 O\n0.430287 0.988965 0.196998 O\n0.341168 0.546856 0.890652 O\n0.658832 0.453144 0.109348 O\n0.158832 0.046856 0.109348 O\n0.658832 0.953144 0.390652 O\n0.841168 0.953144 0.890652 O\n0.341168 0.046856 0.609348 O\n0.841168 0.453144 0.609348 O\n0.158832 0.546856 0.390652 O\n0.421806 0.756735 0.707620 O\n0.578194 0.243265 0.292380 O\n0.078194 0.256735 0.292380 O\n0.578194 0.743265 0.207620 O\n0.921806 0.743265 0.707620 O\n0.421806 0.256735 0.792380 O\n0.921806 0.243265 0.792380 O\n0.078194 0.756735 0.207620 O\n",
"nsites": 64,
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"elements": [
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"Li",
"W",
"O"
],
"chemical_system": "K-Li-O-W",
"density": 3.825597297012046,
"density_atomic": 0.059477373188317036,
"volume": 1076.039451126455,
"volume_molar": 10.12509537186977,
"formula_full": "K8 Li8 W8 O40",
"formula_reduced": "KLiWO5",
"formula_anonymous": "ABCD5",
"energy": -438.22938358,
"energy_per_atom": -6.8473341184375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:28.055000Z",
"spacegroup": 61
},
{
"id": "mp-1228906",
"created_at": "2022-09-04T14:48:08.415784Z",
"structure_string": "Al1 Cr1 Fe2\n1.0\n2.822781 0.000000 0.000000\n0.000000 2.822781 0.000000\n0.000000 0.000000 5.725798\nAl Cr Fe\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.241164 Fe\n0.500000 0.500000 0.758836 Fe\n",
"nsites": 4,
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"elements": [
"Al",
"Cr",
"Fe"
],
"chemical_system": "Al-Cr-Fe",
"density": 6.939620028014657,
"density_atomic": 0.08767375303102246,
"volume": 45.623688523800745,
"volume_molar": 6.868806857018118,
"formula_full": "Al1 Cr1 Fe2",
"formula_reduced": "AlCrFe2",
"formula_anonymous": "ABC2",
"energy": -30.96678244,
"energy_per_atom": -7.74169561,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:26.623000Z",
"spacegroup": 123
},
{
"id": "mp-759149",
"created_at": "2022-09-04T14:48:08.425589Z",
"structure_string": "Li6 Cr2 Co6 O16\n1.0\n2.915801 -5.050364 0.000023\n8.780253 5.069331 -0.035060\n-2.935928 1.671811 4.862498\nLi Cr Co O\n6 2 6 16\ndirect\n0.249663 0.750010 0.500085 Li\n0.749572 0.249991 0.499917 Li\n0.999453 0.500320 0.499408 Li\n0.500325 0.000101 0.500490 Li\n0.500042 0.499682 0.500592 Li\n0.999837 0.999894 0.499507 Li\n0.002699 0.999997 0.000007 Cr\n0.498293 0.500001 0.999992 Cr\n0.501151 0.999998 0.000002 Co\n0.249272 0.750219 0.999858 Co\n0.249411 0.249782 0.000152 Co\n0.999423 0.500003 0.999999 Co\n0.749330 0.249983 0.999760 Co\n0.749575 0.750015 0.000228 Co\n0.107955 0.382001 0.214607 O\n0.607703 0.882281 0.214662 O\n0.393042 0.117714 0.785337 O\n0.893365 0.617999 0.785386 O\n0.390800 0.631964 0.776822 O\n0.885644 0.131938 0.776534 O\n0.109128 0.868064 0.223489 O\n0.613965 0.368036 0.223156 O\n0.869782 0.613918 0.214124 O\n0.371999 0.114813 0.215411 O\n0.156596 0.885195 0.784596 O\n0.655658 0.386090 0.785867 O\n0.343558 0.615012 0.215133 O\n0.843999 0.113812 0.213685 O\n0.630325 0.886183 0.786320 O\n0.128436 0.384984 0.784874 O\n",
"nsites": 30,
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"elements": [
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"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.367426103186563,
"density_atomic": 0.10447677828919183,
"volume": 287.14514834061947,
"volume_molar": 5.764095006194303,
"formula_full": "Li6 Cr2 Co6 O16",
"formula_reduced": "Li3CrCo3O8",
"formula_anonymous": "AB3C3D8",
"energy": -205.88240849,
"energy_per_atom": -6.862746949666667,
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"updated_at": "2021-11-28T01:38:29.218000Z",
"spacegroup": 12
},
{
"id": "mp-1112422",
"created_at": "2022-09-04T14:48:08.426855Z",
"structure_string": "K2 Nd1 Au1 Cl6\n1.0\n0.000000 5.463286 5.463286\n5.463286 0.000000 5.463286\n5.463286 5.463286 0.000000\nK Nd Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Au\n0.750774 0.249226 0.249226 Cl\n0.249226 0.249226 0.750774 Cl\n0.249226 0.750774 0.750774 Cl\n0.249226 0.750774 0.249226 Cl\n0.750774 0.249226 0.750774 Cl\n0.750774 0.750774 0.249226 Cl\n",
"nsites": 10,
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"elements": [
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"Nd",
"Au",
"Cl"
],
"chemical_system": "Au-Cl-K-Nd",
"density": 3.2185406744441685,
"density_atomic": 0.030662544802223978,
"volume": 326.1307913123601,
"volume_molar": 19.640055314532173,
"formula_full": "K2 Nd1 Au1 Cl6",
"formula_reduced": "K2NdAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.11402366,
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"updated_at": "2021-11-28T01:38:28.452000Z",
"spacegroup": 225
},
{
"id": "mp-18903",
"created_at": "2022-09-04T14:48:08.428631Z",
"structure_string": "Sr2 Cd1 W1 O6\n1.0\n0.000000 4.177474 4.177474\n4.177474 0.000000 4.177474\n4.177474 4.177474 0.000000\nSr Cd W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 W\n0.767642 0.232358 0.767642 O\n0.232358 0.232358 0.767642 O\n0.767642 0.767642 0.232358 O\n0.767642 0.232358 0.232358 O\n0.232358 0.767642 0.232358 O\n0.232358 0.767642 0.767642 O\n",
"nsites": 10,
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"elements": [
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"Cd",
"W",
"O"
],
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