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{
"id": "mp-1214390",
"created_at": "2022-09-04T14:40:33.217192Z",
"structure_string": "Cs8 Mn8 Cr12 O48\n1.0\n10.851578 0.000000 0.000000\n0.000000 10.851578 0.000000\n0.000000 0.000000 10.851578\nCs Mn Cr O\n8 8 12 48\ndirect\n0.050232 0.050232 0.050232 Cs\n0.449768 0.949768 0.550232 Cs\n0.949768 0.550232 0.449768 Cs\n0.550232 0.449768 0.949768 Cs\n0.818307 0.818307 0.818307 Cs\n0.681693 0.181693 0.318307 Cs\n0.181693 0.318307 0.681693 Cs\n0.318307 0.681693 0.181693 Cs\n0.336343 0.336343 0.336343 Mn\n0.163657 0.663657 0.836343 Mn\n0.663657 0.836343 0.163657 Mn\n0.836343 0.163657 0.663657 Mn\n0.601103 0.601103 0.601103 Mn\n0.898897 0.398897 0.101103 Mn\n0.398897 0.101103 0.898897 Mn\n0.101103 0.898897 0.398897 Mn\n0.019912 0.214356 0.376711 Cr\n0.480088 0.785644 0.876711 Cr\n0.980088 0.714356 0.123289 Cr\n0.376711 0.019912 0.214356 Cr\n0.519912 0.285644 0.623289 Cr\n0.876711 0.480088 0.785644 Cr\n0.123289 0.980088 0.714356 Cr\n0.623289 0.519912 0.285644 Cr\n0.214356 0.376711 0.019912 Cr\n0.714356 0.123289 0.980088 Cr\n0.285644 0.623289 0.519912 Cr\n0.785644 0.876711 0.480088 Cr\n0.017235 0.066777 0.332899 O\n0.482765 0.933223 0.832899 O\n0.982765 0.566777 0.167101 O\n0.332899 0.017235 0.066777 O\n0.517235 0.433223 0.667101 O\n0.832899 0.482765 0.933223 O\n0.167101 0.982765 0.566777 O\n0.667101 0.517235 0.433223 O\n0.066777 0.332899 0.017235 O\n0.566777 0.167101 0.982765 O\n0.433223 0.667101 0.517235 O\n0.933223 0.832899 0.482765 O\n0.268607 0.493183 0.438789 O\n0.231393 0.506817 0.938789 O\n0.731393 0.993183 0.061211 O\n0.438789 0.268607 0.493183 O\n0.768607 0.006817 0.561211 O\n0.938789 0.231393 0.506817 O\n0.061211 0.731393 0.993183 O\n0.561211 0.768607 0.006817 O\n0.493183 0.438789 0.268607 O\n0.993183 0.061211 0.731393 O\n0.006817 0.561211 0.768607 O\n0.506817 0.938789 0.231393 O\n0.044916 0.801769 0.232208 O\n0.455084 0.198231 0.732208 O\n0.955084 0.301769 0.267792 O\n0.232208 0.044916 0.801769 O\n0.544916 0.698231 0.767792 O\n0.732208 0.455084 0.198231 O\n0.267792 0.955084 0.301769 O\n0.767792 0.544916 0.698231 O\n0.801769 0.232208 0.044916 O\n0.301769 0.267792 0.955084 O\n0.698231 0.767792 0.544916 O\n0.198231 0.732208 0.455084 O\n0.164361 0.260264 0.399525 O\n0.335639 0.739736 0.899525 O\n0.835639 0.760264 0.100475 O\n0.399525 0.164361 0.260264 O\n0.664361 0.239736 0.600475 O\n0.899525 0.335639 0.739736 O\n0.100475 0.835639 0.760264 O\n0.600475 0.664361 0.239736 O\n0.260264 0.399525 0.164361 O\n0.760264 0.100475 0.835639 O\n0.239736 0.600475 0.664361 O\n0.739736 0.899525 0.335639 O\n",
"nsites": 76,
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"elements": [
"Cs",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Cs-Mn-O",
"density": 3.7615758603126035,
"density_atomic": 0.059475061942122764,
"volume": 1277.8465043711635,
"volume_molar": 10.12548884078566,
"formula_full": "Cs8 Mn8 Cr12 O48",
"formula_reduced": "Cs2Mn2Cr3O12",
"formula_anonymous": "A2B2C3D12",
"energy": -568.30528805,
"energy_per_atom": -7.477701158552631,
"energy_above_hull": null,
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"energy_uncorrected": -497.99728805,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:58.871000Z",
"spacegroup": 198
},
{
"id": "mp-1221504",
"created_at": "2022-09-04T14:40:33.573621Z",
"structure_string": "Mo12 Pd4 Pt4 N4\n1.0\n6.887906 0.000000 0.000000\n0.000000 6.887906 0.000000\n0.000000 0.000000 6.887906\nMo Pd Pt N\n12 4 4 4\ndirect\n0.124404 0.800200 0.047871 Mo\n0.375596 0.199800 0.547871 Mo\n0.875596 0.300200 0.452129 Mo\n0.624404 0.699800 0.952129 Mo\n0.800200 0.047871 0.124404 Mo\n0.199800 0.547871 0.375596 Mo\n0.300200 0.452129 0.875596 Mo\n0.699800 0.952129 0.624404 Mo\n0.047871 0.124404 0.800200 Mo\n0.547871 0.375596 0.199800 Mo\n0.452129 0.875596 0.300200 Mo\n0.952129 0.624404 0.699800 Mo\n0.691177 0.308823 0.808823 Pd\n0.308823 0.808823 0.691177 Pd\n0.808823 0.691177 0.308823 Pd\n0.191177 0.191177 0.191177 Pd\n0.059240 0.940760 0.440760 Pt\n0.440760 0.059240 0.940760 Pt\n0.940760 0.440760 0.059240 Pt\n0.559240 0.559240 0.559240 Pt\n0.375765 0.624235 0.124235 N\n0.124235 0.375765 0.624235 N\n0.624235 0.124235 0.375765 N\n0.875765 0.875765 0.875765 N\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Pd",
"Pt",
"N"
],
"chemical_system": "Mo-N-Pd-Pt",
"density": 12.263173663934976,
"density_atomic": 0.0734428644132273,
"volume": 326.7846398931783,
"volume_molar": 8.19976291517763,
"formula_full": "Mo12 Pd4 Pt4 N4",
"formula_reduced": "Mo3PdPtN",
"formula_anonymous": "ABCD3",
"energy": -216.91508405,
"energy_per_atom": -9.038128502083334,
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"band_gap": 0.0,
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"total_magnetization": 0.0005097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.630000Z",
"spacegroup": 198
},
{
"id": "mp-1211807",
"created_at": "2022-09-04T14:40:34.871498Z",
"structure_string": "K8 Y8 P12 O48\n1.0\n10.755181 0.000000 0.000000\n0.000000 10.755181 0.000000\n0.000000 0.000000 10.755181\nK Y P O\n8 8 12 48\ndirect\n0.818507 0.818507 0.818507 K\n0.681493 0.181493 0.318507 K\n0.181493 0.318507 0.681493 K\n0.318507 0.681493 0.181493 K\n0.047600 0.047600 0.047600 K\n0.452400 0.952400 0.547600 K\n0.952400 0.547600 0.452400 K\n0.547600 0.452400 0.952400 K\n0.332446 0.332446 0.332446 Y\n0.167554 0.667554 0.832446 Y\n0.667554 0.832446 0.167554 Y\n0.832446 0.167554 0.667554 Y\n0.602366 0.602366 0.602366 Y\n0.897634 0.397634 0.102366 Y\n0.397634 0.102366 0.897634 Y\n0.102366 0.897634 0.397634 Y\n0.015059 0.213808 0.374982 P\n0.484941 0.786192 0.874982 P\n0.984941 0.713808 0.125018 P\n0.374982 0.015059 0.213808 P\n0.515059 0.286192 0.625018 P\n0.874982 0.484941 0.786192 P\n0.125018 0.984941 0.713808 P\n0.625018 0.515059 0.286192 P\n0.213808 0.374982 0.015059 P\n0.713808 0.125018 0.984941 P\n0.286192 0.625018 0.515059 P\n0.786192 0.874982 0.484941 P\n0.273166 0.506295 0.434187 O\n0.226834 0.493705 0.934187 O\n0.726834 0.006295 0.065813 O\n0.434187 0.273166 0.506295 O\n0.773166 0.993705 0.565813 O\n0.934187 0.226834 0.493705 O\n0.065813 0.726834 0.006295 O\n0.565813 0.773166 0.993705 O\n0.506295 0.434187 0.273166 O\n0.006295 0.065813 0.726834 O\n0.993705 0.565813 0.773166 O\n0.493705 0.934187 0.226834 O\n0.016890 0.077224 0.329211 O\n0.483110 0.922776 0.829211 O\n0.983110 0.577224 0.170789 O\n0.329211 0.016890 0.077224 O\n0.516890 0.422776 0.670789 O\n0.829211 0.483110 0.922776 O\n0.170789 0.983110 0.577224 O\n0.670789 0.516890 0.422776 O\n0.077224 0.329211 0.016890 O\n0.577224 0.170789 0.983110 O\n0.422776 0.670789 0.516890 O\n0.922776 0.829211 0.483110 O\n0.045167 0.796396 0.225979 O\n0.454833 0.203604 0.725979 O\n0.954833 0.296396 0.274021 O\n0.225979 0.045167 0.796396 O\n0.545167 0.703604 0.774021 O\n0.725979 0.454833 0.203604 O\n0.274021 0.954833 0.296396 O\n0.774021 0.545167 0.703604 O\n0.796396 0.225979 0.045167 O\n0.296396 0.274021 0.954833 O\n0.703604 0.774021 0.545167 O\n0.203604 0.725979 0.454833 O\n0.149112 0.258462 0.403442 O\n0.350888 0.741538 0.903442 O\n0.850888 0.758462 0.096558 O\n0.403442 0.149112 0.258462 O\n0.649112 0.241538 0.596558 O\n0.903442 0.350888 0.741538 O\n0.096558 0.850888 0.758462 O\n0.596558 0.649112 0.241538 O\n0.258462 0.403442 0.149112 O\n0.758462 0.096558 0.850888 O\n0.241538 0.596558 0.649112 O\n0.741538 0.903442 0.350888 O\n",
"nsites": 76,
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"elements": [
"K",
"Y",
"P",
"O"
],
"chemical_system": "K-O-P-Y",
"density": 2.8879580012094994,
"density_atomic": 0.061088635064731646,
"volume": 1244.0939287556148,
"volume_molar": 9.858037838983847,
"formula_full": "K8 Y8 P12 O48",
"formula_reduced": "K2Y2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -597.69587357,
"energy_per_atom": -7.8644193890789476,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:06.512000Z",
"spacegroup": 198
},
{
"id": "mp-1102609",
"created_at": "2022-09-04T14:40:35.540981Z",
"structure_string": "Ba4 Si4 Pd4\n1.0\n6.749813 0.000000 0.000000\n0.000000 6.749813 0.000000\n0.000000 0.000000 6.749813\nBa Si Pd\n4 4 4\ndirect\n0.367604 0.867604 0.632396 Ba\n0.867604 0.632396 0.367604 Ba\n0.632396 0.367604 0.867604 Ba\n0.132396 0.132396 0.132396 Ba\n0.656220 0.156220 0.343780 Si\n0.156220 0.343780 0.656220 Si\n0.343780 0.656220 0.156220 Si\n0.843780 0.843780 0.843780 Si\n0.094533 0.594533 0.905467 Pd\n0.594533 0.905467 0.094533 Pd\n0.905467 0.094533 0.594533 Pd\n0.405467 0.405467 0.405467 Pd\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ba-Pd-Si",
"density": 5.871313155744092,
"density_atomic": 0.03902168535640475,
"volume": 307.52131514561563,
"volume_molar": 15.432805387560142,
"formula_full": "Ba4 Si4 Pd4",
"formula_reduced": "BaSiPd",
"formula_anonymous": "ABC",
"energy": -58.55830722,
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"spacegroup": 198
},
{
"id": "mp-1212682",
"created_at": "2022-09-04T14:40:36.004366Z",
"structure_string": "Fe12 Si4 Ni4\n1.0\n6.109967 0.000000 0.000000\n0.000000 6.109967 0.000000\n0.000000 0.000000 6.109967\nFe Si Ni\n12 4 4\ndirect\n0.122290 0.206483 0.453671 Fe\n0.377710 0.793517 0.953671 Fe\n0.877710 0.706483 0.046329 Fe\n0.453671 0.122290 0.206483 Fe\n0.622290 0.293517 0.546329 Fe\n0.953671 0.377710 0.793517 Fe\n0.046329 0.877710 0.706483 Fe\n0.546329 0.622290 0.293517 Fe\n0.206483 0.453671 0.122290 Fe\n0.706483 0.046329 0.877710 Fe\n0.293517 0.546329 0.622290 Fe\n0.793517 0.953671 0.377710 Fe\n0.064847 0.064847 0.064847 Si\n0.435153 0.935153 0.564847 Si\n0.935153 0.564847 0.435153 Si\n0.564847 0.435153 0.935153 Si\n0.684967 0.684967 0.684967 Ni\n0.815033 0.315033 0.184967 Ni\n0.315033 0.184967 0.815033 Ni\n0.184967 0.815033 0.315033 Ni\n",
"nsites": 20,
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"formula_full": "Fe12 Si4 Ni4",
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{
"id": "mp-29168",
"created_at": "2022-09-04T14:40:36.025640Z",
"structure_string": "Rb12 Bi4 Se12\n1.0\n10.387295 0.000000 0.000000\n0.000000 10.387295 0.000000\n0.000000 0.000000 10.387295\nRb Bi Se\n12 4 12\ndirect\n0.319892 0.319892 0.319892 Rb\n0.180108 0.680108 0.819892 Rb\n0.819892 0.180108 0.680108 Rb\n0.680108 0.819892 0.180108 Rb\n0.572372 0.572372 0.572372 Rb\n0.927628 0.427628 0.072372 Rb\n0.072372 0.927628 0.427628 Rb\n0.427628 0.072372 0.927628 Rb\n0.812092 0.812092 0.812092 Rb\n0.687908 0.187908 0.312092 Rb\n0.312092 0.687908 0.187908 Rb\n0.187908 0.312092 0.687908 Rb\n0.029774 0.029774 0.029774 Bi\n0.470226 0.970226 0.529774 Bi\n0.529774 0.470226 0.970226 Bi\n0.970226 0.529774 0.470226 Bi\n0.216868 0.606504 0.497356 Se\n0.497356 0.216868 0.606504 Se\n0.606504 0.497356 0.216868 Se\n0.893496 0.502644 0.716868 Se\n0.997356 0.283132 0.393496 Se\n0.393496 0.997356 0.283132 Se\n0.002644 0.783132 0.106504 Se\n0.502644 0.716868 0.893496 Se\n0.106504 0.002644 0.783132 Se\n0.716868 0.893496 0.502644 Se\n0.783132 0.106504 0.002644 Se\n0.283132 0.393496 0.997356 Se\n",
"nsites": 28,
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"elements": [
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"Bi",
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],
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"density": 4.1619990196188015,
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"volume": 1120.7465157603767,
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"formula_full": "Rb12 Bi4 Se12",
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"energy": -101.28184691,
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{
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"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.520000Z",
"spacegroup": 198
}
]
}