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{
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{
"id": "mp-1196975",
"created_at": "2022-09-04T14:47:21.607877Z",
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{
"id": "mp-684887",
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"structure_string": "Fe48 N22\n1.0\n5.464411 4.313310 0.000000\n-5.464411 4.313310 0.000000\n0.000000 0.016843 14.159725\nFe N\n48 22\ndirect\n0.183656 0.062035 0.972244 Fe\n0.191014 0.064813 0.638257 Fe\n0.193732 0.068701 0.303735 Fe\n0.688004 0.066268 0.861089 Fe\n0.564857 0.186416 0.694266 Fe\n0.685369 0.062297 0.527242 Fe\n0.564984 0.185611 0.359040 Fe\n0.686038 0.067011 0.198148 Fe\n0.566103 0.189767 0.029873 Fe\n0.437034 0.318299 0.859763 Fe\n0.435553 0.314261 0.527379 Fe\n0.449449 0.312805 0.195199 Fe\n0.685739 0.564447 0.972621 Fe\n0.068701 0.193732 0.803735 Fe\n0.681701 0.562966 0.640237 Fe\n0.062035 0.183656 0.472244 Fe\n0.687195 0.550551 0.304801 Fe\n0.064813 0.191014 0.138257 Fe\n0.937703 0.314631 0.972758 Fe\n0.813584 0.435143 0.805734 Fe\n0.933732 0.311996 0.638911 Fe\n0.810233 0.433897 0.470127 Fe\n0.932989 0.313962 0.301852 Fe\n0.814389 0.435016 0.140960 Fe\n0.067011 0.686038 0.698148 Fe\n0.185611 0.564984 0.859040 Fe\n0.189767 0.566103 0.529873 Fe\n0.066268 0.688004 0.361089 Fe\n0.186416 0.564857 0.194266 Fe\n0.062297 0.685369 0.027242 Fe\n0.935187 0.808986 0.861743 Fe\n0.937965 0.816344 0.527756 Fe\n0.312805 0.449449 0.695199 Fe\n0.318299 0.437034 0.359763 Fe\n0.931299 0.806268 0.196265 Fe\n0.314261 0.435553 0.027379 Fe\n0.550551 0.687195 0.804801 Fe\n0.564447 0.685739 0.472621 Fe\n0.562966 0.681701 0.140237 Fe\n0.433897 0.810233 0.970127 Fe\n0.313962 0.932989 0.801852 Fe\n0.435016 0.814389 0.640960 Fe\n0.314631 0.937703 0.472758 Fe\n0.311996 0.933732 0.138911 Fe\n0.435143 0.813584 0.305734 Fe\n0.806268 0.931299 0.696265 Fe\n0.808986 0.935187 0.361743 Fe\n0.816344 0.937965 0.027756 Fe\n0.319218 0.183776 0.748479 N\n0.318076 0.183589 0.416179 N\n0.318479 0.178044 0.082229 N\n0.679000 0.319615 0.917847 N\n0.821065 0.178935 0.750000 N\n0.680385 0.321000 0.582153 N\n0.815464 0.180795 0.087226 N\n0.819205 0.184536 0.412774 N\n0.816224 0.680782 0.751521 N\n0.816411 0.681924 0.083821 N\n0.821956 0.681521 0.417771 N\n0.183589 0.318076 0.916179 N\n0.178044 0.318479 0.582229 N\n0.183776 0.319218 0.248479 N\n0.319615 0.679000 0.417847 N\n0.321000 0.680385 0.082153 N\n0.184536 0.819205 0.912774 N\n0.180795 0.815464 0.587226 N\n0.178935 0.821065 0.250000 N\n0.681521 0.821956 0.917771 N\n0.681924 0.816411 0.583821 N\n0.680782 0.816224 0.251521 N\n",
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{
"id": "mp-1220333",
"created_at": "2022-09-04T14:45:41.619585Z",
"structure_string": "Nd1 Er3 Fe34\n1.0\n4.237759 4.805783 0.000000\n-4.237759 4.805783 0.000000\n0.000000 2.117647 12.619669\nNd Er Fe\n1 3 34\ndirect\n0.341574 0.341574 0.671216 Nd\n0.340717 0.340717 0.170464 Er\n0.659970 0.659970 0.829570 Er\n0.659258 0.659258 0.329512 Er\n0.704866 0.294822 0.000549 Fe\n0.708523 0.293007 0.498725 Fe\n0.293738 0.997541 0.854266 Fe\n0.295362 0.999874 0.351871 Fe\n0.999196 0.707431 0.646847 Fe\n0.000465 0.704601 0.147727 Fe\n0.707431 0.999196 0.646847 Fe\n0.704601 0.000465 0.147727 Fe\n0.997541 0.293738 0.854266 Fe\n0.999874 0.295362 0.351871 Fe\n0.293007 0.708523 0.498725 Fe\n0.294822 0.704866 0.000549 Fe\n0.999027 0.999027 0.750631 Fe\n0.999895 0.999895 0.249878 Fe\n0.999904 0.500001 0.000468 Fe\n0.999088 0.500815 0.499004 Fe\n0.500001 0.999904 0.000468 Fe\n0.500815 0.999088 0.499004 Fe\n0.095906 0.095906 0.548047 Fe\n0.096933 0.096933 0.049064 Fe\n0.902668 0.902668 0.951766 Fe\n0.902958 0.902958 0.450312 Fe\n0.154782 0.658169 0.829505 Fe\n0.156304 0.656419 0.327783 Fe\n0.657981 0.657981 0.577081 Fe\n0.655841 0.655841 0.077832 Fe\n0.658169 0.154782 0.829505 Fe\n0.656419 0.156304 0.327783 Fe\n0.843674 0.343529 0.671676 Fe\n0.843668 0.343686 0.171849 Fe\n0.343967 0.343967 0.923559 Fe\n0.343842 0.343842 0.420525 Fe\n0.343529 0.843674 0.671676 Fe\n0.343686 0.843668 0.171849 Fe\n",
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{
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"structure_string": "Mn39 In13\n1.0\n6.527734 -6.539382 0.000000\n6.527734 6.539382 0.000000\n-0.023317 0.000000 9.239821\nMn In\n39 13\ndirect\n0.847008 0.847008 0.847008 Mn\n0.836908 0.160212 0.160212 Mn\n0.160212 0.160212 0.836908 Mn\n0.160212 0.836908 0.160212 Mn\n0.595924 0.595924 0.595924 Mn\n0.588167 0.404812 0.404812 Mn\n0.404812 0.404812 0.588167 Mn\n0.404812 0.588167 0.404812 Mn\n0.495383 0.850406 0.495383 Mn\n0.495383 0.495383 0.850406 Mn\n0.850406 0.495383 0.495383 Mn\n0.499503 0.150561 0.499503 Mn\n0.499503 0.499503 0.150561 Mn\n0.150561 0.499503 0.499503 Mn\n0.028918 0.320657 0.320657 Mn\n0.320657 0.028918 0.320657 Mn\n0.320657 0.320657 0.028918 Mn\n0.067221 0.719911 0.719911 Mn\n0.286147 0.931120 0.705772 Mn\n0.286147 0.705772 0.931120 Mn\n0.931120 0.705772 0.286147 Mn\n0.705772 0.931120 0.286147 Mn\n0.719911 0.719911 0.067221 Mn\n0.931120 0.286147 0.705772 Mn\n0.719911 0.067221 0.719911 Mn\n0.705772 0.286147 0.931120 Mn\n0.330040 0.330040 0.330040 Mn\n0.344371 0.655825 0.655825 Mn\n0.655825 0.655825 0.344371 Mn\n0.655825 0.344371 0.655825 Mn\n0.993071 0.347283 0.993071 Mn\n0.993071 0.993071 0.347283 Mn\n0.347283 0.993071 0.993071 Mn\n0.999872 0.668997 0.999872 Mn\n0.999872 0.999872 0.668997 Mn\n0.668997 0.999872 0.999872 Mn\n0.100227 0.906246 0.906246 Mn\n0.906246 0.906246 0.100227 Mn\n0.906246 0.100227 0.906246 Mn\n0.547071 0.810724 0.810724 In\n0.810724 0.547071 0.810724 In\n0.810724 0.810724 0.547071 In\n0.541981 0.186913 0.186913 In\n0.799412 0.458054 0.179799 In\n0.799412 0.179799 0.458054 In\n0.458054 0.179799 0.799412 In\n0.179799 0.458054 0.799412 In\n0.186913 0.186913 0.541981 In\n0.458054 0.799412 0.179799 In\n0.186913 0.541981 0.186913 In\n0.179799 0.799412 0.458054 In\n0.128052 0.128052 0.128052 In\n",
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{
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{
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"id": "mp-1245119",
"created_at": "2022-09-04T14:40:01.799736Z",
"structure_string": "Co30 O60\n1.0\n10.315673 0.250831 -0.663739\n0.278059 11.107402 0.180660\n-0.684294 0.176908 10.493518\nCo O\n30 60\ndirect\n0.038231 0.894771 0.596049 Co\n0.436511 0.173466 0.272850 Co\n0.960771 0.579307 0.425247 Co\n0.675960 0.103612 0.217439 Co\n0.619487 0.648794 0.157821 Co\n0.478535 0.103254 0.948449 Co\n0.737720 0.900540 0.713166 Co\n0.021850 0.091766 0.195688 Co\n0.755015 0.507568 0.869851 Co\n0.222290 0.451448 0.605139 Co\n0.990158 0.326901 0.778092 Co\n0.973422 0.755389 0.849305 Co\n0.798837 0.187349 0.931927 Co\n0.134443 0.506636 0.913991 Co\n0.130571 0.309518 0.125809 Co\n0.256368 0.021018 0.107434 Co\n0.611489 0.017929 0.494658 Co\n0.546321 0.762335 0.429093 Co\n0.435591 0.386418 0.095638 Co\n0.802618 0.433369 0.565633 Co\n0.458281 0.196563 0.635485 Co\n0.669805 0.722645 0.926374 Co\n0.370482 0.406270 0.833801 Co\n0.275863 0.702526 0.755018 Co\n0.253312 0.909768 0.359730 Co\n0.948767 0.693412 0.124667 Co\n0.995638 0.299111 0.426071 Co\n0.803309 0.838875 0.337566 Co\n0.713004 0.383766 0.246283 Co\n0.326426 0.947567 0.785776 Co\n0.603935 0.627264 0.550606 O\n0.173858 0.882099 0.732364 O\n0.778068 0.637237 0.080172 O\n0.769925 0.994479 0.123935 O\n0.936603 0.322186 0.596603 O\n0.831803 0.141681 0.322954 O\n0.634666 0.136953 0.927815 O\n0.485584 0.136710 0.465396 O\n0.596030 0.582115 0.880632 O\n0.123956 0.148410 0.075005 O\n0.927286 0.051461 0.321529 O\n0.328121 0.044862 0.281592 O\n0.896370 0.878999 0.476414 O\n0.380843 0.785762 0.367823 O\n0.430082 0.075188 0.763042 O\n0.930698 0.194311 0.826568 O\n0.876927 0.576991 0.563428 O\n0.565719 0.489026 0.175524 O\n0.129342 0.662865 0.847991 O\n0.066288 0.366208 0.957831 O\n0.325784 0.489558 0.974388 O\n0.937634 0.703942 0.298722 O\n0.685050 0.876437 0.865105 O\n0.099284 0.449586 0.466243 O\n0.430536 0.285904 0.950465 O\n0.505637 0.083187 0.131100 O\n0.556425 0.764717 0.035420 O\n0.633662 0.525337 0.501978 O\n0.920941 0.872995 0.719313 O\n0.601021 0.253477 0.254550 O\n0.327896 0.011713 0.958472 O\n0.612850 0.865773 0.560632 O\n0.411497 0.794543 0.774699 O\n0.609462 0.304351 0.653253 O\n0.077804 0.139303 0.518611 O\n0.766253 0.358413 0.984057 O\n0.194436 0.662296 0.576065 O\n0.866446 0.060461 0.075017 O\n0.814905 0.369015 0.114879 O\n0.052086 0.245693 0.264104 O\n0.675783 0.308494 0.555672 O\n0.351752 0.516153 0.363492 O\n0.159894 0.916722 0.483206 O\n0.073410 0.704921 0.545431 O\n0.094994 0.470103 0.178833 O\n0.666392 0.725209 0.315291 O\n0.833224 0.420749 0.385504 O\n0.006017 0.080537 0.586345 O\n0.817795 0.670673 0.842274 O\n0.692732 0.061345 0.641115 O\n0.108170 0.438969 0.748354 O\n0.339146 0.538938 0.725020 O\n0.335332 0.319132 0.682610 O\n0.088115 0.559898 0.088233 O\n0.326455 0.300723 0.196571 O\n0.660112 0.972668 0.343544 O\n0.367898 0.445504 0.457801 O\n0.002583 0.800613 0.018996 O\n0.130347 0.946176 0.201021 O\n0.819306 0.429991 0.744423 O\n",
"nsites": 90,
"nelements": 2,
"elements": [
"Co",
"O"
],
"chemical_system": "Co-O",
"density": 3.7869565222446835,
"density_atomic": 0.07523947507202061,
"volume": 1196.1805942140124,
"volume_molar": 8.003964347485807,
"formula_full": "Co30 O60",
"formula_reduced": "CoO2",
"formula_anonymous": "AB2",
"energy": -554.44073727,
"energy_per_atom": -6.160452636333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -495.64073727,
"band_gap": 0.02,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 77.9998525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.604000Z",
"spacegroup": 1
}
]
}