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{
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{
"id": "mp-1097166",
"created_at": "2022-09-04T14:46:35.317995Z",
"structure_string": "Li1 Zn1 Ga2\n1.0\n-5.198101 5.240095 7.403939\n5.198101 -5.240095 7.403939\n5.198101 5.240095 -7.403939\nLi Zn Ga\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Zn\n0.000000 0.256056 0.256056 Ga\n0.000000 0.743944 0.743944 Ga\n",
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{
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"updated_at": "2021-11-28T01:37:43.056000Z",
"spacegroup": 185
},
{
"id": "mp-1191080",
"created_at": "2022-09-04T14:46:35.323042Z",
"structure_string": "Cr4 N4 O14\n1.0\n3.923120 6.860574 0.000000\n-3.923120 6.860574 0.000000\n0.000000 0.415193 8.018217\nCr N O\n4 4 14\ndirect\n0.069032 0.730936 0.857072 Cr\n0.269064 0.930968 0.642928 Cr\n0.930968 0.269064 0.142928 Cr\n0.730936 0.069032 0.357072 Cr\n0.798044 0.490847 0.655956 N\n0.509153 0.201956 0.844044 N\n0.201956 0.509153 0.344044 N\n0.490847 0.798044 0.155956 N\n0.239218 0.640015 0.997029 O\n0.359985 0.760782 0.502971 O\n0.760782 0.359985 0.002971 O\n0.640015 0.239218 0.497029 O\n0.857339 0.792392 0.944943 O\n0.207608 0.142661 0.555057 O\n0.142661 0.207608 0.055057 O\n0.792392 0.857339 0.444943 O\n0.129597 0.551876 0.726081 O\n0.448124 0.870403 0.773919 O\n0.870403 0.448124 0.273919 O\n0.551876 0.129597 0.226081 O\n0.062783 0.937217 0.750000 O\n0.937217 0.062783 0.250000 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Cr-N-O",
"density": 1.8774637676638566,
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"volume": 431.6182969637324,
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"formula_full": "Cr4 N4 O14",
"formula_reduced": "Cr2N2O7",
"formula_anonymous": "A2B2C7",
"energy": -140.9962804,
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"updated_at": "2021-11-28T01:37:36.765000Z",
"spacegroup": 15
},
{
"id": "mp-675723",
"created_at": "2022-09-04T14:46:35.323952Z",
"structure_string": "Nb2 Hg4 F12\n1.0\n5.338533 5.325395 0.000000\n-5.338533 5.325395 0.000000\n0.000000 5.117279 6.143375\nNb Hg F\n2 4 12\ndirect\n0.375190 0.624810 0.250000 Nb\n0.624810 0.375190 0.750000 Nb\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.500000 0.000000 0.500000 Hg\n0.555463 0.805354 0.253919 F\n0.193091 0.806909 0.250000 F\n0.528902 0.781369 0.935782 F\n0.781369 0.528902 0.435782 F\n0.556710 0.443290 0.250000 F\n0.194646 0.444537 0.246081 F\n0.805354 0.555463 0.753919 F\n0.443290 0.556710 0.750000 F\n0.218631 0.471098 0.564218 F\n0.471098 0.218631 0.064218 F\n0.806909 0.193091 0.750000 F\n0.444537 0.194646 0.746081 F\n",
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"elements": [
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"density": 5.781316519240349,
"density_atomic": 0.051530187837018925,
"volume": 349.3098076205522,
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"formula_full": "Nb2 Hg4 F12",
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"formula_anonymous": "AB2C6",
"energy": -88.94005272999999,
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"updated_at": "2021-11-28T01:37:42.273000Z",
"spacegroup": 15
},
{
"id": "mp-1213109",
"created_at": "2022-09-04T14:46:35.034212Z",
"structure_string": "Dy6 Sb8 Pd16\n1.0\n0.000000 6.632807 6.632807\n6.632807 0.000000 6.632807\n6.632807 6.632807 0.000000\nDy Sb Pd\n6 8 16\ndirect\n0.724463 0.275537 0.275537 Dy\n0.275537 0.724463 0.724463 Dy\n0.275537 0.724463 0.275537 Dy\n0.724463 0.275537 0.724463 Dy\n0.275537 0.275537 0.724463 Dy\n0.724463 0.724463 0.275537 Dy\n0.000000 0.000000 0.000000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.118805 0.118805 0.118805 Pd\n0.881195 0.881195 0.881195 Pd\n0.118805 0.118805 0.643585 Pd\n0.118805 0.643585 0.118805 Pd\n0.881195 0.881195 0.356415 Pd\n0.881195 0.356415 0.881195 Pd\n0.643585 0.118805 0.118805 Pd\n0.356415 0.881195 0.881195 Pd\n0.333573 0.333573 0.333573 Pd\n0.666427 0.666427 0.666427 Pd\n0.333573 0.333573 0.999281 Pd\n0.333573 0.999281 0.333573 Pd\n0.666427 0.666427 0.000719 Pd\n0.666427 0.000719 0.666427 Pd\n0.999281 0.333573 0.333573 Pd\n0.000719 0.666427 0.666427 Pd\n",
"nsites": 30,
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"elements": [
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"Sb",
"Pd"
],
"chemical_system": "Dy-Pd-Sb",
"density": 10.390441574593169,
"density_atomic": 0.05140426782056511,
"volume": 583.6091295905593,
"volume_molar": 11.715254424051428,
"formula_full": "Dy6 Sb8 Pd16",
"formula_reduced": "Dy3(SbPd2)4",
"formula_anonymous": "A3B4C8",
"energy": -168.59241341,
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"updated_at": "2021-11-28T01:37:36.075000Z",
"spacegroup": 225
},
{
"id": "mp-1027976",
"created_at": "2022-09-04T14:46:35.038935Z",
"structure_string": "Mg14 Zn1 Si1\n1.0\n6.227078 -0.022353 0.000000\n-3.132897 5.426337 0.000000\n0.000000 0.000000 10.260669\nMg Zn Si\n14 1 1\ndirect\n0.169964 0.334981 0.625000 Mg\n0.168689 0.834344 0.625000 Mg\n0.671275 0.334970 0.125000 Mg\n0.665370 0.333568 0.625000 Mg\n0.671275 0.836303 0.125000 Mg\n0.665370 0.831801 0.625000 Mg\n0.328488 0.164040 0.365618 Mg\n0.328488 0.164040 0.884382 Mg\n0.328488 0.664449 0.365618 Mg\n0.328488 0.664449 0.884382 Mg\n0.835974 0.167988 0.374794 Mg\n0.835974 0.167988 0.875206 Mg\n0.836881 0.668441 0.372822 Mg\n0.836881 0.668441 0.877178 Mg\n0.163225 0.331612 0.125000 Zn\n0.165170 0.832584 0.125000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.081792115673296,
"density_atomic": 0.046243877156291975,
"volume": 345.9917503440351,
"volume_molar": 13.022568889815986,
"formula_full": "Mg14 Zn1 Si1",
"formula_reduced": "Mg14ZnSi",
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"updated_at": "2021-11-28T01:37:39.915000Z",
"spacegroup": 38
},
{
"id": "mp-1021380",
"created_at": "2022-09-04T14:46:35.041623Z",
"structure_string": "Mg12 Cd2 Sn2\n1.0\n5.079155 0.000000 0.000000\n0.000000 6.598577 0.000000\n0.000000 0.000000 10.893112\nMg Cd Sn\n12 2 2\ndirect\n0.500000 0.250207 0.083727 Mg\n0.500000 0.749793 0.083727 Mg\n0.000000 0.254550 0.917572 Mg\n0.000000 0.745450 0.917572 Mg\n0.000000 0.500000 0.164151 Mg\n0.000000 0.500000 0.666991 Mg\n0.500000 0.750207 0.583727 Mg\n0.500000 0.249793 0.583727 Mg\n0.000000 0.754550 0.417572 Mg\n0.000000 0.245450 0.417572 Mg\n0.000000 0.000000 0.664151 Mg\n0.000000 0.000000 0.166991 Mg\n0.500000 0.500000 0.833274 Cd\n0.500000 0.000000 0.333274 Cd\n0.500000 0.500000 0.332990 Sn\n0.500000 0.000000 0.832990 Sn\n",
"nsites": 16,
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"volume": 365.0847767848851,
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"formula_full": "Mg12 Cd2 Sn2",
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{
"id": "mp-1222543",
"created_at": "2022-09-04T14:46:35.044126Z",
"structure_string": "Li1 Co2 O3\n1.0\n-1.467987 2.084110 4.439076\n1.467987 -2.084110 4.439076\n1.467987 2.084110 -4.439076\nLi Co O\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.664993 0.664993 0.000000 Co\n0.335007 0.335007 0.000000 Co\n0.500000 0.000000 0.500000 O\n0.178823 0.678823 0.500000 O\n0.821177 0.321177 0.500000 O\n",
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"formula_full": "Li1 Co2 O3",
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"spacegroup": 71
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{
"id": "mp-768488",
"created_at": "2022-09-04T14:46:35.089957Z",
"structure_string": "Li6 Mn2 B10 O20\n1.0\n6.987640 0.000000 0.000000\n-3.350050 -6.361312 0.000000\n-3.351953 0.017286 -8.852411\nLi Mn B O\n6 2 10 20\ndirect\n0.221280 0.491679 0.755360 Li\n0.799129 0.987830 0.839751 Li\n0.025859 0.819212 0.533158 Li\n0.974141 0.180788 0.466842 Li\n0.200871 0.012170 0.160249 Li\n0.778720 0.508321 0.244640 Li\n0.223076 0.479379 0.120396 Mn\n0.776924 0.520621 0.879604 Mn\n0.304504 0.183944 0.924804 B\n0.406623 0.134333 0.705473 B\n0.362190 0.242393 0.430932 B\n0.220059 0.828135 0.863212 B\n0.739858 0.277127 0.600028 B\n0.260142 0.722873 0.399972 B\n0.779941 0.171865 0.136788 B\n0.637810 0.757607 0.569068 B\n0.593377 0.865667 0.294527 B\n0.695496 0.816056 0.075196 B\n0.267387 0.290194 0.004913 O\n0.270390 0.155744 0.549767 O\n0.405165 0.269648 0.810456 O\n0.220775 0.246774 0.292336 O\n0.135870 0.619632 0.894020 O\n0.649616 0.206916 0.722282 O\n0.052637 0.699094 0.381493 O\n0.700156 0.091421 0.258482 O\n0.596930 0.313583 0.460773 O\n0.767392 0.032559 0.042452 O\n0.232608 0.967441 0.957548 O\n0.403070 0.686417 0.539227 O\n0.299844 0.908579 0.741518 O\n0.947363 0.300906 0.618507 O\n0.350384 0.793084 0.277718 O\n0.864130 0.380368 0.105980 O\n0.779225 0.753226 0.707664 O\n0.594835 0.730352 0.189544 O\n0.729610 0.844256 0.450233 O\n0.732613 0.709806 0.995087 O\n",
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"volume": 393.4946102213488,
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"formula_full": "Li6 Mn2 B10 O20",
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{
"id": "mp-1226579",
"created_at": "2022-09-04T14:46:35.092178Z",
"structure_string": "Ce2 Si2 Ge2\n1.0\n4.157121 0.000000 0.000000\n0.000000 4.099120 0.000000\n2.078560 2.049560 7.459105\nCe Si Ge\n2 2 2\ndirect\n0.755257 0.255257 0.489486 Ce\n0.994743 0.994743 0.010514 Ce\n0.336488 0.836488 0.327023 Si\n0.413512 0.413512 0.172977 Si\n0.171817 0.671817 0.656367 Ge\n0.578183 0.578183 0.843633 Ge\n",
"nsites": 6,
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"formula_full": "Ce2 Si2 Ge2",
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{
"id": "mp-14190",
"created_at": "2022-09-04T14:46:35.190032Z",
"structure_string": "Nd3 P3 O12\n1.0\n3.583708 -6.207165 0.000000\n3.583708 6.207165 0.000000\n0.000000 0.000000 6.401899\nNd P O\n3 3 12\ndirect\n0.000000 0.500000 0.666667 Nd\n0.500000 0.500000 0.333333 Nd\n0.500000 0.000000 0.000000 Nd\n0.000000 0.500000 0.166667 P\n0.500000 0.500000 0.833333 P\n0.500000 0.000000 0.500000 P\n0.445988 0.308902 0.982397 O\n0.691098 0.137087 0.649064 O\n0.862913 0.554012 0.315730 O\n0.137087 0.445988 0.315730 O\n0.554012 0.862913 0.350936 O\n0.554012 0.691098 0.982397 O\n0.445988 0.137087 0.350936 O\n0.308902 0.445988 0.684270 O\n0.137087 0.691098 0.017603 O\n0.862913 0.308902 0.017603 O\n0.691098 0.554012 0.684270 O\n0.308902 0.862913 0.649064 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"P",
"O"
],
"chemical_system": "Nd-O-P",
"density": 4.183994133963382,
"density_atomic": 0.06319864763018344,
"volume": 284.81622115286,
"volume_molar": 9.528907636187848,
"formula_full": "Nd3 P3 O12",
"formula_reduced": "NdPO4",
"formula_anonymous": "ABC4",
"energy": -151.99554312,
"energy_per_atom": -8.44419684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.75154312,
"band_gap": 5.3095,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.791000Z",
"spacegroup": 180
},
{
"id": "mp-974950",
"created_at": "2022-09-04T14:46:35.200597Z",
"structure_string": "Rb3 Li1\n1.0\n0.000000 5.149709 5.149709\n5.149709 0.000000 5.149709\n5.149709 5.149709 0.000000\nRb Li\n3 1\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Li\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Li"
],
"chemical_system": "Li-Rb",
"density": 1.6010139776639574,
"density_atomic": 0.014644748907592878,
"volume": 273.13544433159353,
"volume_molar": 41.12150230775001,
"formula_full": "Rb3 Li1",
"formula_reduced": "Rb3Li",
"formula_anonymous": "AB3",
"energy": -4.27645016,
"energy_per_atom": -1.06911254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.27645016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.668000Z",
"spacegroup": 225
}
]
}