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{
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{
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{
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{
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"created_at": "2022-09-04T14:42:08.157093Z",
"structure_string": "Ca6 Ni6 As8 O32\n1.0\n5.121819 0.000000 0.000000\n0.000000 9.192816 0.000000\n0.000000 7.667584 15.430684\nCa Ni As O\n6 6 8 32\ndirect\n0.535488 0.310669 0.229635 Ca\n0.035488 0.689331 0.270365 Ca\n0.464512 0.689331 0.770365 Ca\n0.964512 0.310669 0.729635 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.482255 0.197408 0.621925 Ni\n0.517745 0.802592 0.378075 Ni\n0.982255 0.802592 0.878075 Ni\n0.017745 0.197408 0.121925 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.009690 0.039264 0.341186 As\n0.488200 0.435874 0.405426 As\n0.988200 0.564126 0.094574 As\n0.011800 0.435874 0.905426 As\n0.990310 0.960736 0.658814 As\n0.511800 0.564126 0.594574 As\n0.490310 0.039264 0.841186 As\n0.509690 0.960736 0.158814 As\n0.452220 0.807852 0.262314 O\n0.936740 0.746540 0.005995 O\n0.388102 0.435845 0.312163 O\n0.400166 0.144222 0.151788 O\n0.611898 0.564155 0.687837 O\n0.047780 0.807852 0.762314 O\n0.888102 0.564155 0.187837 O\n0.695265 0.508300 0.899028 O\n0.646718 0.101297 0.907288 O\n0.547780 0.192148 0.737686 O\n0.099834 0.144222 0.651788 O\n0.304735 0.491700 0.100972 O\n0.298568 0.582717 0.418361 O\n0.353282 0.898703 0.092712 O\n0.653012 0.976962 0.641899 O\n0.153012 0.023038 0.858101 O\n0.798568 0.417283 0.081639 O\n0.111898 0.435845 0.812163 O\n0.146718 0.898703 0.592712 O\n0.195265 0.491700 0.600972 O\n0.846988 0.976962 0.141899 O\n0.346988 0.023038 0.358101 O\n0.063260 0.253460 0.994005 O\n0.436740 0.253460 0.494005 O\n0.701432 0.417283 0.581639 O\n0.952220 0.192148 0.237686 O\n0.599834 0.855778 0.848212 O\n0.853282 0.101297 0.407288 O\n0.563260 0.746540 0.505995 O\n0.804735 0.508300 0.399028 O\n0.201432 0.582717 0.918361 O\n0.900166 0.855778 0.348212 O\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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{
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{
"id": "mp-1100963",
"created_at": "2022-09-04T14:42:08.188379Z",
"structure_string": "U10 As6 Se4\n1.0\n-5.565058 5.565058 3.516186\n5.565058 -5.565058 3.516186\n5.565058 5.565058 -3.516186\nU As Se\n10 6 4\ndirect\n0.848320 0.947985 0.298509 U\n0.750000 0.250000 0.500000 U\n0.450189 0.151680 0.099665 U\n0.649476 0.549811 0.701491 U\n0.549811 0.848320 0.900335 U\n0.350524 0.450189 0.298509 U\n0.250000 0.750000 0.500000 U\n0.151680 0.052015 0.701491 U\n0.052015 0.350524 0.900335 U\n0.947985 0.649476 0.099665 U\n0.400085 0.800129 0.200214 As\n0.800129 0.599915 0.400044 As\n0.599915 0.199871 0.799786 As\n0.500000 0.500000 0.000000 As\n0.199871 0.400085 0.599956 As\n0.000000 0.000000 0.000000 As\n0.699992 0.900008 0.600000 Se\n0.900008 0.300008 0.200017 Se\n0.300008 0.099992 0.400000 Se\n0.099992 0.699992 0.799983 Se\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "As-Se-U",
"density": 11.991940808292698,
"density_atomic": 0.04591544248464305,
"volume": 435.5833009055555,
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"formula_full": "U10 As6 Se4",
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"updated_at": "2021-11-28T01:35:41.198000Z",
"spacegroup": 87
},
{
"id": "mp-559250",
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"structure_string": "V12 P12 Pb12 O72\n1.0\n9.981053 0.000000 0.000000\n0.000000 11.157098 0.000000\n0.000000 0.000000 13.959748\nV P Pb O\n12 12 12 72\ndirect\n0.124154 0.315736 0.750000 V\n0.787701 0.095316 0.478843 V\n0.212299 0.904684 0.521157 V\n0.287701 0.404684 0.021157 V\n0.624154 0.184264 0.750000 V\n0.712299 0.595316 0.978843 V\n0.787701 0.095316 0.021157 V\n0.212299 0.904684 0.978843 V\n0.287701 0.404684 0.478843 V\n0.375846 0.815736 0.250000 V\n0.875846 0.684264 0.250000 V\n0.712299 0.595316 0.521157 V\n0.605086 0.325652 0.549017 P\n0.894914 0.825652 0.049017 P\n0.105086 0.174348 0.950983 P\n0.720854 0.210865 0.250000 P\n0.605086 0.325652 0.950983 P\n0.394914 0.674348 0.049017 P\n0.105086 0.174348 0.549017 P\n0.279146 0.789135 0.750000 P\n0.220854 0.289135 0.250000 P\n0.779146 0.710865 0.750000 P\n0.394914 0.674348 0.450983 P\n0.894914 0.825652 0.450983 P\n0.417645 0.118638 0.389626 Pb\n0.582355 0.881362 0.610374 Pb\n0.064876 0.994227 0.250000 Pb\n0.935124 0.005773 0.750000 Pb\n0.582355 0.881362 0.889626 Pb\n0.082355 0.618638 0.610374 Pb\n0.082355 0.618638 0.889626 Pb\n0.564876 0.505773 0.250000 Pb\n0.417645 0.118638 0.110374 Pb\n0.917645 0.381362 0.389626 Pb\n0.917645 0.381362 0.110374 Pb\n0.435124 0.494227 0.750000 Pb\n0.820568 0.043567 0.910015 O\n0.679432 0.543567 0.089985 O\n0.237309 0.232159 0.513896 O\n0.372428 0.950212 0.533373 O\n0.870915 0.955641 0.084298 O\n0.199998 0.830953 0.840005 O\n0.872428 0.549788 0.533373 O\n0.572258 0.041987 0.750000 O\n0.737309 0.267841 0.513896 O\n0.507188 0.683299 0.974098 O\n0.820568 0.043567 0.589985 O\n0.492812 0.316701 0.474098 O\n0.129085 0.044359 0.915702 O\n0.056486 0.242428 0.642352 O\n0.127572 0.450212 0.466627 O\n0.129085 0.044359 0.584298 O\n0.627572 0.049788 0.466627 O\n0.262691 0.732159 0.013896 O\n0.199998 0.830953 0.659995 O\n0.927742 0.541987 0.250000 O\n0.427742 0.958013 0.250000 O\n0.072258 0.458013 0.750000 O\n0.943514 0.757572 0.357648 O\n0.800002 0.169047 0.159995 O\n0.800002 0.169047 0.340005 O\n0.270339 0.647775 0.750000 O\n0.790349 0.187513 0.750000 O\n0.262691 0.732159 0.486104 O\n0.372428 0.950212 0.966627 O\n0.127572 0.450212 0.033373 O\n0.770339 0.852225 0.750000 O\n0.992812 0.183299 0.474098 O\n0.492812 0.316701 0.025902 O\n0.870915 0.955641 0.415702 O\n0.927225 0.671362 0.750000 O\n0.056486 0.242428 0.857648 O\n0.737309 0.267841 0.986104 O\n0.679432 0.543567 0.410015 O\n0.556486 0.257572 0.642352 O\n0.872428 0.549788 0.966627 O\n0.007188 0.816701 0.525902 O\n0.699998 0.669047 0.840005 O\n0.209651 0.812487 0.250000 O\n0.229661 0.147775 0.250000 O\n0.762691 0.767841 0.486104 O\n0.300002 0.330953 0.159995 O\n0.627572 0.049788 0.033373 O\n0.699998 0.669047 0.659995 O\n0.943514 0.757572 0.142352 O\n0.370915 0.544359 0.084298 O\n0.179432 0.956433 0.089985 O\n0.007188 0.816701 0.974098 O\n0.370915 0.544359 0.415702 O\n0.443514 0.742428 0.357648 O\n0.443514 0.742428 0.142352 O\n0.072775 0.328638 0.250000 O\n0.709651 0.687513 0.250000 O\n0.290349 0.312487 0.750000 O\n0.320568 0.456433 0.589985 O\n0.629085 0.455641 0.915702 O\n0.179432 0.956433 0.410015 O\n0.729661 0.352225 0.250000 O\n0.507188 0.683299 0.525902 O\n0.427225 0.828638 0.750000 O\n0.320568 0.456433 0.910015 O\n0.237309 0.232159 0.986104 O\n0.300002 0.330953 0.340005 O\n0.572775 0.171362 0.250000 O\n0.762691 0.767841 0.013896 O\n0.629085 0.455641 0.584298 O\n0.992812 0.183299 0.025902 O\n0.556486 0.257572 0.857648 O\n",
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"elements": [
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],
"chemical_system": "O-P-Pb-V",
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"formula_full": "V12 P12 Pb12 O72",
"formula_reduced": "VPPbO6",
"formula_anonymous": "ABCD6",
"energy": -831.40876847,
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"updated_at": "2021-11-28T01:35:37.695000Z",
"spacegroup": 62
}
]
}