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{
"id": "mp-1104639",
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{
"id": "mp-1104641",
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{
"id": "mp-1104648",
"created_at": "2022-09-04T14:47:19.471231Z",
"structure_string": "Na2 Cu1 Se2 O10\n1.0\n5.604075 0.000000 0.000000\n-2.580604 6.020906 0.000000\n-1.693521 -2.390832 6.554771\nNa Cu Se O\n2 1 2 10\ndirect\n0.836812 0.212895 0.762750 Na\n0.163188 0.787105 0.237250 Na\n0.500000 0.500000 0.500000 Cu\n0.860798 0.148857 0.262897 Se\n0.139202 0.851143 0.737103 Se\n0.835413 0.752890 0.529438 O\n0.164587 0.247110 0.470562 O\n0.921887 0.351763 0.144201 O\n0.078113 0.648237 0.855799 O\n0.790072 0.888588 0.114062 O\n0.209928 0.111412 0.885938 O\n0.626398 0.143095 0.369069 O\n0.373602 0.856905 0.630931 O\n0.625832 0.485062 0.743183 O\n0.374168 0.514938 0.256817 O\n",
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"formula_full": "Na2 Cu1 Se2 O10",
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{
"id": "mp-1104651",
"created_at": "2022-09-04T14:42:10.668777Z",
"structure_string": "Li1 Mo6 Se8\n1.0\n4.745450 -4.859183 0.000000\n4.745450 4.859183 0.000000\n-0.230192 0.000000 6.788075\nLi Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.768383 0.583327 0.449200 Mo\n0.449200 0.768383 0.583327 Mo\n0.583327 0.449200 0.768383 Mo\n0.231617 0.416673 0.550800 Mo\n0.550800 0.231617 0.416673 Mo\n0.416673 0.550800 0.231617 Mo\n0.776429 0.776429 0.776429 Se\n0.223571 0.223571 0.223571 Se\n0.256161 0.619052 0.873949 Se\n0.873949 0.256161 0.619052 Se\n0.619052 0.873949 0.256161 Se\n0.743839 0.380948 0.126051 Se\n0.126051 0.743839 0.380948 Se\n0.380948 0.126051 0.743839 Se\n",
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"formula_full": "Li1 Mo6 Se8",
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{
"id": "mp-1104652",
"created_at": "2022-09-04T14:42:00.041275Z",
"structure_string": "Nd10 Co4\n1.0\n3.259674 8.288798 0.000000\n-3.259674 8.288798 0.000000\n0.000000 0.806506 7.039328\nNd Co\n10 4\ndirect\n0.016379 0.795139 0.913421 Nd\n0.204861 0.983621 0.586579 Nd\n0.983621 0.204861 0.086579 Nd\n0.795139 0.016379 0.413421 Nd\n0.354891 0.215017 0.817052 Nd\n0.784983 0.645109 0.682948 Nd\n0.645109 0.784983 0.182948 Nd\n0.215017 0.354891 0.317052 Nd\n0.572311 0.427689 0.750000 Nd\n0.427689 0.572311 0.250000 Nd\n0.178473 0.598996 0.574890 Co\n0.401004 0.821527 0.925110 Co\n0.821527 0.401004 0.425110 Co\n0.598996 0.178473 0.074890 Co\n",
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"formula_full": "Nd10 Co4",
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"formula_anonymous": "A2B5",
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{
"id": "mp-1104653",
"created_at": "2022-09-04T14:41:45.213904Z",
"structure_string": "Er6 Fe2 Ge6\n1.0\n2.030700 -5.194474 0.000000\n2.030700 5.194474 0.000000\n0.000000 0.000000 13.494208\nEr Fe Ge\n6 2 6\ndirect\n0.792065 0.207935 0.399608 Er\n0.207935 0.792065 0.600392 Er\n0.792065 0.207935 0.100392 Er\n0.207935 0.792065 0.899608 Er\n0.506496 0.493504 0.250000 Er\n0.493504 0.506496 0.750000 Er\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.074581 0.925419 0.407948 Ge\n0.925419 0.074581 0.592052 Ge\n0.074581 0.925419 0.092052 Ge\n0.925419 0.074581 0.907948 Ge\n0.227319 0.772681 0.250000 Ge\n0.772681 0.227319 0.750000 Ge\n",
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"density": 9.047314221469604,
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"formula_full": "Er6 Fe2 Ge6",
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{
"id": "mp-1104655",
"created_at": "2022-09-04T14:40:55.012805Z",
"structure_string": "Tm3 Ga8 Rh3\n1.0\n-2.091556 4.954976 6.092108\n2.091556 -4.954976 6.092108\n2.091556 4.954976 -6.092108\nTm Ga Rh\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Tm\n0.171495 0.171495 0.000000 Tm\n0.828505 0.828505 0.000000 Tm\n0.088136 0.374310 0.713826 Ga\n0.911864 0.625690 0.286174 Ga\n0.660484 0.374310 0.286174 Ga\n0.339516 0.625690 0.713826 Ga\n0.791780 0.164292 0.627488 Ga\n0.208220 0.835708 0.372512 Ga\n0.536803 0.164292 0.372512 Ga\n0.463197 0.835708 0.627488 Ga\n0.000000 0.500000 0.500000 Rh\n0.786833 0.000000 0.786833 Rh\n0.213167 0.000000 0.213167 Rh\n",
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"formula_full": "Tm3 Ga8 Rh3",
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"updated_at": "2021-11-28T01:34:59.341000Z",
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{
"id": "mp-1104657",
"created_at": "2022-09-04T14:46:01.106987Z",
"structure_string": "Eu2 In4 Se8\n1.0\n3.440485 -5.600911 0.000000\n3.440485 5.600911 0.000000\n0.000000 0.000000 11.265267\nEu In Se\n2 4 8\ndirect\n0.500000 0.500000 0.750000 Eu\n0.500000 0.500000 0.250000 Eu\n0.771076 0.230564 0.500000 In\n0.228924 0.769436 0.500000 In\n0.769436 0.228924 0.000000 In\n0.230564 0.771076 0.000000 In\n0.356857 0.207455 0.500000 Se\n0.643143 0.792545 0.500000 Se\n0.792545 0.643143 0.000000 Se\n0.207455 0.356857 0.000000 Se\n0.500000 0.000000 0.822691 Se\n0.000000 0.500000 0.677309 Se\n0.500000 0.000000 0.177309 Se\n0.000000 0.500000 0.322691 Se\n",
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{
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"structure_string": "Sm2 Re8 Si4\n1.0\n7.456197 0.000000 0.000000\n0.000000 7.456197 0.000000\n0.000000 0.000000 4.152680\nSm Re Si\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.593199 0.157285 0.500000 Re\n0.406801 0.842715 0.500000 Re\n0.093199 0.342715 0.000000 Re\n0.906801 0.657285 0.000000 Re\n0.157285 0.593199 0.500000 Re\n0.842715 0.406801 0.500000 Re\n0.342715 0.093199 0.000000 Re\n0.657285 0.906801 0.000000 Re\n0.709231 0.709231 0.500000 Si\n0.290769 0.290769 0.500000 Si\n0.209231 0.790769 0.000000 Si\n0.790769 0.209231 0.000000 Si\n",
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"formula_full": "Sm2 Re8 Si4",
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"formula_anonymous": "AB2C4",
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{
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"created_at": "2022-09-04T14:48:30.055485Z",
"structure_string": "Dy4 Mn2 Ni2 O12\n1.0\n5.588095 0.000000 0.000000\n0.000000 5.263761 0.000000\n0.000000 5.207853 7.552374\nDy Mn Ni O\n4 2 2 12\ndirect\n0.072306 0.269359 0.749359 Dy\n0.427694 0.269359 0.249359 Dy\n0.927694 0.730641 0.250641 Dy\n0.572306 0.730641 0.750641 Dy\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.704950 0.238294 0.443703 O\n0.795050 0.238294 0.943703 O\n0.295050 0.761706 0.556297 O\n0.204950 0.761706 0.056297 O\n0.186868 0.352694 0.446845 O\n0.313132 0.352694 0.946845 O\n0.813132 0.647306 0.553155 O\n0.686868 0.647306 0.053155 O\n0.464355 0.134827 0.757208 O\n0.035645 0.134827 0.257208 O\n0.535645 0.865173 0.242792 O\n0.964355 0.865173 0.742792 O\n",
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{
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"created_at": "2022-09-04T14:47:24.026974Z",
"structure_string": "Bi2 Pd4 O8\n1.0\n5.758844 -0.027624 -0.591119\n-2.535714 5.013774 -2.563505\n0.010387 -0.041140 6.518447\nBi Pd O\n2 4 8\ndirect\n0.859149 0.239971 0.649364 Bi\n0.140851 0.760029 0.350636 Bi\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.500000 0.000000 0.000000 Pd\n0.644354 0.396170 0.228319 O\n0.355646 0.603830 0.771681 O\n0.838244 0.860150 0.645641 O\n0.161756 0.139850 0.354359 O\n0.519019 0.873624 0.246676 O\n0.480981 0.126376 0.753324 O\n0.876723 0.645488 0.988910 O\n0.123277 0.354512 0.011090 O\n",
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{
"id": "mp-1104661",
"created_at": "2022-09-04T14:45:39.743527Z",
"structure_string": "Ca9 Pd6\n1.0\n6.207340 -4.505835 0.000000\n6.207340 4.505835 0.000000\n2.936607 0.000000 7.085899\nCa Pd\n9 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.794430 0.794430 0.794430 Ca\n0.205570 0.205570 0.205570 Ca\n0.331969 0.607476 0.840196 Ca\n0.840196 0.331969 0.607476 Ca\n0.607475 0.840196 0.331969 Ca\n0.668031 0.392524 0.159804 Ca\n0.159804 0.668031 0.392524 Ca\n0.392524 0.159804 0.668031 Ca\n0.153298 0.957749 0.588662 Pd\n0.588662 0.153298 0.957749 Pd\n0.957749 0.588662 0.153298 Pd\n0.846702 0.042251 0.411338 Pd\n0.411338 0.846702 0.042251 Pd\n0.042251 0.411338 0.846702 Pd\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Ca",
"Pd"
],
"chemical_system": "Ca-Pd",
"density": 4.186058692276082,
"density_atomic": 0.03784299387406371,
"volume": 396.37455878670545,
"volume_molar": 15.9134892446429,
"formula_full": "Ca9 Pd6",
"formula_reduced": "Ca3Pd2",
"formula_anonymous": "A2B3",
"energy": -58.73777215,
"energy_per_atom": -3.9158514766666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.73777215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011151,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.105000Z",
"spacegroup": 148
}
]
}