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{
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{
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{
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"structure_string": "Ba1 Mg14 V1 O16\n1.0\n8.754477 0.000000 0.000000\n0.000000 8.754477 0.000000\n0.000000 0.000000 4.502338\nBa Mg V O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.249022 0.500000 Mg\n0.000000 0.750978 0.500000 Mg\n0.500000 0.235453 0.500000 Mg\n0.500000 0.764547 0.500000 Mg\n0.249022 0.000000 0.500000 Mg\n0.235453 0.500000 0.500000 Mg\n0.750978 0.000000 0.500000 Mg\n0.764547 0.500000 0.500000 Mg\n0.241912 0.241912 0.000000 Mg\n0.241912 0.758088 0.000000 Mg\n0.758088 0.241912 0.000000 Mg\n0.758088 0.758088 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.249044 0.000000 0.000000 O\n0.219576 0.500000 0.000000 O\n0.750956 0.000000 0.000000 O\n0.780424 0.500000 0.000000 O\n0.249164 0.249164 0.500000 O\n0.249164 0.750836 0.500000 O\n0.750836 0.249164 0.500000 O\n0.750836 0.750836 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.249044 0.000000 O\n0.000000 0.750956 0.000000 O\n0.500000 0.219576 0.000000 O\n0.500000 0.780424 0.000000 O\n",
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{
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{
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"created_at": "2022-09-04T14:40:53.159027Z",
"structure_string": "Ca3 As1 P1\n1.0\n5.424854 0.000000 0.000000\n0.000000 5.424854 0.000000\n0.000000 0.000000 5.424854\nCa As P\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 As\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "V6 O3 F15\n1.0\n2.652919 1.451527 -4.356086\n-0.002620 12.803680 4.266454\n5.302245 -0.000509 -0.002124\nV O F\n6 3 15\ndirect\n0.308566 0.826123 0.350092 V\n0.679349 0.667308 0.655358 V\n0.683241 0.159698 0.675828 V\n0.008806 0.492992 0.974860 V\n0.988706 0.000075 0.000795 V\n0.331782 0.334126 0.346627 V\n0.026233 0.749998 0.549625 O\n0.091029 0.416941 0.692504 O\n0.885506 0.084236 0.754683 O\n0.996883 0.250115 0.414474 F\n0.254915 0.915886 0.664335 F\n0.747216 0.582936 0.921576 F\n0.600122 0.750491 0.394946 F\n0.428403 0.756125 0.979517 F\n0.258572 0.422939 0.095388 F\n0.729094 0.084317 0.338878 F\n0.671651 0.417131 0.266091 F\n0.314486 0.089407 0.923188 F\n0.086722 0.920230 0.254563 F\n0.915606 0.579110 0.326163 F\n0.585632 0.253764 0.991891 F\n0.424655 0.246022 0.582555 F\n0.657711 0.912742 0.091203 F\n0.325114 0.587290 0.754859 F\n",
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{
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"structure_string": "Ce4 Cu16 Sn4\n1.0\n5.098716 0.000000 0.000000\n0.000000 8.512561 0.000000\n0.000000 0.000000 10.600322\nCe Cu Sn\n4 16 4\ndirect\n0.979143 0.493769 0.687358 Ce\n0.479143 0.006231 0.312642 Ce\n0.020857 0.993769 0.812642 Ce\n0.520857 0.506231 0.187358 Ce\n0.799475 0.832249 0.567054 Cu\n0.700525 0.167751 0.067054 Cu\n0.299475 0.667751 0.432946 Cu\n0.509646 0.407712 0.493044 Cu\n0.487553 0.635370 0.637894 Cu\n0.529333 0.867126 0.760964 Cu\n0.009646 0.092288 0.506956 Cu\n0.970667 0.132874 0.260964 Cu\n0.012447 0.364630 0.137894 Cu\n0.470667 0.367126 0.739036 Cu\n0.490354 0.907712 0.006956 Cu\n0.990354 0.592288 0.993044 Cu\n0.029333 0.632874 0.239036 Cu\n0.200525 0.332249 0.932946 Cu\n0.512447 0.135370 0.862106 Cu\n0.987553 0.864630 0.362106 Cu\n0.492150 0.617098 0.894491 Sn\n0.007850 0.382902 0.394491 Sn\n0.992150 0.882902 0.105509 Sn\n0.507850 0.117098 0.605509 Sn\n",
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{
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"structure_string": "Li4 Co2 C4 O12\n1.0\n-0.022303 0.001980 -5.549697\n-0.013191 -8.144402 -2.771992\n-5.324340 -0.001876 2.753500\nLi Co C O\n4 2 4 12\ndirect\n0.493109 0.658149 0.951077 Li\n0.290712 0.156944 0.565812 Li\n0.900482 0.842100 0.449674 Li\n0.198660 0.343221 0.066987 Li\n0.919525 0.000020 0.004432 Co\n0.669630 0.499756 0.503857 Co\n0.923794 0.704523 0.934743 C\n0.722670 0.202929 0.559774 C\n0.377979 0.795366 0.434809 C\n0.675450 0.296951 0.059699 C\n0.755392 0.807978 0.020813 O\n0.469352 0.306525 0.475831 O\n0.313043 0.692092 0.521171 O\n0.526029 0.193186 0.975865 O\n0.094909 0.761010 0.900353 O\n0.927987 0.258252 0.591000 O\n0.605402 0.739046 0.400182 O\n0.936041 0.242163 0.090881 O\n0.910378 0.555223 0.882033 O\n0.762770 0.053949 0.614732 O\n0.215372 0.944768 0.381509 O\n0.566321 0.445851 0.114768 O\n",
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{
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{
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{
"id": "mp-1026388",
"created_at": "2022-09-04T14:40:52.929699Z",
"structure_string": "Mg14 Ti1 Cd1\n1.0\n6.350277 0.011880 0.000000\n-3.164850 5.481680 0.000000\n0.000000 0.000000 10.145637\nMg Ti Cd\n14 1 1\ndirect\n0.167066 0.333533 0.625000 Mg\n0.166901 0.833450 0.625000 Mg\n0.665584 0.329418 0.125000 Mg\n0.666339 0.333300 0.625000 Mg\n0.665584 0.836165 0.125000 Mg\n0.666339 0.833039 0.625000 Mg\n0.330913 0.169075 0.371081 Mg\n0.330913 0.169075 0.878919 Mg\n0.330913 0.661839 0.371081 Mg\n0.330913 0.661839 0.878919 Mg\n0.838406 0.169204 0.372803 Mg\n0.838406 0.169204 0.877197 Mg\n0.833641 0.666821 0.373071 Mg\n0.833641 0.666821 0.876929 Mg\n0.164080 0.332040 0.125000 Ti\n0.170361 0.835180 0.125000 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ti",
"Cd"
],
"chemical_system": "Cd-Mg-Ti",
"density": 2.350933429600992,
"density_atomic": 0.04525488715676197,
"volume": 353.5529752748325,
"volume_molar": 13.307161145136506,
"formula_full": "Mg14 Ti1 Cd1",
"formula_reduced": "Mg14TiCd",
"formula_anonymous": "ABC14",
"energy": -30.76867868,
"energy_per_atom": -1.9230424175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.76867868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4096336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.884000Z",
"spacegroup": 38
},
{
"id": "mp-770900",
"created_at": "2022-09-04T14:40:52.932118Z",
"structure_string": "Na2 Mn2 As2 C2 O14\n1.0\n6.439603 0.000000 0.000000\n0.000000 5.398543 0.000000\n0.000000 0.475171 9.275369\nNa Mn As C O\n2 2 2 2 14\ndirect\n0.519499 0.765139 0.774694 Na\n0.019499 0.234861 0.225306 Na\n0.241896 0.212374 0.662303 Mn\n0.741896 0.787626 0.337697 Mn\n0.747818 0.280479 0.564282 As\n0.247818 0.719521 0.435718 As\n0.253775 0.275757 0.918813 C\n0.753775 0.724243 0.081187 C\n0.751644 0.691211 0.951228 O\n0.251468 0.057237 0.860860 O\n0.256417 0.455951 0.815821 O\n0.946902 0.208130 0.681750 O\n0.544108 0.197853 0.676332 O\n0.256055 0.873004 0.591673 O\n0.732567 0.596010 0.521800 O\n0.232567 0.403990 0.478200 O\n0.756055 0.126996 0.408327 O\n0.044108 0.802147 0.323668 O\n0.446902 0.791870 0.318250 O\n0.756417 0.544049 0.184179 O\n0.751468 0.942763 0.139140 O\n0.251644 0.308789 0.048772 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"Mn",
"As",
"C",
"O"
],
"chemical_system": "As-C-Mn-Na-O",
"density": 2.851451857513523,
"density_atomic": 0.06822692936718337,
"volume": 322.4533216437237,
"volume_molar": 8.82663314303663,
"formula_full": "Na2 Mn2 As2 C2 O14",
"formula_reduced": "NaMnAsCO7",
"formula_anonymous": "ABCDE7",
"energy": -158.15476883,
"energy_per_atom": -7.188853128636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.20076883,
"band_gap": 1.0809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9974846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.369000Z",
"spacegroup": 4
}
]
}