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{
"id": "mp-1103867",
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"structure_string": "K4 Se8 O2\n1.0\n4.337110 4.671796 0.000000\n-4.337110 4.671796 0.000000\n0.000000 1.894003 11.148793\nK Se O\n4 8 2\ndirect\n0.094486 0.648367 0.670836 K\n0.648367 0.094486 0.170836 K\n0.125431 0.504768 0.057547 K\n0.504768 0.125431 0.557547 K\n0.579799 0.524036 0.807623 Se\n0.524036 0.579799 0.307623 Se\n0.669431 0.143124 0.845999 Se\n0.143124 0.669431 0.345999 Se\n0.618030 0.610159 0.594285 Se\n0.610159 0.618030 0.094285 Se\n0.043833 0.087488 0.845070 Se\n0.087488 0.043833 0.345070 Se\n0.157485 0.057783 0.698939 O\n0.057783 0.157485 0.198939 O\n",
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{
"id": "mp-1103868",
"created_at": "2022-09-04T14:40:23.851636Z",
"structure_string": "Zn1 Re2 O12\n1.0\n-6.039789 0.000000 0.000000\n2.830843 6.564326 0.000000\n-0.555090 -3.089756 -6.550629\nZn Re O\n1 2 12\ndirect\n0.500000 0.000000 0.000000 Zn\n0.080278 0.367375 0.670107 Re\n0.919722 0.632625 0.329893 Re\n0.766145 0.263624 0.688209 O\n0.233855 0.736376 0.311791 O\n0.542308 0.947784 0.716077 O\n0.457692 0.052216 0.283923 O\n0.132320 0.345364 0.422940 O\n0.867680 0.654636 0.577060 O\n0.222103 0.656025 0.857618 O\n0.777897 0.343975 0.142382 O\n0.635461 0.766839 0.892936 O\n0.364539 0.233161 0.107064 O\n0.197327 0.204885 0.718931 O\n0.802673 0.795115 0.281069 O\n",
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"spacegroup": 2
},
{
"id": "mp-1103869",
"created_at": "2022-09-04T14:46:28.144158Z",
"structure_string": "K1 Cr5 Te8\n1.0\n2.016408 10.243470 0.000000\n-2.016408 10.243470 0.000000\n0.000000 2.425291 9.304679\nK Cr Te\n1 5 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.340841 0.340841 0.986544 Cr\n0.659159 0.659159 0.013456 Cr\n0.295739 0.295739 0.331357 Cr\n0.704261 0.704261 0.668643 Cr\n0.572523 0.572523 0.837202 Te\n0.427477 0.427477 0.162798 Te\n0.088120 0.088120 0.170021 Te\n0.911880 0.911880 0.829979 Te\n0.170404 0.170404 0.509116 Te\n0.829596 0.829596 0.490884 Te\n0.239745 0.239745 0.842012 Te\n0.760255 0.760255 0.157988 Te\n",
"nsites": 14,
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"elements": [
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"density": 5.701987334171002,
"density_atomic": 0.03642261584167733,
"volume": 384.37656594615623,
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"formula_full": "K1 Cr5 Te8",
"formula_reduced": "KCr5Te8",
"formula_anonymous": "AB5C8",
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"spacegroup": 12
},
{
"id": "mp-1103870",
"created_at": "2022-09-04T14:43:43.580570Z",
"structure_string": "Eu1 In8 Ag4\n1.0\n-5.318443 5.318443 3.108698\n5.318443 -5.318443 3.108698\n5.318443 5.318443 -3.108698\nEu In Ag\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Eu\n0.000000 0.347013 0.347013 In\n0.000000 0.652987 0.652987 In\n0.652987 0.000000 0.652987 In\n0.347013 0.000000 0.347013 In\n0.500000 0.287773 0.787773 In\n0.500000 0.712227 0.212227 In\n0.712227 0.500000 0.212227 In\n0.287773 0.500000 0.787773 In\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.500000 Ag\n0.500000 0.000000 0.000000 Ag\n0.000000 0.500000 0.000000 Ag\n",
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"density": 7.09097469019454,
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"volume": 351.7284865128599,
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"formula_full": "Eu1 In8 Ag4",
"formula_reduced": "Eu(In2Ag)4",
"formula_anonymous": "AB4C8",
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"updated_at": "2021-11-28T01:36:13.153000Z",
"spacegroup": 139
},
{
"id": "mp-1103872",
"created_at": "2022-09-04T14:48:11.262569Z",
"structure_string": "Ho2 Ga12\n1.0\n6.024667 0.000000 0.000000\n0.000000 6.024667 0.000000\n0.000000 0.000000 7.586315\nHo Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Ho\n0.000000 0.500000 0.000000 Ho\n0.500000 0.500000 0.161748 Ga\n0.000000 0.000000 0.161748 Ga\n0.000000 0.000000 0.838252 Ga\n0.500000 0.500000 0.838252 Ga\n0.814403 0.685597 0.349674 Ga\n0.314403 0.814403 0.349674 Ga\n0.685597 0.185597 0.349674 Ga\n0.185597 0.314403 0.349674 Ga\n0.685597 0.814403 0.650326 Ga\n0.185597 0.685597 0.650326 Ga\n0.814403 0.314403 0.650326 Ga\n0.314403 0.185597 0.650326 Ga\n",
"nsites": 14,
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"elements": [
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"chemical_system": "Ga-Ho",
"density": 7.034779924915351,
"density_atomic": 0.0508429884494188,
"volume": 275.35753556122916,
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"formula_full": "Ho2 Ga12",
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"energy": -49.61248927,
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"updated_at": "2021-11-28T01:38:26.817000Z",
"spacegroup": 125
},
{
"id": "mp-1103874",
"created_at": "2022-09-04T14:43:07.604527Z",
"structure_string": "Mn1 Tl1 V4 S8\n1.0\n0.000000 3.289524 0.000000\n-0.050693 0.000000 8.487239\n8.492076 -1.644761 -2.155479\nMn Tl V S\n1 1 4 8\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Tl\n0.711356 0.859457 0.422712 V\n0.288644 0.140543 0.577288 V\n0.648578 0.497829 0.297156 V\n0.351422 0.502171 0.702844 V\n0.840853 0.004203 0.681706 S\n0.159147 0.995797 0.318294 S\n0.758773 0.337811 0.517545 S\n0.241227 0.662189 0.482455 S\n0.918329 0.677020 0.836658 S\n0.081671 0.322980 0.163342 S\n0.571027 0.673899 0.142054 S\n0.428973 0.326101 0.857946 S\n",
"nsites": 14,
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"elements": [
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"Tl",
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"S"
],
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"density": 5.047661580712498,
"density_atomic": 0.05913894608977262,
"volume": 236.7306305856055,
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"formula_full": "Mn1 Tl1 V4 S8",
"formula_reduced": "MnTl(VS2)4",
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"spacegroup": 12
},
{
"id": "mp-1103876",
"created_at": "2022-09-04T14:48:11.653526Z",
"structure_string": "Co1 C6 N6\n1.0\n0.000000 0.000000 -6.025542\n-3.407142 -5.901343 0.000000\n-3.407142 5.901343 0.000000\nCo C N\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.189547 0.781684 0.000000 C\n0.189547 0.000000 0.781684 C\n0.189547 0.218316 0.218316 C\n0.810453 0.218316 0.000000 C\n0.810453 0.000000 0.218316 C\n0.810453 0.781684 0.781684 C\n0.301055 0.639116 0.000000 N\n0.301055 0.000000 0.639116 N\n0.301055 0.360884 0.360884 N\n0.698945 0.360884 0.000000 N\n0.698945 0.000000 0.360884 N\n0.698945 0.639116 0.639116 N\n",
"nsites": 13,
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"elements": [
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"C",
"N"
],
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"density": 1.4736565757209394,
"density_atomic": 0.05365079317477181,
"volume": 242.30769445759069,
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"formula_full": "Co1 C6 N6",
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"formula_anonymous": "AB6C6",
"energy": -98.96179669,
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"updated_at": "2021-11-28T01:38:32.362000Z",
"spacegroup": 162
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{
"id": "mp-1103877",
"created_at": "2022-09-04T14:44:16.975355Z",
"structure_string": "Nd6 Ga2 Co6\n1.0\n2.106301 -5.143030 0.000000\n2.106301 5.143030 0.000000\n0.000000 0.000000 13.169215\nNd Ga Co\n6 2 6\ndirect\n0.793556 0.206444 0.398227 Nd\n0.206444 0.793556 0.601773 Nd\n0.793556 0.206444 0.101773 Nd\n0.206444 0.793556 0.898227 Nd\n0.503153 0.496847 0.250000 Nd\n0.496847 0.503153 0.750000 Nd\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.084164 0.915836 0.401690 Co\n0.915836 0.084164 0.598310 Co\n0.084164 0.915836 0.098310 Co\n0.915836 0.084164 0.901690 Co\n0.201245 0.798755 0.250000 Co\n0.798755 0.201245 0.750000 Co\n",
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"density": 7.906394136414543,
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"volume": 285.31813412397594,
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"formula_full": "Nd6 Ga2 Co6",
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"spacegroup": 63
},
{
"id": "mp-1103879",
"created_at": "2022-09-04T14:48:15.886654Z",
"structure_string": "Ca2 Ni10 H1\n1.0\n-2.490532 -4.313728 0.000000\n-2.492557 4.314897 0.000020\n0.000021 -0.000012 -7.914197\nCa Ni H\n2 10 1\ndirect\n0.999989 0.999977 0.000072 Ca\n0.000009 0.000018 0.498511 Ca\n0.666672 0.333345 0.012158 Ni\n0.333336 0.666672 0.003585 Ni\n0.492955 0.507252 0.745808 Ni\n0.014297 0.507252 0.745808 Ni\n0.492822 0.985643 0.745843 Ni\n0.666665 0.333329 0.499202 Ni\n0.333350 0.666701 0.496712 Ni\n0.499056 0.500887 0.252493 Ni\n0.001831 0.500887 0.252493 Ni\n0.499088 0.998177 0.252477 Ni\n0.666529 0.333058 0.810238 H\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.520368704846029,
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"volume": 170.1441712736979,
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"formula_full": "Ca2 Ni10 H1",
"formula_reduced": "Ca2Ni10H",
"formula_anonymous": "AB2C10",
"energy": -66.6251331,
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"spacegroup": 156
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{
"id": "mp-1103880",
"created_at": "2022-09-04T14:45:02.289658Z",
"structure_string": "Tm3 Ga9 Pt2\n1.0\n-2.108008 4.945529 6.113187\n2.108008 -4.945529 6.113187\n2.108008 4.945529 -6.113187\nTm Ga Pt\n3 9 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.309211 0.309211 0.000000 Tm\n0.690789 0.690789 0.000000 Tm\n0.500000 0.000000 0.500000 Ga\n0.971712 0.342868 0.628844 Ga\n0.028288 0.657132 0.371156 Ga\n0.714024 0.342868 0.371156 Ga\n0.285976 0.657132 0.628844 Ga\n0.853724 0.136977 0.716747 Ga\n0.146276 0.863023 0.283253 Ga\n0.420230 0.136977 0.283253 Ga\n0.579770 0.863023 0.716747 Ga\n0.302728 0.500000 0.802728 Pt\n0.697272 0.500000 0.197272 Pt\n",
"nsites": 14,
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"elements": [
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"density": 9.930188066934608,
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"volume": 254.9251478128576,
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"formula_full": "Tm3 Ga9 Pt2",
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"energy": -61.90260623000001,
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{
"id": "mp-1103883",
"created_at": "2022-09-04T14:44:03.156392Z",
"structure_string": "Er2 Ga12\n1.0\n5.990683 0.000000 0.000000\n0.000000 5.990683 0.000000\n0.000000 0.000000 7.545942\nEr Ga\n2 12\ndirect\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.000000 Er\n0.500000 0.500000 0.160506 Ga\n0.000000 0.000000 0.160506 Ga\n0.000000 0.000000 0.839494 Ga\n0.500000 0.500000 0.839494 Ga\n0.809536 0.690464 0.347955 Ga\n0.309536 0.809536 0.347955 Ga\n0.690464 0.190464 0.347955 Ga\n0.190464 0.309536 0.347955 Ga\n0.690464 0.809536 0.652045 Ga\n0.190464 0.690464 0.652045 Ga\n0.809536 0.309536 0.652045 Ga\n0.309536 0.190464 0.652045 Ga\n",
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"formula_full": "Er2 Ga12",
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"spacegroup": 125
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{
"id": "mp-1103885",
"created_at": "2022-09-04T14:43:16.652920Z",
"structure_string": "Nb6 Fe7\n1.0\n-2.442193 -4.230002 0.000000\n-4.884386 0.000000 0.000000\n-2.442193 -1.410001 -8.760366\nNb Fe\n6 7\ndirect\n0.832971 0.832971 0.501087 Nb\n0.167029 0.167029 0.498913 Nb\n0.653816 0.653816 0.038553 Nb\n0.346184 0.346184 0.961447 Nb\n0.550357 0.550357 0.348928 Nb\n0.449643 0.449643 0.651072 Nb\n0.000000 0.000000 0.000000 Fe\n0.909572 0.404841 0.776016 Fe\n0.404841 0.909572 0.776016 Fe\n0.909572 0.909572 0.776016 Fe\n0.090428 0.595159 0.223984 Fe\n0.595159 0.090428 0.223984 Fe\n0.090428 0.090428 0.223984 Fe\n",
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"formula_full": "Nb6 Fe7",
"formula_reduced": "Nb6Fe7",
"formula_anonymous": "A6B7",
"energy": -121.36111856,
"energy_per_atom": -9.335470658461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.36111856,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8.4010639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.943000Z",
"spacegroup": 166
}
]
}