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{
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{
"id": "mp-774781",
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"structure_string": "Li4 Ni4 Sn2 O12\n1.0\n5.151276 0.103694 -0.000001\n-2.499055 4.505661 -0.000008\n-0.000002 -0.000019 10.125616\nLi Ni Sn O\n4 4 2 12\ndirect\n0.141257 0.641258 0.750000 Li\n0.358741 0.858743 0.249999 Li\n0.641259 0.141257 0.750000 Li\n0.858743 0.358740 0.249999 Li\n0.163797 0.836207 0.500003 Ni\n0.336209 0.663797 0.000002 Ni\n0.663799 0.336209 0.999999 Ni\n0.836202 0.163791 0.500002 Ni\n0.999999 0.000002 0.000000 Sn\n0.500000 0.499999 0.500000 Sn\n0.036139 0.674658 0.109371 O\n0.963859 0.325342 0.890629 O\n0.174660 0.536139 0.390627 O\n0.463862 0.825339 0.609372 O\n0.146923 0.146923 0.597574 O\n0.353073 0.353074 0.097575 O\n0.646924 0.646926 0.902425 O\n0.325341 0.963860 0.890629 O\n0.853076 0.853075 0.402425 O\n0.536139 0.174659 0.390627 O\n0.825339 0.463860 0.609372 O\n0.674657 0.036141 0.109370 O\n",
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{
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"structure_string": "Eu2 Ag1 Hg1\n1.0\n0.000000 3.900306 3.900306\n3.900306 0.000000 3.900306\n3.900306 3.900306 0.000000\nEu Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
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"formula_full": "Eu2 Ag1 Hg1",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:14.539000Z",
"spacegroup": 225
},
{
"id": "mp-1227548",
"created_at": "2022-09-04T14:45:42.422293Z",
"structure_string": "Ca2 La3 Cu4 Ag1 O12\n1.0\n2.691191 -9.765594 0.000000\n2.691191 9.765594 0.000000\n0.000000 0.000000 5.383689\nCa La Cu Ag O\n2 3 4 1 12\ndirect\n0.491714 0.508286 0.500000 Ca\n0.001664 0.998336 0.000000 Ca\n0.825688 0.174312 0.000000 La\n0.180044 0.819956 0.000000 La\n0.678156 0.321844 0.500000 La\n0.583232 0.416768 0.000000 Cu\n0.085699 0.914301 0.500000 Cu\n0.908630 0.091370 0.500000 Cu\n0.409401 0.590599 0.000000 Cu\n0.311160 0.688840 0.500000 Ag\n0.705899 0.294101 0.000000 O\n0.195419 0.804581 0.500000 O\n0.796676 0.203324 0.500000 O\n0.297075 0.702925 0.000000 O\n0.165027 0.320518 0.242859 O\n0.679482 0.834973 0.757141 O\n0.679482 0.834973 0.242859 O\n0.165027 0.320518 0.757141 O\n0.336109 0.165846 0.249359 O\n0.834154 0.663891 0.750641 O\n0.834154 0.663891 0.249360 O\n0.336109 0.165846 0.750640 O\n",
"nsites": 22,
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"elements": [
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"volume": 282.9783084217242,
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"formula_full": "Ca2 La3 Cu4 Ag1 O12",
"formula_reduced": "Ca2La3Cu4AgO12",
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"updated_at": "2021-11-28T01:37:13.079000Z",
"spacegroup": 38
},
{
"id": "mp-760027",
"created_at": "2022-09-04T14:45:42.582974Z",
"structure_string": "Mn2 Cr6 O16\n1.0\n5.836976 -0.030299 0.000096\n-2.944728 5.100418 -0.000197\n-0.000310 0.000531 8.885495\nMn Cr O\n2 6 16\ndirect\n0.326255 0.663149 0.483377 Mn\n0.673745 0.336894 0.983377 Mn\n0.163247 0.832485 0.202228 Cr\n0.163168 0.330779 0.202231 Cr\n0.656930 0.828416 0.218560 Cr\n0.343072 0.171486 0.718560 Cr\n0.836753 0.669237 0.702229 Cr\n0.836834 0.167613 0.702231 Cr\n0.161207 0.822842 0.604823 O\n0.049555 0.524780 0.336775 O\n0.345462 0.672761 0.098100 O\n0.989902 0.994948 0.310691 O\n0.010098 0.005046 0.810691 O\n0.161251 0.338376 0.604823 O\n0.471809 0.950160 0.343165 O\n0.471763 0.521628 0.343173 O\n0.345943 0.173021 0.109916 O\n0.654057 0.827079 0.609916 O\n0.528190 0.478349 0.843164 O\n0.528236 0.049865 0.843173 O\n0.654538 0.327299 0.598100 O\n0.838792 0.661635 0.104823 O\n0.950445 0.475225 0.836775 O\n0.838749 0.177125 0.104823 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.267823785010059,
"density_atomic": 0.09099959312797924,
"volume": 263.73744293831163,
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"formula_full": "Mn2 Cr6 O16",
"formula_reduced": "MnCr3O8",
"formula_anonymous": "AB3C8",
"energy": -200.93084264,
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"updated_at": "2021-11-28T01:37:15.180000Z",
"spacegroup": 36
},
{
"id": "mp-1217500",
"created_at": "2022-09-04T14:45:42.697236Z",
"structure_string": "Te3 H9 Br13 O4\n1.0\n9.588535 0.000000 0.000000\n-0.920176 9.566751 0.000000\n-4.284216 -4.734032 8.125025\nTe H Br O\n3 9 13 4\ndirect\n0.362728 0.360638 0.722781 Te\n0.640315 0.637357 0.276663 Te\n0.772272 0.226138 0.999361 Te\n0.184583 0.888085 0.996646 H\n0.057189 0.693701 0.894861 H\n0.163697 0.799897 0.104534 H\n0.218073 0.145467 0.079340 H\n0.246121 0.069983 0.928578 H\n0.831711 0.482477 0.738347 H\n0.092774 0.745128 0.262002 H\n0.841603 0.576435 0.648056 H\n0.193682 0.927708 0.352902 H\n0.838704 0.160796 0.766783 Br\n0.073149 0.387466 0.227285 Br\n0.443505 0.264619 0.494104 Br\n0.947488 0.770324 0.502201 Br\n0.787948 0.962011 0.999622 Br\n0.417510 0.074575 0.752037 Br\n0.673845 0.327946 0.252415 Br\n0.063866 0.195277 0.521145 Br\n0.542457 0.674274 0.480146 Br\n0.307614 0.451764 0.999334 Br\n0.726624 0.535461 0.999352 Br\n0.336166 0.625273 0.722278 Br\n0.612922 0.902244 0.276453 Br\n0.228744 0.048236 0.005636 O\n0.162146 0.781548 0.998436 O\n0.906688 0.556828 0.736626 O\n0.170856 0.820684 0.264394 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
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"H",
"Br",
"O"
],
"chemical_system": "Br-H-O-Te",
"density": 3.3299580364186316,
"density_atomic": 0.038909581856618,
"volume": 745.3176985264232,
"volume_molar": 15.477269280846087,
"formula_full": "Te3 H9 Br13 O4",
"formula_reduced": "Te3H9Br13O4",
"formula_anonymous": "A3B4C9D13",
"energy": -109.64410611,
"energy_per_atom": -3.7808312451724135,
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"spacegroup": 1
},
{
"id": "mp-1225841",
"created_at": "2022-09-04T14:45:42.536665Z",
"structure_string": "Cs2 U2 Sb2 O12\n1.0\n-3.708036 3.979875 5.461009\n3.708036 -3.979875 5.461009\n3.708036 3.979875 -5.461009\nCs U Sb O\n2 2 2 12\ndirect\n0.371745 0.621745 0.750000 Cs\n0.628255 0.378255 0.250000 Cs\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.317630 0.067630 0.250000 O\n0.932159 0.682159 0.250000 O\n0.304877 0.680424 0.236620 O\n0.943804 0.068256 0.263380 O\n0.304877 0.068256 0.624453 O\n0.943804 0.680424 0.875547 O\n0.682370 0.932370 0.750000 O\n0.067841 0.317841 0.750000 O\n0.695123 0.319576 0.763380 O\n0.056196 0.931744 0.736620 O\n0.695123 0.931744 0.375547 O\n0.056196 0.319576 0.124453 O\n",
"nsites": 18,
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Cs-O-Sb-U",
"density": 6.0648498917077,
"density_atomic": 0.05583753627760232,
"volume": 322.3637932467339,
"volume_molar": 10.78511188255205,
"formula_full": "Cs2 U2 Sb2 O12",
"formula_reduced": "CsUSbO6",
"formula_anonymous": "ABCD6",
"energy": -142.09265986,
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"updated_at": "2021-11-28T01:37:14.249000Z",
"spacegroup": 74
},
{
"id": "mp-1344756",
"created_at": "2022-09-04T14:45:43.438037Z",
"structure_string": "Mg8 Si14\n1.0\n3.991513 0.000000 0.000000\n-0.153149 6.868570 0.000000\n-1.632063 -3.470039 14.341494\nMg Si\n8 14\ndirect\n0.214666 0.700510 0.065440 Mg\n0.390010 0.151136 0.493742 Mg\n0.975853 0.233171 0.648809 Mg\n0.822427 0.046741 0.342271 Mg\n0.259097 0.119714 0.157447 Mg\n0.657902 0.756455 0.897209 Mg\n0.910978 0.802187 0.580778 Mg\n0.860909 0.496990 0.421026 Mg\n0.716261 0.367481 0.035514 Si\n0.683042 0.000158 0.037630 Si\n0.174472 0.409723 0.935273 Si\n0.139974 0.071550 0.904216 Si\n0.367134 0.796257 0.445701 Si\n0.435786 0.488720 0.560000 Si\n0.577729 0.152335 0.796380 Si\n0.773931 0.801410 0.196862 Si\n0.311851 0.358146 0.299591 Si\n0.107902 0.645191 0.778012 Si\n0.453481 0.929139 0.692268 Si\n0.769596 0.441186 0.190797 Si\n0.320553 0.725217 0.296339 Si\n0.569180 0.506563 0.721068 Si\n",
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"spacegroup": 1
},
{
"id": "mp-1238960",
"created_at": "2022-09-04T14:45:42.541439Z",
"structure_string": "Li4 C1 O4\n1.0\n3.639201 2.933520 0.000000\n-3.639201 2.933520 0.000000\n0.000000 2.587367 4.031591\nLi C O\n4 1 4\ndirect\n0.722284 0.722284 0.075912 Li\n0.557920 0.043866 0.446702 Li\n0.043866 0.557920 0.446702 Li\n0.282277 0.282277 0.865467 Li\n0.036072 0.036072 0.501126 C\n0.784980 0.104208 0.698075 O\n0.104208 0.784980 0.698075 O\n0.941038 0.941038 0.282532 O\n0.329275 0.329275 0.306780 O\n",
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"elements": [
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"density_atomic": 0.1045540716261509,
"volume": 86.07986145370674,
"volume_molar": 5.759833803061336,
"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.87744226,
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"spacegroup": 8
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{
"id": "mp-1038124",
"created_at": "2022-09-04T14:45:42.544965Z",
"structure_string": "Ca1 Mg30 Fe1 O32\n1.0\n8.560972 0.000000 0.000000\n0.000000 8.560972 0.000000\n0.000000 0.000000 8.574353\nCa Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252423 0.252423 0.000000 Mg\n0.252423 0.747577 0.000000 Mg\n0.747577 0.252423 0.000000 Mg\n0.747577 0.747577 0.000000 Mg\n0.250227 0.250227 0.500000 Mg\n0.250227 0.749773 0.500000 Mg\n0.749773 0.250227 0.500000 Mg\n0.749773 0.749773 0.500000 Mg\n0.000000 0.252940 0.252857 Mg\n0.000000 0.747060 0.252857 Mg\n0.500000 0.250577 0.250247 Mg\n0.500000 0.749423 0.250247 Mg\n0.000000 0.252940 0.747143 Mg\n0.000000 0.747060 0.747143 Mg\n0.500000 0.250577 0.749753 Mg\n0.500000 0.749423 0.749753 Mg\n0.252940 0.000000 0.252857 Mg\n0.250577 0.500000 0.250247 Mg\n0.747060 0.000000 0.252857 Mg\n0.749423 0.500000 0.250247 Mg\n0.252940 0.000000 0.747143 Mg\n0.250577 0.500000 0.749753 Mg\n0.747060 0.000000 0.747143 Mg\n0.749423 0.500000 0.749753 Mg\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.262117 O\n0.000000 0.500000 0.251915 O\n0.500000 0.000000 0.251915 O\n0.500000 0.500000 0.256334 O\n0.000000 0.000000 0.737883 O\n0.000000 0.500000 0.748085 O\n0.500000 0.000000 0.748085 O\n0.500000 0.500000 0.743666 O\n0.249937 0.249937 0.249351 O\n0.249937 0.750063 0.249351 O\n0.750063 0.249937 0.249351 O\n0.750063 0.750063 0.249351 O\n0.249937 0.249937 0.750649 O\n0.249937 0.750063 0.750649 O\n0.750063 0.249937 0.750649 O\n0.750063 0.750063 0.750649 O\n0.000000 0.262071 0.000000 O\n0.000000 0.737929 0.000000 O\n0.500000 0.248884 0.000000 O\n0.500000 0.751116 0.000000 O\n0.000000 0.251777 0.500000 O\n0.000000 0.748223 0.500000 O\n0.500000 0.249680 0.500000 O\n0.500000 0.750320 0.500000 O\n0.262071 0.000000 0.000000 O\n0.248884 0.500000 0.000000 O\n0.737929 0.000000 0.000000 O\n0.751116 0.500000 0.000000 O\n0.251777 0.000000 0.500000 O\n0.249680 0.500000 0.500000 O\n0.748223 0.000000 0.500000 O\n0.750320 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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],
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"formula_full": "Ca1 Mg30 Fe1 O32",
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"energy": -407.50392793,
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},
{
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}