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{
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{
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"structure_string": "Rb4 U12 Pt8 Se34\n1.0\n10.659916 0.000000 0.000000\n0.000000 10.659916 0.000000\n0.000000 0.000000 13.635931\nRb U Pt Se\n4 12 8 34\ndirect\n0.500000 0.500000 0.236020 Rb\n0.000000 0.000000 0.736020 Rb\n0.500000 0.500000 0.763980 Rb\n0.000000 0.000000 0.263980 Rb\n0.000000 0.500000 0.250000 U\n0.500000 0.000000 0.750000 U\n0.500000 0.000000 0.250000 U\n0.000000 0.500000 0.750000 U\n0.621134 0.744950 0.500000 U\n0.378866 0.255050 0.500000 U\n0.878866 0.244950 0.000000 U\n0.121134 0.755050 0.000000 U\n0.744950 0.378866 0.500000 U\n0.255050 0.621134 0.500000 U\n0.244950 0.121134 0.000000 U\n0.755050 0.878866 0.000000 U\n0.930528 0.637975 0.500000 Pt\n0.069472 0.362025 0.500000 Pt\n0.569472 0.137975 0.000000 Pt\n0.430528 0.862025 0.000000 Pt\n0.637975 0.069472 0.500000 Pt\n0.362025 0.930528 0.500000 Pt\n0.137975 0.430528 0.000000 Pt\n0.862025 0.569472 0.000000 Pt\n0.774716 0.590721 0.366608 Se\n0.225284 0.409279 0.366608 Se\n0.725284 0.090721 0.866608 Se\n0.274716 0.909279 0.866608 Se\n0.590721 0.225284 0.366608 Se\n0.409279 0.774716 0.366608 Se\n0.090721 0.274716 0.866608 Se\n0.909279 0.725284 0.866608 Se\n0.225284 0.409279 0.633392 Se\n0.774716 0.590721 0.633392 Se\n0.274716 0.909279 0.133392 Se\n0.725284 0.090721 0.133392 Se\n0.409279 0.774716 0.633392 Se\n0.590721 0.225284 0.633392 Se\n0.909279 0.725284 0.133392 Se\n0.090721 0.274716 0.133392 Se\n0.574206 0.784538 0.131811 Se\n0.425794 0.215462 0.131811 Se\n0.925794 0.284538 0.631811 Se\n0.074206 0.715462 0.631811 Se\n0.784538 0.425794 0.131811 Se\n0.215462 0.574206 0.131811 Se\n0.284538 0.074206 0.631811 Se\n0.715462 0.925794 0.631811 Se\n0.425794 0.215462 0.868189 Se\n0.574206 0.784538 0.868189 Se\n0.074206 0.715462 0.368189 Se\n0.925794 0.284538 0.368189 Se\n0.215462 0.574206 0.868189 Se\n0.784538 0.425794 0.868189 Se\n0.715462 0.925794 0.368189 Se\n0.284538 0.074206 0.368189 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.000000 Se\n",
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"formula_full": "Rb4 U12 Pt8 Se34",
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{
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"structure_string": "Ce2 Co4\n1.0\n0.000000 3.534599 3.534599\n3.534599 0.000000 3.534599\n3.534599 3.534599 0.000000\nCe Co\n2 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n",
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{
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"created_at": "2022-09-04T14:40:18.094425Z",
"structure_string": "Cr6 Te2 O16\n1.0\n5.980154 -0.000026 -0.000090\n-2.990099 5.178917 0.000103\n-0.000147 0.000121 9.180199\nCr Te O\n6 2 16\ndirect\n0.170687 0.829301 0.212947 Cr\n0.170698 0.341429 0.213000 Cr\n0.658540 0.829269 0.212993 Cr\n0.341459 0.170742 0.712954 Cr\n0.829306 0.658590 0.712960 Cr\n0.829314 0.170734 0.712958 Cr\n0.333337 0.666687 0.490552 Te\n0.666665 0.333343 0.990546 Te\n0.172061 0.827971 0.596905 O\n0.044032 0.522015 0.345193 O\n0.333328 0.666635 0.108842 O\n0.999931 0.000008 0.293326 O\n0.000024 0.000006 0.793298 O\n0.172056 0.344090 0.596898 O\n0.477982 0.955974 0.345190 O\n0.477979 0.521999 0.345203 O\n0.344072 0.172068 0.096898 O\n0.655931 0.827969 0.596896 O\n0.522037 0.478005 0.845168 O\n0.522038 0.044046 0.845180 O\n0.666686 0.333365 0.608814 O\n0.827918 0.655926 0.096903 O\n0.955987 0.477997 0.845185 O\n0.827934 0.172037 0.096913 O\n",
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{
"id": "mp-1184336",
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"structure_string": "Fe1 Ir3\n1.0\n-1.904076 1.904076 3.794736\n1.904076 -1.904076 3.794736\n1.904076 1.904076 -3.794736\nFe Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.750000 0.250000 0.500000 Ir\n0.250000 0.750000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n",
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{
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{
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{
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{
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{
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"id": "mp-769465",
"created_at": "2022-09-04T14:40:22.101888Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n8.462468 0.000000 0.000000\n-1.941054 8.255508 0.000000\n-0.098029 -0.129203 9.012318\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.758696 0.008741 0.920332 Na\n0.613037 0.610857 0.766150 Na\n0.885478 0.387263 0.761566 Na\n0.365349 0.855362 0.747118 Na\n0.129578 0.137437 0.744107 Na\n0.870422 0.862563 0.255893 Na\n0.634651 0.144638 0.252882 Na\n0.386963 0.389143 0.233850 Na\n0.114522 0.612737 0.238434 Na\n0.241304 0.991259 0.079668 Na\n0.515922 0.264932 0.643627 Mn\n0.014013 0.765329 0.642433 Mn\n0.484078 0.735068 0.356373 Mn\n0.985987 0.234671 0.357567 Mn\n0.724055 0.975180 0.581153 P\n0.227194 0.476383 0.576915 P\n0.772806 0.523617 0.423085 P\n0.275945 0.024820 0.418847 P\n0.994550 0.747645 0.933053 C\n0.483250 0.230605 0.932064 C\n0.516750 0.769395 0.067936 C\n0.005450 0.252355 0.066947 C\n0.520157 0.776464 0.926396 O\n0.000911 0.244495 0.924933 O\n0.591660 0.339390 0.861382 O\n0.101812 0.854413 0.859363 O\n0.889724 0.643787 0.855240 O\n0.380706 0.127562 0.849851 O\n0.854631 0.921575 0.677332 O\n0.363700 0.421698 0.666388 O\n0.668693 0.107685 0.676196 O\n0.174275 0.610784 0.666905 O\n0.574032 0.826905 0.556901 O\n0.714279 0.463583 0.579342 O\n0.210657 0.961673 0.570755 O\n0.079463 0.327411 0.559195 O\n0.920537 0.672589 0.440805 O\n0.789343 0.038327 0.429245 O\n0.285721 0.536417 0.420658 O\n0.425968 0.173095 0.443099 O\n0.825725 0.389216 0.333095 O\n0.636300 0.578302 0.333612 O\n0.331307 0.892315 0.323804 O\n0.145369 0.078425 0.322668 O\n0.619294 0.872438 0.150149 O\n0.110276 0.356213 0.144760 O\n0.898188 0.145587 0.140637 O\n0.408340 0.660610 0.138618 O\n0.999089 0.755505 0.075067 O\n0.479843 0.223536 0.073604 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.820858716475236,
"density_atomic": 0.07941319238490163,
"volume": 629.618310238164,
"volume_molar": 7.583300178655145,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -363.8476714,
"energy_per_atom": -7.276953428000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.9396714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.798000Z",
"spacegroup": 2
},
{
"id": "mp-504900",
"created_at": "2022-09-04T14:40:18.219056Z",
"structure_string": "Eu2 Sb4 Pd4\n1.0\n4.667523 0.000000 0.000000\n0.000000 4.667523 0.000000\n0.000000 0.000000 10.722662\nEu Sb Pd\n2 4 4\ndirect\n0.500000 0.000000 0.240732 Eu\n0.000000 0.500000 0.759268 Eu\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.873389 Sb\n0.000000 0.500000 0.126611 Sb\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.629353 Pd\n0.000000 0.500000 0.370647 Pd\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Eu",
"Sb",
"Pd"
],
"chemical_system": "Eu-Pd-Sb",
"density": 8.648454288069022,
"density_atomic": 0.042807951927900045,
"volume": 233.6014583655545,
"volume_molar": 14.067808640186486,
"formula_full": "Eu2 Sb4 Pd4",
"formula_reduced": "Eu(SbPd)2",
"formula_anonymous": "AB2C2",
"energy": -66.4299989,
"energy_per_atom": -6.6429998900000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.6619989,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8355483,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.523000Z",
"spacegroup": 129
}
]
}