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{
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{
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{
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{
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"structure_string": "Ba6 Mn6 N10\n1.0\n5.934069 -0.015770 -0.046626\n-0.694165 7.442275 0.008216\n-2.122557 -3.031805 8.200763\nBa Mn N\n6 6 10\ndirect\n0.808467 0.421249 0.610285 Ba\n0.191533 0.578751 0.389715 Ba\n0.652954 0.863667 0.878267 Ba\n0.347046 0.136333 0.121733 Ba\n0.655145 0.680680 0.215350 Ba\n0.344855 0.319320 0.784650 Ba\n0.914936 0.323761 0.973274 Mn\n0.085064 0.676239 0.026726 Mn\n0.679440 0.971386 0.578584 Mn\n0.320560 0.028614 0.421416 Mn\n0.073504 0.890469 0.710526 Mn\n0.926496 0.109531 0.289474 Mn\n0.910731 0.124423 0.780280 N\n0.089269 0.875577 0.219720 N\n0.786196 0.745951 0.540911 N\n0.213804 0.254049 0.459089 N\n0.780824 0.527156 0.930636 N\n0.219176 0.472844 0.069364 N\n0.367031 0.952551 0.605060 N\n0.632969 0.047449 0.394940 N\n0.146733 0.775728 0.876725 N\n0.853267 0.224272 0.123275 N\n",
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{
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"structure_string": "Nd8 Ge14\n1.0\n3.024237 -7.024087 0.000000\n3.024237 7.024087 0.000000\n0.000000 0.000000 12.093275\nNd Ge\n8 14\ndirect\n0.514378 0.514378 0.500000 Nd\n0.485622 0.485622 0.000000 Nd\n0.004879 0.995121 0.250000 Nd\n0.995121 0.004879 0.750000 Nd\n0.018114 0.508560 0.619679 Nd\n0.508560 0.018114 0.380321 Nd\n0.981886 0.491440 0.119679 Nd\n0.491440 0.981886 0.880321 Nd\n0.561034 0.438966 0.250000 Ge\n0.438966 0.561034 0.750000 Ge\n0.819991 0.525641 0.837095 Ge\n0.525641 0.819991 0.162905 Ge\n0.180009 0.474359 0.337095 Ge\n0.474359 0.180009 0.662905 Ge\n0.080916 0.426183 0.871290 Ge\n0.426183 0.080916 0.128710 Ge\n0.929663 0.106601 0.489676 Ge\n0.106601 0.929663 0.510324 Ge\n0.070337 0.893399 0.989676 Ge\n0.893399 0.070337 0.010324 Ge\n0.573817 0.919084 0.628710 Ge\n0.919084 0.573817 0.371290 Ge\n",
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{
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"created_at": "2022-09-04T14:47:26.071617Z",
"structure_string": "Na9 U3 Si4 O20 F2\n1.0\n5.946702 0.000000 0.000000\n0.000874 7.483536 0.000000\n1.107810 0.010043 11.994479\nNa U Si O F\n9 3 4 20 2\ndirect\n0.000000 0.500000 0.000000 Na\n0.285742 0.000135 0.280665 Na\n0.714258 0.999865 0.719335 Na\n0.500055 0.260734 0.000033 Na\n0.499945 0.739266 0.999967 Na\n0.999851 0.767465 0.499911 Na\n0.000149 0.232535 0.500089 Na\n0.500076 0.231033 0.499968 Na\n0.499924 0.768967 0.500032 Na\n0.000000 0.000000 0.000000 U\n0.713868 0.500219 0.716951 U\n0.286132 0.499781 0.283049 U\n0.202632 0.215008 0.764643 Si\n0.797368 0.784992 0.235357 Si\n0.202438 0.785379 0.764691 Si\n0.797562 0.214621 0.235309 Si\n0.171642 0.235887 0.900638 O\n0.828358 0.764113 0.099362 O\n0.988597 0.294039 0.703377 O\n0.011403 0.705961 0.296623 O\n0.448446 0.286957 0.709927 O\n0.551554 0.713043 0.290073 O\n0.200738 0.000242 0.736767 O\n0.799262 0.999758 0.263233 O\n0.988360 0.706634 0.703428 O\n0.011640 0.293366 0.296572 O\n0.171230 0.764090 0.900679 O\n0.828770 0.235910 0.099321 O\n0.448294 0.713510 0.710074 O\n0.551706 0.286490 0.289926 O\n0.253131 0.999715 0.085201 O\n0.746869 0.000285 0.914799 O\n0.736963 0.500661 0.557876 O\n0.263037 0.499339 0.442124 O\n0.687129 0.499936 0.875738 O\n0.312871 0.500064 0.124262 O\n0.256194 0.999824 0.466649 F\n0.743806 0.000176 0.533351 F\n",
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{
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"density_atomic": 0.01682229087705337,
"volume": 237.7797429157668,
"volume_molar": 35.79857704288401,
"formula_full": "Ba3 Yb1",
"formula_reduced": "Ba3Yb",
"formula_anonymous": "AB3",
"energy": -7.12684207,
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"formation_energy": null,
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"energy_uncorrected": -7.12684207,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0037448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.332000Z",
"spacegroup": 139
},
{
"id": "mp-22136",
"created_at": "2022-09-04T14:47:26.070350Z",
"structure_string": "Co4 Ge4 O12\n1.0\n4.568961 4.891864 0.000000\n-4.568961 4.891864 0.000000\n0.000000 1.060046 5.129629\nCo Ge O\n4 4 12\ndirect\n0.906149 0.093851 0.750000 Co\n0.730121 0.269879 0.250000 Co\n0.093851 0.906149 0.250000 Co\n0.269879 0.730121 0.750000 Co\n0.605353 0.795634 0.215119 Ge\n0.795634 0.605353 0.715119 Ge\n0.204366 0.394647 0.284881 Ge\n0.394647 0.204366 0.784881 Ge\n0.571455 0.710492 0.910305 O\n0.289508 0.428545 0.589695 O\n0.372655 0.864116 0.384062 O\n0.792737 0.977428 0.135340 O\n0.977428 0.792737 0.635340 O\n0.428545 0.289508 0.089695 O\n0.710492 0.571455 0.410305 O\n0.135884 0.627345 0.115938 O\n0.864116 0.372655 0.884062 O\n0.207263 0.022572 0.864660 O\n0.022572 0.207263 0.364660 O\n0.627345 0.135884 0.615938 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Co",
"Ge",
"O"
],
"chemical_system": "Co-Ge-O",
"density": 5.201618156501582,
"density_atomic": 0.08722123233783824,
"volume": 229.30196540371074,
"volume_molar": 6.904443561028982,
"formula_full": "Co4 Ge4 O12",
"formula_reduced": "CoGeO3",
"formula_anonymous": "ABC3",
"energy": -142.11958698,
"energy_per_atom": -7.105979349,
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"energy_uncorrected": -127.32358698,
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"is_magnetic": true,
"total_magnetization": 12.0000117,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.795000Z",
"spacegroup": 15
}
]
}