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{
"id": "mp-754218",
"created_at": "2022-09-04T14:46:59.870853Z",
"structure_string": "Tb4 Se2 O4\n1.0\n3.860500 0.000000 0.000000\n0.000000 3.870664 0.000000\n0.000000 0.000000 12.243223\nTb Se O\n4 2 4\ndirect\n0.000000 0.070001 0.343196 Tb\n0.500000 0.429999 0.843196 Tb\n0.500000 0.570001 0.156804 Tb\n0.000000 0.929999 0.656804 Tb\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.500000 0.065518 0.249471 O\n0.000000 0.434482 0.749471 O\n0.000000 0.565518 0.250529 O\n0.500000 0.934482 0.750529 O\n",
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{
"id": "mp-754219",
"created_at": "2022-09-04T14:40:38.203224Z",
"structure_string": "Li12 Mn4 O12\n1.0\n9.954615 0.000000 0.000000\n0.000000 5.169222 0.000000\n0.000000 1.418262 5.396187\nLi Mn O\n12 4 12\ndirect\n0.782059 0.940158 0.910332 Li\n0.003968 0.866249 0.668666 Li\n0.256552 0.932719 0.570472 Li\n0.717941 0.440158 0.910332 Li\n0.756552 0.567281 0.429528 Li\n0.496032 0.366249 0.668666 Li\n0.503968 0.633751 0.331334 Li\n0.243448 0.432719 0.570472 Li\n0.282059 0.559842 0.089668 Li\n0.743448 0.067281 0.429528 Li\n0.996032 0.133751 0.331334 Li\n0.217941 0.059842 0.089668 Li\n0.497372 0.830127 0.821106 Mn\n0.002628 0.330127 0.821106 Mn\n0.997372 0.669873 0.178894 Mn\n0.502628 0.169873 0.178894 Mn\n0.893175 0.614291 0.894187 O\n0.364798 0.595475 0.766014 O\n0.619080 0.736571 0.596297 O\n0.119080 0.763429 0.403703 O\n0.864798 0.904525 0.233986 O\n0.393175 0.885709 0.105813 O\n0.606825 0.114291 0.894187 O\n0.135202 0.095475 0.766014 O\n0.880920 0.236571 0.596297 O\n0.380920 0.263429 0.403703 O\n0.635202 0.404525 0.233986 O\n0.106825 0.385709 0.105813 O\n",
"nsites": 28,
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"volume": 277.67491235600266,
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"formula_full": "Li12 Mn4 O12",
"formula_reduced": "Li3MnO3",
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"updated_at": "2021-11-28T01:35:04.355000Z",
"spacegroup": 14
},
{
"id": "mp-754220",
"created_at": "2022-09-04T14:44:12.311563Z",
"structure_string": "Tm2 Cu4 O8\n1.0\n-2.817399 2.817399 4.779124\n2.817399 -2.817399 4.779124\n2.817399 2.817399 -4.779124\nTm Cu O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.375000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.875000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.149327 0.598368 0.854372 O\n0.743996 0.294956 0.145628 O\n0.348368 0.993996 0.949040 O\n0.705044 0.850673 0.449040 O\n0.044956 0.399327 0.050960 O\n0.401632 0.256004 0.550960 O\n0.006004 0.955044 0.354372 O\n0.600673 0.651632 0.645628 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cu-O-Tm",
"density": 7.87962073185315,
"density_atomic": 0.09226203577847432,
"volume": 151.74172000295644,
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"formula_full": "Tm2 Cu4 O8",
"formula_reduced": "Tm(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -94.31979308,
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"updated_at": "2021-11-28T01:36:30.293000Z",
"spacegroup": 88
},
{
"id": "mp-754221",
"created_at": "2022-09-04T14:42:06.381400Z",
"structure_string": "Li2 Fe4 F10\n1.0\n1.985673 -5.203194 0.000000\n1.985673 5.203194 0.000000\n0.000000 0.000000 10.390882\nLi Fe F\n2 4 10\ndirect\n0.819699 0.180301 0.250000 Li\n0.180301 0.819699 0.750000 Li\n0.863834 0.136166 0.569296 Fe\n0.863834 0.136166 0.930704 Fe\n0.136166 0.863834 0.069296 Fe\n0.136166 0.863834 0.430704 Fe\n0.944530 0.055470 0.114923 F\n0.681359 0.318641 0.065138 F\n0.944530 0.055470 0.385077 F\n0.681359 0.318641 0.434862 F\n0.767451 0.232549 0.750000 F\n0.232549 0.767451 0.250000 F\n0.055470 0.944530 0.614923 F\n0.055470 0.944530 0.885077 F\n0.318641 0.681359 0.565138 F\n0.318641 0.681359 0.934862 F\n",
"nsites": 16,
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"elements": [
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"density": 3.3042049497822883,
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"formula_full": "Li2 Fe4 F10",
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"spacegroup": 63
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{
"id": "mp-754222",
"created_at": "2022-09-04T14:48:08.377145Z",
"structure_string": "Nb4 Fe4 O16\n1.0\n6.190380 0.000000 0.000000\n0.000000 6.190380 0.000000\n0.000000 0.000000 8.559422\nNb Fe O\n4 4 16\ndirect\n0.205632 0.500000 0.250000 Nb\n0.500000 0.205632 0.000000 Nb\n0.500000 0.794368 0.500000 Nb\n0.794368 0.500000 0.750000 Nb\n0.265062 0.265062 0.625000 Fe\n0.265062 0.734938 0.875000 Fe\n0.734938 0.265062 0.375000 Fe\n0.734938 0.734938 0.125000 Fe\n0.003931 0.277211 0.272110 O\n0.003931 0.722789 0.227890 O\n0.277211 0.003931 0.977890 O\n0.277211 0.996069 0.522110 O\n0.277932 0.495102 0.019304 O\n0.277932 0.504898 0.480695 O\n0.495102 0.277932 0.230695 O\n0.495102 0.722068 0.269305 O\n0.504898 0.277932 0.769304 O\n0.504898 0.722068 0.730696 O\n0.722068 0.504898 0.519304 O\n0.722068 0.495102 0.980696 O\n0.722789 0.003931 0.022110 O\n0.722789 0.996069 0.477890 O\n0.996069 0.277211 0.727890 O\n0.996069 0.722789 0.772110 O\n",
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"density": 4.308216485312016,
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"volume": 328.0039374750374,
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"formula_full": "Nb4 Fe4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 95
},
{
"id": "mp-754223",
"created_at": "2022-09-04T14:47:04.811349Z",
"structure_string": "Ta2 Cu1 O6\n1.0\n2.585457 4.591709 0.000000\n-2.585457 4.591709 0.000000\n0.000000 3.127007 4.694579\nTa Cu O\n2 1 6\ndirect\n0.995738 0.496047 0.761752 Ta\n0.503953 0.004262 0.238248 Ta\n0.766127 0.233873 0.500000 Cu\n0.737449 0.882043 0.504173 O\n0.117957 0.262551 0.495827 O\n0.384503 0.615497 0.500000 O\n0.655667 0.344333 0.000000 O\n0.842953 0.760967 0.989781 O\n0.239033 0.157047 0.010219 O\n",
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"elements": [
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"density": 7.76807812473511,
"density_atomic": 0.08074287069093332,
"volume": 111.46494944984185,
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"formula_full": "Ta2 Cu1 O6",
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"energy": -81.81154455,
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"spacegroup": 5
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{
"id": "mp-754224",
"created_at": "2022-09-04T14:40:09.584288Z",
"structure_string": "Ba2 Sr4 I12\n1.0\n7.888207 0.000000 0.000000\n0.000000 7.888207 0.000000\n0.000000 0.000000 15.268682\nBa Sr I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.332237 Sr\n0.000000 0.000000 0.667763 Sr\n0.500000 0.500000 0.167763 Sr\n0.500000 0.500000 0.832237 Sr\n0.201655 0.798345 0.173403 I\n0.201655 0.798345 0.826597 I\n0.189461 0.810539 0.500000 I\n0.310539 0.310539 0.000000 I\n0.298345 0.298345 0.326597 I\n0.298345 0.298345 0.673403 I\n0.701655 0.701655 0.326597 I\n0.701655 0.701655 0.673403 I\n0.689461 0.689461 0.000000 I\n0.810539 0.189461 0.500000 I\n0.798345 0.201655 0.173403 I\n0.798345 0.201655 0.826597 I\n",
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"density": 3.7542460101336785,
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{
"id": "mp-754225",
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"structure_string": "Yb4 Ti4 O12\n1.0\n5.333879 0.000000 0.000000\n0.000000 5.491454 0.000000\n0.000000 0.000000 7.614348\nYb Ti O\n4 4 12\ndirect\n0.987841 0.446415 0.750000 Yb\n0.512159 0.946415 0.750000 Yb\n0.487841 0.053585 0.250000 Yb\n0.012159 0.553585 0.250000 Yb\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.086553 0.024525 0.750000 O\n0.204579 0.294149 0.045743 O\n0.204579 0.294149 0.454257 O\n0.295421 0.794149 0.454257 O\n0.295421 0.794149 0.045743 O\n0.413447 0.524525 0.750000 O\n0.586553 0.475475 0.250000 O\n0.704579 0.205851 0.954257 O\n0.704579 0.205851 0.545743 O\n0.795421 0.705851 0.545743 O\n0.795421 0.705851 0.954257 O\n0.913447 0.975475 0.250000 O\n",
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"formula_full": "Yb4 Ti4 O12",
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{
"id": "mp-754226",
"created_at": "2022-09-04T14:40:25.460611Z",
"structure_string": "Y2 Lu2 O6\n1.0\n1.833546 -3.175795 0.000000\n1.833546 3.175795 0.000000\n0.000000 0.000000 12.750389\nY Lu O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n0.333333 0.666667 0.079036 O\n0.333333 0.666667 0.420964 O\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.666667 0.333333 0.920964 O\n0.666667 0.333333 0.579036 O\n",
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"formula_full": "Y2 Lu2 O6",
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"energy": -91.40512512,
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{
"id": "mp-754227",
"created_at": "2022-09-04T14:41:01.982115Z",
"structure_string": "Li8 Nb1 S6\n1.0\n6.453026 -3.379868 0.000000\n6.453026 3.379868 0.000000\n4.682771 0.000000 5.580028\nLi Nb S\n8 1 6\ndirect\n0.519641 0.895817 0.226085 Li\n0.773915 0.480359 0.104183 Li\n0.104183 0.773915 0.480359 Li\n0.659079 0.659079 0.659079 Li\n0.340921 0.340921 0.340921 Li\n0.895817 0.226085 0.519641 Li\n0.226085 0.519641 0.895817 Li\n0.480359 0.104183 0.773915 Li\n0.000000 0.000000 0.000000 Nb\n0.383741 0.761246 0.088642 S\n0.911358 0.616259 0.238754 S\n0.238754 0.911358 0.616259 S\n0.761246 0.088642 0.383741 S\n0.088642 0.383741 0.761246 S\n0.616259 0.238754 0.911358 S\n",
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{
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"created_at": "2022-09-04T14:41:54.850971Z",
"structure_string": "Li4 Ni3 Sb1 O8\n1.0\n5.183585 -2.991027 0.000000\n5.183585 2.991027 0.000000\n3.457706 0.000000 4.884677\nLi Ni Sb O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Sb\n0.262721 0.262721 0.262721 O\n0.240801 0.761845 0.761845 O\n0.761845 0.240801 0.761845 O\n0.737279 0.737279 0.737279 O\n0.761845 0.761845 0.240801 O\n0.759199 0.238155 0.238155 O\n0.238155 0.759199 0.238155 O\n0.238155 0.238155 0.759199 O\n",
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"total_magnetization": 4.999946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.043000Z",
"spacegroup": 166
},
{
"id": "mp-754229",
"created_at": "2022-09-04T14:40:55.456735Z",
"structure_string": "Mn2 Ag2 O6\n1.0\n5.147896 -0.000257 0.001026\n-2.572992 1.486433 5.126007\n2.574171 -4.457803 0.000055\nMn Ag O\n2 2 6\ndirect\n0.338232 0.014324 0.338145 Mn\n0.661780 0.985704 0.661867 Mn\n0.137966 0.414636 0.138306 Ag\n0.861983 0.585215 0.861656 Ag\n0.060049 0.208942 0.453900 O\n0.546088 0.790915 0.305077 O\n0.305100 0.791009 0.940030 O\n0.694964 0.209034 0.059993 O\n0.453867 0.209122 0.694977 O\n0.939970 0.791099 0.546050 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Mn",
"Ag",
"O"
],
"chemical_system": "Ag-Mn-O",
"density": 5.95128898097606,
"density_atomic": 0.08500650913518489,
"volume": 117.63805032973549,
"volume_molar": 7.084328978176315,
"formula_full": "Mn2 Ag2 O6",
"formula_reduced": "MnAgO3",
"formula_anonymous": "ABC3",
"energy": -65.58201580000001,
"energy_per_atom": -6.55820158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.1240158,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0013101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.670000Z",
"spacegroup": 148
}
]
}