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{
"id": "mp-1184002",
"created_at": "2022-09-04T14:40:06.280315Z",
"structure_string": "Cs1 Sr3\n1.0\n0.000000 4.998398 4.998398\n4.998398 0.000000 4.998398\n4.998398 4.998398 0.000000\nCs Sr\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n",
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{
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"structure_string": "Sr6 La4 Cl24\n1.0\n7.115339 4.987873 0.000000\n-7.115339 4.987873 0.000000\n0.000000 4.930815 14.731409\nSr La Cl\n6 4 24\ndirect\n0.548302 0.792324 0.923265 Sr\n0.792324 0.548302 0.423265 Sr\n0.119110 0.880890 0.750000 Sr\n0.880890 0.119110 0.250000 Sr\n0.207676 0.451698 0.576735 Sr\n0.451698 0.207676 0.076735 Sr\n0.700474 0.957098 0.594176 La\n0.957098 0.700474 0.094176 La\n0.042902 0.299526 0.905824 La\n0.299526 0.042902 0.405824 La\n0.484621 0.954389 0.757159 Cl\n0.766823 0.768204 0.745461 Cl\n0.117534 0.665887 0.919973 Cl\n0.818020 0.316565 0.579786 Cl\n0.906964 0.930238 0.926096 Cl\n0.563777 0.624251 0.573988 Cl\n0.954389 0.484621 0.257159 Cl\n0.375749 0.436223 0.926012 Cl\n0.069762 0.093036 0.573904 Cl\n0.683435 0.181980 0.920214 Cl\n0.334113 0.882466 0.580027 Cl\n0.768204 0.766823 0.245461 Cl\n0.231796 0.233177 0.754539 Cl\n0.665887 0.117534 0.419973 Cl\n0.316565 0.818020 0.079786 Cl\n0.930238 0.906964 0.426096 Cl\n0.624251 0.563777 0.073988 Cl\n0.045611 0.515379 0.742841 Cl\n0.436223 0.375749 0.426012 Cl\n0.093036 0.069762 0.073904 Cl\n0.181980 0.683435 0.420214 Cl\n0.882466 0.334113 0.080027 Cl\n0.233177 0.231796 0.254539 Cl\n0.515379 0.045611 0.242841 Cl\n",
"nsites": 34,
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"volume": 1045.6474105528046,
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"formula_full": "Sr6 La4 Cl24",
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"spacegroup": 15
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{
"id": "mp-769008",
"created_at": "2022-09-04T14:40:05.875348Z",
"structure_string": "Li8 Bi6 O16\n1.0\n4.252135 0.000000 0.000000\n0.000000 6.560555 0.000000\n0.000000 0.197961 14.071568\nLi Bi O\n8 6 16\ndirect\n0.250000 0.799213 0.395289 Li\n0.250000 0.965508 0.676003 Li\n0.750000 0.388148 0.040823 Li\n0.750000 0.589063 0.317300 Li\n0.250000 0.410937 0.682700 Li\n0.250000 0.611852 0.959177 Li\n0.750000 0.034492 0.323997 Li\n0.750000 0.200787 0.604711 Li\n0.750000 0.845198 0.085590 Bi\n0.750000 0.686976 0.551482 Bi\n0.750000 0.689270 0.806076 Bi\n0.250000 0.310730 0.193924 Bi\n0.250000 0.313024 0.448518 Bi\n0.250000 0.154802 0.914410 Bi\n0.250000 0.895003 0.048557 O\n0.750000 0.567228 0.174547 O\n0.750000 0.812281 0.414783 O\n0.750000 0.914169 0.654948 O\n0.250000 0.879862 0.812861 O\n0.250000 0.525483 0.331750 O\n0.250000 0.630457 0.533743 O\n0.250000 0.361067 0.035767 O\n0.750000 0.638933 0.964233 O\n0.750000 0.369543 0.466257 O\n0.750000 0.474517 0.668250 O\n0.750000 0.120138 0.187139 O\n0.250000 0.085831 0.345052 O\n0.250000 0.187719 0.585217 O\n0.250000 0.432772 0.825453 O\n0.750000 0.104997 0.951443 O\n",
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"elements": [
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"density_atomic": 0.07642424128601606,
"volume": 392.5456045775535,
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"formula_full": "Li8 Bi6 O16",
"formula_reduced": "Li4Bi3O8",
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{
"id": "mp-3159",
"created_at": "2022-09-04T14:40:15.555346Z",
"structure_string": "Al2 Cd1 Se4\n1.0\n-2.939618 2.939618 5.441572\n2.939618 -2.939618 5.441572\n2.939618 2.939618 -5.441572\nAl Cd Se\n2 1 4\ndirect\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cd\n0.132208 0.592988 0.999040 Se\n0.593947 0.133167 0.000960 Se\n0.407012 0.406053 0.539220 Se\n0.866833 0.867792 0.460780 Se\n",
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"formula_full": "Al2 Cd1 Se4",
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{
"id": "mp-1204450",
"created_at": "2022-09-04T14:40:05.897600Z",
"structure_string": "Dy6 Ge26 Rh8\n1.0\n9.027852 0.000000 0.000000\n0.000000 9.027852 0.000000\n0.000000 0.000000 9.027852\nDy Ge Rh\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Dy\n0.500000 0.250000 0.000000 Dy\n0.750000 0.000000 0.500000 Dy\n0.000000 0.500000 0.250000 Dy\n0.500000 0.750000 0.000000 Dy\n0.250000 0.000000 0.500000 Dy\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.810062 0.351924 0.500000 Ge\n0.648076 0.500000 0.810062 Ge\n0.500000 0.189938 0.648076 Ge\n0.189938 0.648076 0.500000 Ge\n0.351924 0.500000 0.189938 Ge\n0.500000 0.810062 0.351924 Ge\n0.810062 0.648076 0.500000 Ge\n0.648076 0.500000 0.189938 Ge\n0.189938 0.351924 0.500000 Ge\n0.351924 0.500000 0.810062 Ge\n0.500000 0.810062 0.648076 Ge\n0.500000 0.189938 0.351924 Ge\n0.310062 0.000000 0.851924 Ge\n0.148076 0.310062 0.000000 Ge\n0.000000 0.148076 0.689938 Ge\n0.689938 0.000000 0.148076 Ge\n0.851924 0.689938 0.000000 Ge\n0.000000 0.851924 0.310062 Ge\n0.310062 0.000000 0.148076 Ge\n0.148076 0.689938 0.000000 Ge\n0.689938 0.000000 0.851924 Ge\n0.851924 0.310062 0.000000 Ge\n0.000000 0.148076 0.310062 Ge\n0.000000 0.851924 0.689938 Ge\n0.750000 0.250000 0.750000 Rh\n0.250000 0.750000 0.250000 Rh\n0.750000 0.750000 0.250000 Rh\n0.250000 0.250000 0.750000 Rh\n0.250000 0.750000 0.750000 Rh\n0.750000 0.250000 0.250000 Rh\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 40,
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"formula_full": "Dy6 Ge26 Rh8",
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},
{
"id": "mp-1096416",
"created_at": "2022-09-04T14:40:05.903758Z",
"structure_string": "Li2 Mg1 Au1\n1.0\n-5.408449 5.498078 7.638034\n5.408449 -5.498078 7.638034\n5.408449 5.498078 -7.638034\nLi Mg Au\n2 1 1\ndirect\n0.724392 0.000000 0.724392 Li\n0.275608 0.000000 0.275608 Li\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Au\n",
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"formula_full": "Li2 Mg1 Au1",
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{
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"structure_string": "Er6 Ga17 Pd5\n1.0\n2.138174 7.860256 0.000000\n-2.138174 7.860256 0.000000\n0.000000 3.871283 15.158627\nEr Ga Pd\n6 17 5\ndirect\n0.749351 0.749351 0.751335 Er\n0.250649 0.250649 0.248665 Er\n0.600401 0.600401 0.599932 Er\n0.096280 0.096280 0.096331 Er\n0.903720 0.903720 0.903669 Er\n0.399599 0.399599 0.400068 Er\n0.821500 0.821500 0.540260 Ga\n0.326860 0.326860 0.041850 Ga\n0.673140 0.673140 0.958150 Ga\n0.178500 0.178500 0.459740 Ga\n0.542334 0.542334 0.826703 Ga\n0.040385 0.040385 0.321823 Ga\n0.959615 0.959615 0.678177 Ga\n0.457666 0.457666 0.173297 Ga\n0.264432 0.264432 0.895592 Ga\n0.760634 0.760634 0.394226 Ga\n0.239366 0.239366 0.605774 Ga\n0.735568 0.735568 0.104408 Ga\n0.395470 0.395470 0.761730 Ga\n0.893823 0.893823 0.263685 Ga\n0.106177 0.106177 0.736315 Ga\n0.604530 0.604530 0.238270 Ga\n0.000000 0.000000 0.500000 Ga\n0.100419 0.100419 0.899613 Pd\n0.590321 0.590321 0.409331 Pd\n0.409679 0.409679 0.590669 Pd\n0.899581 0.899581 0.100387 Pd\n0.500000 0.500000 0.000000 Pd\n",
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{
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"structure_string": "Yb3 Se4\n1.0\n4.105213 -5.898782 0.000000\n4.105213 5.898782 0.000000\n0.000000 0.000000 4.179611\nYb Se\n3 4\ndirect\n0.000000 0.500000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.753170 0.246830 0.500000 Se\n0.759953 0.759953 0.000000 Se\n0.246830 0.753170 0.500000 Se\n0.240047 0.240047 0.000000 Se\n",
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{
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"created_at": "2022-09-04T14:40:05.917033Z",
"structure_string": "Ba3 As2 O8\n1.0\n7.401241 -2.940736 0.000000\n7.401241 2.940736 0.000000\n6.232798 0.000000 4.957673\nBa As O\n3 2 8\ndirect\n0.793031 0.793031 0.793031 Ba\n0.206969 0.206969 0.206969 Ba\n0.000000 0.000000 0.000000 Ba\n0.592783 0.592783 0.592783 As\n0.407218 0.407218 0.407217 As\n0.672178 0.672178 0.672178 O\n0.327822 0.327822 0.327822 O\n0.726194 0.726194 0.245575 O\n0.245575 0.726194 0.726194 O\n0.726194 0.245575 0.726194 O\n0.754425 0.273806 0.273806 O\n0.273806 0.273806 0.754425 O\n0.273806 0.754425 0.273806 O\n",
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{
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{
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{
"id": "mp-554269",
"created_at": "2022-09-04T14:40:05.965947Z",
"structure_string": "K6 P2 W24 O80\n1.0\n11.996187 0.000000 0.000000\n0.000000 11.996187 0.000000\n0.000000 0.000000 11.996187\nK P W O\n6 2 24 80\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.500000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.214081 0.214081 0.007681 W\n0.507681 0.714081 0.285919 W\n0.214081 0.785919 0.992319 W\n0.214081 0.992319 0.785919 W\n0.992319 0.214081 0.785919 W\n0.492319 0.714081 0.714081 W\n0.785919 0.992319 0.214081 W\n0.714081 0.285919 0.507681 W\n0.007681 0.214081 0.214081 W\n0.714081 0.492319 0.714081 W\n0.992319 0.785919 0.214081 W\n0.214081 0.007681 0.214081 W\n0.007681 0.785919 0.785919 W\n0.785919 0.214081 0.992319 W\n0.492319 0.285919 0.285919 W\n0.285919 0.507681 0.714081 W\n0.785919 0.007681 0.785919 W\n0.285919 0.285919 0.492319 W\n0.507681 0.285919 0.714081 W\n0.714081 0.507681 0.285919 W\n0.785919 0.785919 0.007681 W\n0.285919 0.714081 0.507681 W\n0.714081 0.714081 0.492319 W\n0.285919 0.492319 0.285919 W\n0.315264 0.015633 0.684736 O\n0.123619 0.716538 0.876381 O\n0.402126 0.245673 0.597874 O\n0.745673 0.902126 0.902126 O\n0.097874 0.745673 0.097874 O\n0.123619 0.283462 0.123619 O\n0.254327 0.902126 0.097874 O\n0.902126 0.902126 0.745673 O\n0.216538 0.376381 0.376381 O\n0.815264 0.484367 0.184736 O\n0.315264 0.315264 0.984367 O\n0.425533 0.574467 0.574467 O\n0.876381 0.716538 0.123619 O\n0.623619 0.216538 0.623619 O\n0.184736 0.184736 0.515633 O\n0.984367 0.684736 0.684736 O\n0.716538 0.123619 0.876381 O\n0.623619 0.376381 0.783462 O\n0.097874 0.254327 0.902126 O\n0.074467 0.925533 0.925533 O\n0.402126 0.597874 0.245673 O\n0.684736 0.984367 0.684736 O\n0.097874 0.097874 0.745673 O\n0.754327 0.597874 0.597874 O\n0.123619 0.123619 0.283462 O\n0.283462 0.876381 0.876381 O\n0.574467 0.425533 0.574467 O\n0.402126 0.402126 0.754327 O\n0.902126 0.097874 0.254327 O\n0.815264 0.815264 0.515633 O\n0.515633 0.184736 0.184736 O\n0.283462 0.123619 0.123619 O\n0.484367 0.184736 0.815264 O\n0.815264 0.515633 0.815264 O\n0.216538 0.623619 0.623619 O\n0.376381 0.623619 0.783462 O\n0.184736 0.515633 0.184736 O\n0.484367 0.815264 0.184736 O\n0.597874 0.402126 0.245673 O\n0.574467 0.574467 0.425533 O\n0.925533 0.074467 0.925533 O\n0.597874 0.597874 0.754327 O\n0.402126 0.754327 0.402126 O\n0.754327 0.402126 0.402126 O\n0.902126 0.745673 0.902126 O\n0.876381 0.283462 0.876381 O\n0.245673 0.402126 0.597874 O\n0.254327 0.097874 0.902126 O\n0.597874 0.754327 0.597874 O\n0.684736 0.315264 0.015633 O\n0.015633 0.315264 0.684736 O\n0.074467 0.074467 0.074467 O\n0.876381 0.123619 0.716538 O\n0.623619 0.623619 0.216538 O\n0.184736 0.815264 0.484367 O\n0.876381 0.876381 0.283462 O\n0.925533 0.925533 0.074467 O\n0.376381 0.376381 0.216538 O\n0.123619 0.876381 0.716538 O\n0.376381 0.216538 0.376381 O\n0.716538 0.876381 0.123619 O\n0.984367 0.315264 0.315264 O\n0.597874 0.245673 0.402126 O\n0.783462 0.623619 0.376381 O\n0.245673 0.597874 0.402126 O\n0.515633 0.815264 0.815264 O\n0.184736 0.484367 0.815264 O\n0.097874 0.902126 0.254327 O\n0.902126 0.254327 0.097874 O\n0.425533 0.425533 0.425533 O\n0.315264 0.684736 0.015633 O\n0.684736 0.015633 0.315264 O\n0.315264 0.984367 0.315264 O\n0.783462 0.376381 0.623619 O\n0.015633 0.684736 0.315264 O\n0.815264 0.184736 0.484367 O\n0.684736 0.684736 0.984367 O\n0.745673 0.097874 0.097874 O\n0.623619 0.783462 0.376381 O\n0.376381 0.783462 0.623619 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"K",
"P",
"W",
"O"
],
"chemical_system": "K-O-P-W",
"density": 5.760342402882346,
"density_atomic": 0.06487663882203157,
"volume": 1726.3533073474473,
"volume_molar": 9.282448766373099,
"formula_full": "K6 P2 W24 O80",
"formula_reduced": "K3P(W3O10)4",
"formula_anonymous": "AB3C12D40",
"energy": -973.90525607,
"energy_per_atom": -8.695582643482142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.43325607,
"band_gap": 3.0675,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0604984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.619000Z",
"spacegroup": 224
}
]
}