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{
"id": "mp-1223352",
"created_at": "2022-09-04T14:39:28.693411Z",
"structure_string": "La4 Mn2 Ga2 O12\n1.0\n-5.549924 0.000026 -0.000024\n-0.000023 -0.060203 -5.521048\n0.000038 -8.149978 -0.084737\nLa Mn Ga O\n4 2 2 12\ndirect\n0.965535 0.490472 0.748044 La\n0.465548 0.009553 0.751950 La\n0.034463 0.509508 0.251977 La\n0.534450 0.990496 0.248046 La\n0.499997 0.500000 0.500002 Mn\n0.999999 0.000002 0.999995 Mn\n0.499998 0.499995 0.999999 Ga\n0.000003 0.000001 0.499999 Ga\n0.515477 0.582554 0.765852 O\n0.015474 0.917452 0.734123 O\n0.484531 0.417440 0.234147 O\n0.984528 0.082546 0.265871 O\n0.280198 0.788586 0.044320 O\n0.780206 0.711415 0.455686 O\n0.711752 0.221998 0.546784 O\n0.211753 0.278003 0.953208 O\n0.719796 0.211406 0.955680 O\n0.219793 0.288586 0.544308 O\n0.288249 0.777999 0.453215 O\n0.788248 0.721989 0.046794 O\n",
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{
"id": "mp-1096163",
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"structure_string": "Mg1 Zr1 Hg2\n1.0\n-5.863318 5.945759 8.436935\n5.863318 -5.945759 8.436935\n5.863318 5.945759 -8.436935\nMg Zr Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zr\n0.000000 0.247886 0.247886 Hg\n0.000000 0.752114 0.752114 Hg\n",
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"formula_full": "Mg1 Zr1 Hg2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:29.695000Z",
"spacegroup": 71
},
{
"id": "mp-765504",
"created_at": "2022-09-04T14:39:28.718765Z",
"structure_string": "Li8 Fe3 Co5 O16\n1.0\n2.895977 0.000000 0.000000\n0.000000 5.087324 0.000000\n0.000000 1.524279 18.888773\nLi Fe Co O\n8 3 5 16\ndirect\n0.500000 0.374984 0.872210 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.625016 0.127790 Li\n0.000000 0.750691 0.252990 Li\n0.500000 0.875331 0.377870 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.249309 0.747010 Li\n0.500000 0.124669 0.622130 Li\n0.000000 0.870559 0.869402 Fe\n0.000000 0.129441 0.130598 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.254081 0.255527 Co\n0.000000 0.375944 0.377792 Co\n0.000000 0.624056 0.622208 Co\n0.500000 0.745919 0.744473 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.300166 0.066582 O\n0.000000 0.419353 0.197795 O\n0.000000 0.343380 0.558425 O\n0.000000 0.580647 0.802205 O\n0.500000 0.530861 0.319645 O\n0.500000 0.469139 0.680355 O\n0.500000 0.699834 0.933418 O\n0.000000 0.656620 0.441575 O\n0.000000 0.827354 0.063539 O\n0.500000 0.780683 0.563802 O\n0.500000 0.040020 0.806578 O\n0.500000 0.959980 0.193422 O\n0.000000 0.902194 0.686321 O\n0.000000 0.172646 0.936461 O\n0.000000 0.097806 0.313679 O\n0.500000 0.219317 0.436198 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.616834602682037,
"density_atomic": 0.11499043710559001,
"volume": 278.2840104400681,
"volume_molar": 5.237079631648123,
"formula_full": "Li8 Fe3 Co5 O16",
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"formula_anonymous": "A3B5C8D16",
"energy": -213.48112177,
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"updated_at": "2021-11-28T01:34:35.656000Z",
"spacegroup": 10
},
{
"id": "mp-1520433",
"created_at": "2022-09-04T14:39:28.723433Z",
"structure_string": "Sr1 Eu1 Mn4 O12\n1.0\n5.838960 -0.000000 0.000000\n-0.000000 5.838960 -0.000000\n0.000000 -0.000000 8.301047\nSr Eu Mn O\n1 1 4 12\ndirect\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Eu\n0.000000 0.500000 0.747713 Mn\n0.000000 0.500000 0.252287 Mn\n0.500000 0.000000 0.747713 Mn\n0.500000 -0.000000 0.252287 Mn\n0.253290 0.253290 0.753736 O\n0.253290 0.253290 0.246264 O\n0.746710 0.746710 0.753736 O\n0.746710 0.746710 0.246264 O\n0.746710 0.253290 0.753736 O\n0.746710 0.253290 0.246264 O\n0.253290 0.746710 0.753736 O\n0.253290 0.746710 0.246264 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 18,
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"elements": [
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"Eu",
"Mn",
"O"
],
"chemical_system": "Eu-Mn-O-Sr",
"density": 3.8216035030935513,
"density_atomic": 0.06360168653709382,
"volume": 283.01136306349406,
"volume_molar": 9.468523694710145,
"formula_full": "Sr1 Eu1 Mn4 O12",
"formula_reduced": "SrEuMn4O12",
"formula_anonymous": "ABC4D12",
"energy": -124.30354701000002,
"energy_per_atom": -6.905752611666667,
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"updated_at": "2021-11-28T01:34:44.354000Z",
"spacegroup": 123
},
{
"id": "mp-504210",
"created_at": "2022-09-04T14:39:29.380897Z",
"structure_string": "Mo2 P10 O30\n1.0\n14.017658 0.000000 0.000000\n0.000000 5.334551 0.000000\n0.000000 2.144375 8.763890\nMo P O\n2 10 30\ndirect\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.642545 0.007455 0.475567 P\n0.421715 0.650138 0.820243 P\n0.078285 0.650138 0.820243 P\n0.142545 0.992545 0.524433 P\n0.250000 0.485101 0.008357 P\n0.578285 0.349862 0.179757 P\n0.921715 0.349862 0.179757 P\n0.357455 0.992545 0.524433 P\n0.857455 0.007455 0.475567 P\n0.750000 0.514899 0.991643 P\n0.750000 0.266621 0.938675 O\n0.163313 0.459671 0.896937 O\n0.029332 0.493307 0.718098 O\n0.470668 0.493307 0.718098 O\n0.250000 0.733379 0.061325 O\n0.663313 0.540329 0.103063 O\n0.529332 0.506693 0.281902 O\n0.970668 0.506693 0.281902 O\n0.836687 0.540329 0.103063 O\n0.120655 0.279840 0.493524 O\n0.379345 0.279840 0.493524 O\n0.581337 0.158600 0.560899 O\n0.918663 0.158600 0.560899 O\n0.250000 0.265781 0.149533 O\n0.521968 0.229850 0.079433 O\n0.643140 0.127392 0.298099 O\n0.978032 0.229850 0.079433 O\n0.856860 0.127392 0.298099 O\n0.750000 0.035401 0.526142 O\n0.250000 0.964599 0.473858 O\n0.143140 0.872608 0.701901 O\n0.021968 0.770150 0.920567 O\n0.356860 0.872608 0.701901 O\n0.478032 0.770150 0.920567 O\n0.750000 0.734219 0.850467 O\n0.081337 0.841400 0.439101 O\n0.418663 0.841400 0.439101 O\n0.620655 0.720160 0.506476 O\n0.879345 0.720160 0.506476 O\n0.336687 0.459671 0.896937 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Mo-O-P",
"density": 2.4872144362026347,
"density_atomic": 0.06408834270863768,
"volume": 655.3453908293892,
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"formula_full": "Mo2 P10 O30",
"formula_reduced": "Mo(PO3)5",
"formula_anonymous": "AB5C15",
"energy": -328.32838745000004,
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"spacegroup": 11
},
{
"id": "mp-696683",
"created_at": "2022-09-04T14:39:29.464562Z",
"structure_string": "K6 Sn2 H2 F16\n1.0\n7.131779 4.529726 0.000000\n-7.131779 4.529726 0.000000\n0.000000 0.291368 6.953566\nK Sn H F\n6 2 2 16\ndirect\n0.654714 0.345286 0.750000 K\n0.345286 0.654714 0.250000 K\n0.677803 0.874863 0.720920 K\n0.125137 0.322197 0.779080 K\n0.322197 0.125137 0.279080 K\n0.874863 0.677803 0.220920 K\n0.822389 0.177611 0.250000 Sn\n0.177611 0.822389 0.750000 Sn\n0.500000 0.500000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.601060 0.963013 0.312733 F\n0.036987 0.398940 0.187267 F\n0.398940 0.036987 0.687267 F\n0.963013 0.601060 0.812733 F\n0.602761 0.641338 0.015461 F\n0.358662 0.397239 0.484539 F\n0.397239 0.358662 0.984539 F\n0.641338 0.602761 0.515461 F\n0.962889 0.037111 0.250000 F\n0.037111 0.962889 0.750000 F\n0.681751 0.318249 0.250000 F\n0.318249 0.681751 0.750000 F\n0.785169 0.145034 0.965457 F\n0.854966 0.214831 0.534543 F\n0.214831 0.854966 0.034543 F\n0.145034 0.785169 0.465457 F\n",
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],
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"volume": 449.26996549346717,
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"formula_full": "K6 Sn2 H2 F16",
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{
"id": "mp-1195274",
"created_at": "2022-09-04T14:39:29.107169Z",
"structure_string": "Bi24 Rh6 Cl4\n1.0\n0.000000 8.391562 16.085799\n3.685326 0.000000 16.085799\n3.685326 8.391562 0.000000\nBi Rh Cl\n24 6 4\ndirect\n0.801818 0.303283 0.453312 Bi\n0.441587 0.453312 0.303283 Bi\n0.453312 0.441587 0.801818 Bi\n0.303283 0.801818 0.441587 Bi\n0.448182 0.946717 0.796688 Bi\n0.808413 0.796688 0.946717 Bi\n0.796688 0.808413 0.448182 Bi\n0.946717 0.448182 0.808413 Bi\n0.320738 0.784906 0.786117 Bi\n0.108239 0.786117 0.784906 Bi\n0.786117 0.108239 0.320738 Bi\n0.784906 0.320738 0.108239 Bi\n0.929262 0.465094 0.463883 Bi\n0.141761 0.463883 0.465094 Bi\n0.463883 0.141761 0.929262 Bi\n0.465094 0.929262 0.141761 Bi\n0.856720 0.366974 0.720639 Bi\n0.055667 0.720639 0.366974 Bi\n0.720639 0.055667 0.856720 Bi\n0.366974 0.856720 0.055667 Bi\n0.393280 0.883026 0.529361 Bi\n0.194333 0.529361 0.883026 Bi\n0.529361 0.194333 0.393280 Bi\n0.883026 0.393280 0.194333 Bi\n0.625000 0.625000 0.625000 Rh\n0.125000 0.625000 0.625000 Rh\n0.625000 0.125000 0.625000 Rh\n0.625000 0.625000 0.125000 Rh\n0.500000 0.500000 0.500000 Rh\n0.750000 0.750000 0.750000 Rh\n0.790711 0.209289 0.790711 Cl\n0.209289 0.790711 0.209289 Cl\n0.459289 0.040711 0.459289 Cl\n0.040711 0.459289 0.040711 Cl\n",
"nsites": 34,
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"elements": [
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"volume": 994.9273100653577,
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"formula_full": "Bi24 Rh6 Cl4",
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"formula_anonymous": "A2B3C12",
"energy": -157.56285479,
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"updated_at": "2021-11-28T01:34:26.166000Z",
"spacegroup": 70
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{
"id": "mp-759382",
"created_at": "2022-09-04T14:39:29.110835Z",
"structure_string": "Li2 Ti7 Nb6 O30\n1.0\n2.596675 -4.497574 0.000000\n2.596675 4.497574 0.000000\n0.000000 0.000000 23.750209\nLi Ti Nb O\n2 7 6 30\ndirect\n0.000000 0.000000 0.075613 Li\n0.666667 0.333333 0.469018 Li\n0.333333 0.666667 0.016827 Ti\n0.333333 0.666667 0.693191 Ti\n0.333333 0.666667 0.283943 Ti\n0.666667 0.333333 0.306698 Ti\n0.666667 0.333333 0.716874 Ti\n0.666667 0.333333 0.987734 Ti\n0.666667 0.333333 0.113391 Ti\n0.000000 0.000000 0.800439 Nb\n0.000000 0.000000 0.199943 Nb\n0.000000 0.000000 0.500935 Nb\n0.333333 0.666667 0.890619 Nb\n0.333333 0.666667 0.408163 Nb\n0.666667 0.333333 0.593336 Nb\n0.030218 0.699351 0.449854 O\n0.050435 0.721433 0.846684 O\n0.014776 0.423107 0.345929 O\n0.021025 0.413680 0.952624 O\n0.328118 0.998752 0.747144 O\n0.001248 0.329366 0.747144 O\n0.408331 0.985224 0.345929 O\n0.392655 0.978975 0.952624 O\n0.278567 0.329002 0.846684 O\n0.300649 0.330867 0.449854 O\n0.330244 0.329243 0.253057 O\n0.669133 0.969782 0.449854 O\n0.419848 0.404858 0.654797 O\n0.392260 0.370553 0.049998 O\n0.670998 0.949565 0.846684 O\n0.326496 0.062531 0.151469 O\n0.586320 0.607345 0.952624 O\n0.576893 0.591669 0.345929 O\n0.337303 0.055428 0.547380 O\n0.670634 0.671882 0.747144 O\n0.718125 0.662697 0.547380 O\n0.736036 0.673504 0.151469 O\n0.629447 0.021707 0.049998 O\n0.595142 0.014990 0.654797 O\n0.999000 0.669756 0.253057 O\n0.670757 0.001000 0.253057 O\n0.978293 0.607740 0.049998 O\n0.985010 0.580152 0.654797 O\n0.937469 0.263964 0.151469 O\n0.944572 0.281875 0.547380 O\n",
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"formula_full": "Li2 Ti7 Nb6 O30",
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{
"id": "mp-867736",
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"structure_string": "Li2 V1 Fe1 O4\n1.0\n-2.060862 2.060862 4.359174\n2.060862 -2.060862 4.359174\n2.060862 2.060862 -4.359174\nLi V Fe O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.750000 0.250000 0.500000 Fe\n0.513465 0.013465 0.500000 O\n0.230497 0.230497 0.000000 O\n0.986535 0.486535 0.500000 O\n0.769503 0.769503 0.000000 O\n",
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"formula_full": "Li2 V1 Fe1 O4",
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