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{
"id": "mp-556819",
"created_at": "2022-09-04T14:46:20.370712Z",
"structure_string": "Tl8 Cd8 S12 O48\n1.0\n10.522945 0.000000 0.000000\n0.000000 10.544906 0.000000\n0.000000 0.000000 10.632130\nTl Cd S O\n8 8 12 48\ndirect\n0.290019 0.191697 0.802535 Tl\n0.577638 0.062103 0.433533 Tl\n0.209981 0.808303 0.302535 Tl\n0.790019 0.308303 0.197465 Tl\n0.422362 0.562103 0.066467 Tl\n0.077638 0.437897 0.566467 Tl\n0.709981 0.691697 0.697465 Tl\n0.922362 0.937897 0.933533 Tl\n0.350967 0.828907 0.657306 Cd\n0.065330 0.582591 0.908719 Cd\n0.934670 0.082591 0.591281 Cd\n0.850967 0.671093 0.342694 Cd\n0.434670 0.417409 0.408719 Cd\n0.565330 0.917409 0.091281 Cd\n0.649033 0.328907 0.842694 Cd\n0.149033 0.171093 0.157306 Cd\n0.244076 0.118192 0.463740 S\n0.369224 0.511304 0.740206 S\n0.965793 0.274357 0.877239 S\n0.034207 0.774357 0.622761 S\n0.869224 0.988696 0.259794 S\n0.744076 0.381808 0.536260 S\n0.130776 0.488696 0.240206 S\n0.534207 0.725643 0.377239 S\n0.630776 0.011304 0.759794 S\n0.255924 0.881808 0.963740 S\n0.465793 0.225643 0.122761 S\n0.755924 0.618192 0.036260 S\n0.808935 0.487620 0.469852 O\n0.164471 0.776429 0.946059 O\n0.335529 0.223571 0.446059 O\n0.698747 0.430480 0.661174 O\n0.450333 0.423199 0.815733 O\n0.333758 0.253650 0.076930 O\n0.666242 0.753650 0.423070 O\n0.497127 0.819985 0.279188 O\n0.078798 0.357489 0.252891 O\n0.421202 0.642511 0.752891 O\n0.002873 0.180015 0.779188 O\n0.136695 0.530200 0.106614 O\n0.737565 0.996221 0.207408 O\n0.191065 0.987620 0.030148 O\n0.470043 0.094591 0.176607 O\n0.166242 0.746350 0.576930 O\n0.833758 0.246350 0.923070 O\n0.529957 0.594591 0.323393 O\n0.633025 0.334858 0.461486 O\n0.578798 0.142511 0.747109 O\n0.549667 0.923199 0.684267 O\n0.049667 0.576801 0.315733 O\n0.943215 0.765263 0.517013 O\n0.691065 0.512380 0.969852 O\n0.502873 0.319985 0.220812 O\n0.363305 0.469800 0.606614 O\n0.950333 0.076801 0.184267 O\n0.863305 0.030200 0.393386 O\n0.801253 0.569520 0.161174 O\n0.997127 0.680015 0.720812 O\n0.664471 0.723571 0.053941 O\n0.301253 0.930480 0.838826 O\n0.970043 0.405409 0.823393 O\n0.262435 0.496221 0.292592 O\n0.133025 0.165142 0.538514 O\n0.198747 0.069520 0.338826 O\n0.443215 0.734737 0.482987 O\n0.921202 0.857489 0.247109 O\n0.237565 0.503779 0.792592 O\n0.866975 0.665142 0.961486 O\n0.366975 0.834858 0.038514 O\n0.056785 0.265263 0.982987 O\n0.762435 0.003779 0.707408 O\n0.308935 0.012380 0.530148 O\n0.636695 0.969800 0.893386 O\n0.835529 0.276429 0.553941 O\n0.029957 0.905409 0.676607 O\n0.556785 0.234737 0.017013 O\n",
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],
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"density_atomic": 0.06441889945672968,
"volume": 1179.7779943609462,
"volume_molar": 9.348406773147506,
"formula_full": "Tl8 Cd8 S12 O48",
"formula_reduced": "Tl2Cd2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -448.86614687,
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"updated_at": "2021-11-28T01:37:27.225000Z",
"spacegroup": 19
},
{
"id": "mp-605786",
"created_at": "2022-09-04T14:46:20.372759Z",
"structure_string": "Eu4 Br2 O4\n1.0\n2.000273 6.473901 0.000000\n-2.000273 6.473901 0.000000\n0.000000 5.229761 8.214483\nEu Br O\n4 2 4\ndirect\n0.340870 0.340870 0.552314 Eu\n0.043448 0.043448 0.196826 Eu\n0.956552 0.956552 0.803174 Eu\n0.659130 0.659130 0.447686 Eu\n0.668234 0.668234 0.875641 Br\n0.331766 0.331766 0.124359 Br\n0.147045 0.147045 0.575422 O\n0.852955 0.852955 0.424578 O\n0.550718 0.550718 0.312292 O\n0.449282 0.449282 0.687708 O\n",
"nsites": 10,
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"elements": [
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"Br",
"O"
],
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"density": 6.491277708611417,
"density_atomic": 0.04700395940730866,
"volume": 212.74803497607263,
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"formula_full": "Eu4 Br2 O4",
"formula_reduced": "Eu2BrO2",
"formula_anonymous": "AB2C2",
"energy": -95.01947551,
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"spacegroup": 12
},
{
"id": "mp-764969",
"created_at": "2022-09-04T14:46:20.375870Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.077848 0.000000 0.000000\n0.000000 10.437499 0.000000\n0.000000 0.001430 14.275628\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.249294 0.996170 0.332815 Li\n0.749253 0.996938 0.000253 Li\n0.250747 0.996938 0.000253 Li\n0.750671 0.999928 0.666536 Li\n0.249329 0.999928 0.666536 Li\n0.750706 0.996170 0.332815 Li\n0.749129 0.501077 0.499616 Li\n0.250871 0.501077 0.499616 Li\n0.751205 0.502535 0.833119 Li\n0.248795 0.502535 0.833119 Li\n0.751489 0.504363 0.167376 Li\n0.248511 0.504363 0.167376 Li\n0.000000 0.218010 0.839686 Mn\n0.000000 0.218451 0.173553 Mn\n0.500000 0.281319 0.339894 Mn\n0.500000 0.281657 0.006503 Mn\n0.000000 0.218476 0.507966 Fe\n0.500000 0.279758 0.672186 Fe\n0.000000 0.724213 0.995717 Fe\n0.000000 0.720007 0.660673 Fe\n0.000000 0.722937 0.327635 Co\n0.500000 0.777024 0.160622 Co\n0.500000 0.779882 0.494460 Co\n0.500000 0.777091 0.825606 Co\n0.500000 0.089366 0.194155 P\n0.500000 0.090574 0.860195 P\n0.500000 0.092179 0.526859 P\n0.000000 0.406658 0.692776 P\n0.000000 0.408579 0.362547 P\n0.000000 0.410647 0.027582 P\n0.500000 0.597195 0.638474 P\n0.500000 0.598739 0.971669 P\n0.500000 0.598230 0.306353 P\n0.000000 0.901715 0.139142 P\n0.000000 0.901671 0.805894 P\n0.000000 0.903575 0.473304 P\n0.000000 0.039173 0.763959 O\n0.000000 0.042145 0.432548 O\n0.000000 0.039422 0.098238 O\n0.500000 0.096228 0.419443 O\n0.500000 0.094577 0.086608 O\n0.500000 0.097120 0.752636 O\n0.702120 0.160674 0.905847 O\n0.297880 0.160674 0.905847 O\n0.701886 0.164231 0.572179 O\n0.298114 0.164231 0.572179 O\n0.702356 0.159696 0.239517 O\n0.297644 0.159696 0.239517 O\n0.202486 0.338293 0.408142 O\n0.797514 0.338293 0.408142 O\n0.203043 0.336487 0.737744 O\n0.796957 0.336487 0.737744 O\n0.201947 0.340155 0.072852 O\n0.798053 0.340155 0.072852 O\n0.000000 0.401902 0.585123 O\n0.000000 0.405117 0.920199 O\n0.000000 0.402659 0.254892 O\n0.500000 0.458843 0.598992 O\n0.500000 0.460516 0.930964 O\n0.500000 0.460266 0.264796 O\n0.000000 0.545695 0.733061 O\n0.000000 0.549578 0.067844 O\n0.000000 0.547825 0.401364 O\n0.500000 0.601376 0.746459 O\n0.500000 0.601433 0.079684 O\n0.500000 0.601551 0.414063 O\n0.703867 0.668476 0.926936 O\n0.703047 0.667605 0.592780 O\n0.704356 0.668633 0.261827 O\n0.295644 0.668633 0.261827 O\n0.296133 0.668476 0.926936 O\n0.296953 0.667605 0.592780 O\n0.203624 0.831278 0.094264 O\n0.796376 0.831278 0.094264 O\n0.203347 0.830883 0.761347 O\n0.203777 0.833221 0.428051 O\n0.796653 0.830883 0.761347 O\n0.796223 0.833221 0.428051 O\n0.000000 0.899042 0.247313 O\n0.000000 0.900353 0.581268 O\n0.000000 0.899816 0.913833 O\n0.500000 0.950501 0.233782 O\n0.500000 0.951669 0.899439 O\n0.500000 0.953947 0.567632 O\n",
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"elements": [
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],
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"density": 3.487188908250611,
"density_atomic": 0.09275509660826659,
"volume": 905.610614096581,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"updated_at": "2021-11-28T01:37:18.830000Z",
"spacegroup": 6
},
{
"id": "mp-756053",
"created_at": "2022-09-04T14:46:20.380777Z",
"structure_string": "Li4 Co4 B4 O12\n1.0\n2.470634 -0.000055 4.617666\n6.745988 -0.000169 -0.485849\n-0.000188 8.423906 0.000015\nLi Co B O\n4 4 4 12\ndirect\n0.729176 0.101094 0.053165 Li\n0.770800 0.398871 0.553134 Li\n0.229200 0.601131 0.446864 Li\n0.270825 0.898904 0.946835 Li\n0.385018 0.223430 0.718081 Co\n0.614985 0.776568 0.281919 Co\n0.114875 0.276653 0.218054 Co\n0.885124 0.723346 0.781944 Co\n0.622603 0.198183 0.373719 B\n0.877233 0.301840 0.873760 B\n0.122767 0.698159 0.126239 B\n0.377398 0.801817 0.626281 B\n0.054494 0.203767 0.999557 O\n0.445381 0.296259 0.499544 O\n0.554622 0.703738 0.500457 O\n0.945507 0.796234 0.000443 O\n0.530241 0.097980 0.252368 O\n0.030401 0.598033 0.247597 O\n0.969596 0.401971 0.752404 O\n0.469755 0.902022 0.747633 O\n0.872495 0.215865 0.364788 O\n0.627351 0.284201 0.864817 O\n0.372649 0.715798 0.135184 O\n0.127505 0.784135 0.635211 O\n",
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"volume": 272.52241028524105,
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"formula_full": "Li4 Co4 B4 O12",
"formula_reduced": "LiCoBO3",
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"energy": -175.17733714,
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{
"id": "mp-979040",
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"structure_string": "Tm2 Al6\n1.0\n3.084443 -5.342412 0.000000\n3.084443 5.342412 0.000000\n0.000000 0.000000 4.640525\nTm Al\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.850838 0.701677 0.750000 Al\n0.298323 0.149162 0.750000 Al\n0.850838 0.149162 0.750000 Al\n0.149162 0.298323 0.250000 Al\n0.701677 0.850838 0.250000 Al\n0.149162 0.850838 0.250000 Al\n",
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"formula_full": "Tm2 Al6",
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{
"id": "mp-1185710",
"created_at": "2022-09-04T14:46:20.387729Z",
"structure_string": "Mg16 Al12 Sn1\n1.0\n-5.276852 5.276852 5.276852\n5.276852 -5.276852 5.276852\n5.276852 5.276852 -5.276852\nMg Al Sn\n16 12 1\ndirect\n0.315003 0.600064 0.000000 Mg\n0.600064 0.315003 0.000000 Mg\n0.345940 0.000000 0.000000 Mg\n0.000000 0.345940 0.000000 Mg\n0.399936 0.399936 0.714940 Mg\n0.285060 0.684997 0.684997 Mg\n0.684997 0.285060 0.684997 Mg\n0.654060 0.654060 0.654060 Mg\n0.315003 0.000000 0.600064 Mg\n0.000000 0.315003 0.600064 Mg\n0.714940 0.399936 0.399936 Mg\n0.399936 0.714940 0.399936 Mg\n0.000000 0.000000 0.345940 Mg\n0.000000 0.600064 0.315003 Mg\n0.600064 0.000000 0.315003 Mg\n0.684997 0.684997 0.285060 Mg\n0.812795 0.629251 0.000000 Al\n0.629251 0.812795 0.000000 Al\n0.187205 0.187205 0.816457 Al\n0.000000 0.629251 0.812795 Al\n0.629251 0.000000 0.812795 Al\n0.000000 0.812795 0.629251 Al\n0.812795 0.000000 0.629251 Al\n0.183543 0.370749 0.370749 Al\n0.370749 0.183543 0.370749 Al\n0.187205 0.816457 0.187205 Al\n0.816457 0.187205 0.187205 Al\n0.370749 0.370749 0.183543 Al\n0.000000 0.000000 0.000000 Sn\n",
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{
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"structure_string": "Mg1 Nb2\n1.0\n0.000000 2.272050 7.306521\n1.730372 0.000000 7.306521\n1.730372 2.272050 0.000000\nMg Nb\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.327471 0.327471 0.672529 Nb\n0.672529 0.672529 0.327471 Nb\n",
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{
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"created_at": "2022-09-04T14:46:20.395597Z",
"structure_string": "Hf1 Cr1 Au2\n1.0\n-5.243204 5.757441 8.158714\n5.243204 -5.757441 8.158714\n5.243204 5.757441 -8.158714\nHf Cr Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Cr\n0.000000 0.251337 0.251337 Au\n0.000000 0.748663 0.748663 Au\n",
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{
"id": "mp-1102618",
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"structure_string": "Mn4 Co4 As4\n1.0\n0.000000 -3.623335 0.000000\n-6.134958 0.000000 0.000000\n0.000000 0.000000 -6.960774\nMn Co As\n4 4 4\ndirect\n0.750000 0.470125 0.172217 Mn\n0.750000 0.970125 0.327783 Mn\n0.250000 0.529875 0.827783 Mn\n0.250000 0.029875 0.672217 Mn\n0.750000 0.358779 0.564295 Co\n0.750000 0.858779 0.935705 Co\n0.250000 0.641221 0.435705 Co\n0.250000 0.141221 0.064295 Co\n0.750000 0.237856 0.874856 As\n0.750000 0.737856 0.625144 As\n0.250000 0.762144 0.125144 As\n0.250000 0.262144 0.374856 As\n",
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{
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}