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{
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{
"id": "mp-1147711",
"created_at": "2022-09-04T14:44:18.652566Z",
"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n-4.102744 4.102744 4.102744\n4.102744 -4.102744 4.102744\n4.102744 4.102744 -4.102744\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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"volume": 276.23789021581547,
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"formula_full": "Ba4 Pd3 Br1 O6",
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"spacegroup": 229
},
{
"id": "mp-1212924",
"created_at": "2022-09-04T14:44:18.656863Z",
"structure_string": "Er16 Cd4 Ni4\n1.0\n0.000000 6.705680 6.705680\n6.705680 0.000000 6.705680\n6.705680 6.705680 0.000000\nEr Cd Ni\n16 4 4\ndirect\n0.349371 0.349371 0.349371 Er\n0.349371 0.349371 0.951888 Er\n0.349371 0.951888 0.349371 Er\n0.951888 0.349371 0.349371 Er\n0.810419 0.189581 0.189581 Er\n0.189581 0.810419 0.810419 Er\n0.189581 0.810419 0.189581 Er\n0.810419 0.189581 0.810419 Er\n0.189581 0.189581 0.810419 Er\n0.810419 0.810419 0.189581 Er\n0.937029 0.562971 0.562971 Er\n0.562971 0.937029 0.937029 Er\n0.562971 0.937029 0.562971 Er\n0.937029 0.562971 0.937029 Er\n0.562971 0.562971 0.937029 Er\n0.937029 0.937029 0.562971 Er\n0.581757 0.581757 0.581757 Cd\n0.581757 0.581757 0.254728 Cd\n0.581757 0.254728 0.581757 Cd\n0.254728 0.581757 0.581757 Cd\n0.142473 0.142473 0.142473 Ni\n0.142473 0.142473 0.572581 Ni\n0.142473 0.572581 0.142473 Ni\n0.572581 0.142473 0.142473 Ni\n",
"nsites": 24,
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"elements": [
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],
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"density": 9.253424548995586,
"density_atomic": 0.039797223296497916,
"volume": 603.0571485149809,
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"formula_full": "Er16 Cd4 Ni4",
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"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:36:31.753000Z",
"spacegroup": 216
},
{
"id": "mp-1308819",
"created_at": "2022-09-04T14:44:18.660987Z",
"structure_string": "Li3 Cr2 Co2 O8\n1.0\n-2.966549 2.961702 -4.078736\n2.999206 3.032297 4.081698\n5.989154 0.060950 -0.019355\nLi Cr Co O\n3 2 2 8\ndirect\n0.500099 0.000062 0.500012 Li\n0.500014 0.499957 0.000118 Li\n0.000161 0.500050 0.500064 Li\n0.999764 0.000070 0.999795 Cr\n0.999915 0.500068 0.999670 Cr\n0.000069 0.000065 0.500019 Co\n0.499960 0.999827 0.000225 Co\n0.765097 0.240021 0.247543 O\n0.235063 0.759945 0.752532 O\n0.239844 0.214018 0.775886 O\n0.760172 0.785848 0.224215 O\n0.218238 0.226054 0.229694 O\n0.225222 0.758899 0.217442 O\n0.774688 0.241188 0.782515 O\n0.781696 0.773928 0.770269 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.192553400187304,
"density_atomic": 0.10217046525277361,
"volume": 146.8134647609701,
"volume_molar": 5.894209001692412,
"formula_full": "Li3 Cr2 Co2 O8",
"formula_reduced": "Li3Cr2(CoO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -107.22051231,
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"updated_at": "2021-11-28T01:36:34.279000Z",
"spacegroup": 2
},
{
"id": "mp-1222818",
"created_at": "2022-09-04T14:44:18.730245Z",
"structure_string": "La1 Gd1 N2\n1.0\n3.648086 0.000000 0.000000\n0.000000 3.648086 0.000000\n0.000000 0.000000 5.154422\nLa Gd N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Gd\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 4,
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"elements": [
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"Gd",
"N"
],
"chemical_system": "Gd-La-N",
"density": 7.847120053086403,
"density_atomic": 0.058310918672278195,
"volume": 68.59778736262055,
"volume_molar": 10.327638283056254,
"formula_full": "La1 Gd1 N2",
"formula_reduced": "LaGdN2",
"formula_anonymous": "ABC2",
"energy": -41.97246289,
"energy_per_atom": -10.4931157225,
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"updated_at": "2021-11-28T01:36:38.163000Z",
"spacegroup": 123
},
{
"id": "mp-1100009",
"created_at": "2022-09-04T14:44:18.757077Z",
"structure_string": "Sr16 Ca16 Fe4 Co28 O80\n1.0\n0.050726 -0.004110 10.766386\n11.186751 0.002935 0.052473\n-5.614578 15.590713 -5.414758\nSr Ca Fe Co O\n16 16 4 28 80\ndirect\n0.304944 0.561854 0.609318 Sr\n0.808327 0.060398 0.608945 Sr\n0.808282 0.562686 0.611349 Sr\n0.193068 0.435577 0.385139 Sr\n0.194020 0.438963 0.892719 Sr\n0.693788 0.435893 0.383879 Sr\n0.696680 0.936304 0.384394 Sr\n0.698995 0.938093 0.890889 Sr\n0.058945 0.293124 0.608392 Sr\n0.059458 0.801780 0.610449 Sr\n0.555473 0.295588 0.609688 Sr\n0.557168 0.799337 0.611108 Sr\n0.441848 0.198230 0.385064 Sr\n0.447798 0.203041 0.888950 Sr\n0.947556 0.198344 0.385696 Sr\n0.945108 0.200236 0.889653 Sr\n0.307948 0.065919 0.110405 Ca\n0.306158 0.063075 0.603672 Ca\n0.302770 0.570693 0.112442 Ca\n0.803294 0.067491 0.111008 Ca\n0.804281 0.569704 0.112957 Ca\n0.198956 0.933197 0.390422 Ca\n0.198568 0.932772 0.894202 Ca\n0.696600 0.433338 0.894417 Ca\n0.056076 0.290836 0.111474 Ca\n0.056374 0.793145 0.112161 Ca\n0.551377 0.292392 0.109902 Ca\n0.550521 0.794583 0.109266 Ca\n0.443376 0.705264 0.389096 Ca\n0.442445 0.713762 0.894273 Ca\n0.949232 0.709141 0.389531 Ca\n0.946346 0.709435 0.895001 Ca\n0.107424 0.596673 0.753469 Fe\n0.610919 0.592348 0.755151 Fe\n0.363159 0.412276 0.754857 Fe\n0.357766 0.909415 0.751834 Fe\n0.011433 0.001505 0.007412 Co\n0.004941 0.997798 0.496362 Co\n0.006805 0.504661 0.006277 Co\n0.002277 0.500326 0.498069 Co\n0.506715 0.000194 0.005279 Co\n0.502237 0.997375 0.496330 Co\n0.506207 0.504244 0.003627 Co\n0.502465 0.499640 0.499007 Co\n0.258512 0.253669 0.007399 Co\n0.252854 0.246859 0.498215 Co\n0.255926 0.752873 0.003913 Co\n0.253353 0.749789 0.498163 Co\n0.760418 0.257295 0.011776 Co\n0.752081 0.248455 0.496339 Co\n0.757253 0.750898 0.002840 Co\n0.751467 0.746536 0.492878 Co\n0.107218 0.086511 0.244967 Co\n0.114051 0.092906 0.752529 Co\n0.106778 0.596444 0.246967 Co\n0.606676 0.088824 0.244771 Co\n0.607629 0.097320 0.748616 Co\n0.605775 0.593574 0.245009 Co\n0.356432 0.409002 0.246249 Co\n0.355610 0.900266 0.247632 Co\n0.857349 0.409864 0.246884 Co\n0.858020 0.409539 0.755552 Co\n0.860135 0.900010 0.244667 Co\n0.865624 0.904988 0.752694 Co\n0.127345 0.116029 0.489090 O\n0.135615 0.129032 0.994622 O\n0.120348 0.624608 0.485911 O\n0.121901 0.631139 0.992867 O\n0.624338 0.122709 0.491222 O\n0.635262 0.136238 0.998419 O\n0.619980 0.623160 0.484876 O\n0.628302 0.633138 0.990310 O\n0.128766 0.389380 0.017731 O\n0.131866 0.374446 0.505771 O\n0.133147 0.886927 0.012362 O\n0.133190 0.878756 0.502576 O\n0.633323 0.392868 0.017437 O\n0.626238 0.381347 0.502630 O\n0.634212 0.890638 0.016339 O\n0.633217 0.866969 0.500414 O\n0.368107 0.114422 0.487489 O\n0.382596 0.111576 0.993251 O\n0.377712 0.616806 0.489059 O\n0.381269 0.616680 0.994574 O\n0.875651 0.118203 0.492040 O\n0.885020 0.113629 0.997700 O\n0.869093 0.627594 0.488992 O\n0.875238 0.607152 0.991450 O\n0.379535 0.377828 0.016034 O\n0.377922 0.375777 0.505653 O\n0.386403 0.880279 0.016381 O\n0.379798 0.876315 0.503645 O\n0.878525 0.376061 0.014832 O\n0.877301 0.378009 0.504244 O\n0.885703 0.873222 0.016568 O\n0.882709 0.875917 0.502514 O\n0.095677 0.100098 0.140416 O\n0.091378 0.086599 0.643851 O\n0.085672 0.605710 0.140406 O\n0.075952 0.594769 0.640618 O\n0.589849 0.105565 0.140906 O\n0.579756 0.087498 0.638926 O\n0.586845 0.606971 0.140181 O\n0.581525 0.590689 0.641790 O\n0.433241 0.405552 0.353365 O\n0.451489 0.407456 0.865888 O\n0.436765 0.899906 0.355883 O\n0.449104 0.900756 0.862476 O\n0.932462 0.406074 0.353530 O\n0.941838 0.402980 0.862191 O\n0.939556 0.900457 0.352906 O\n0.949032 0.901092 0.861661 O\n0.342327 0.287485 0.142242 O\n0.337718 0.290331 0.647056 O\n0.336466 0.786080 0.142257 O\n0.329495 0.794062 0.641198 O\n0.846521 0.288831 0.143172 O\n0.832182 0.305650 0.647621 O\n0.842161 0.782635 0.139861 O\n0.832593 0.798762 0.643600 O\n0.182546 0.198634 0.350269 O\n0.192238 0.207274 0.859895 O\n0.193232 0.704875 0.352711 O\n0.203552 0.714438 0.861188 O\n0.684201 0.194485 0.353007 O\n0.685252 0.210320 0.857057 O\n0.694956 0.697879 0.352574 O\n0.708025 0.710146 0.862659 O\n0.426057 0.054329 0.240427 O\n0.425337 0.062779 0.744070 O\n0.426027 0.569245 0.247146 O\n0.433116 0.574743 0.759764 O\n0.925691 0.056248 0.238887 O\n0.936208 0.061944 0.750895 O\n0.926611 0.569940 0.248173 O\n0.933255 0.573147 0.761258 O\n0.174336 0.433407 0.239560 O\n0.183703 0.439275 0.752409 O\n0.175234 0.926945 0.247756 O\n0.183778 0.934701 0.760675 O\n0.674061 0.430708 0.237785 O\n0.677713 0.434034 0.759398 O\n0.678368 0.928355 0.238838 O\n0.687981 0.943020 0.753010 O\n",
"nsites": 144,
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"elements": [
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"density": 4.595756446308566,
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"volume": 1877.6465493304524,
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"formula_full": "Sr16 Ca16 Fe4 Co28 O80",
"formula_reduced": "Sr4Ca4FeCo7O20",
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"spacegroup": 1
},
{
"id": "mp-1180800",
"created_at": "2022-09-04T14:44:18.663506Z",
"structure_string": "Na10 As4 O36\n1.0\n7.439013 0.000000 0.000000\n0.000000 7.280509 0.000000\n0.000000 3.838281 14.801069\nNa As O\n10 4 36\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.034084 0.304004 0.725969 Na\n0.965916 0.695996 0.274031 Na\n0.034084 0.695996 0.774031 Na\n0.965916 0.304004 0.225969 Na\n0.655540 0.148524 0.909189 Na\n0.344460 0.851476 0.090811 Na\n0.655540 0.851476 0.590811 Na\n0.344460 0.148524 0.409189 Na\n0.328002 0.912496 0.860766 As\n0.671998 0.087504 0.139234 As\n0.328002 0.087504 0.639234 As\n0.671998 0.912496 0.360766 As\n0.563642 0.502179 0.974255 O\n0.436358 0.497821 0.025745 O\n0.563642 0.497821 0.525745 O\n0.436358 0.502179 0.474255 O\n0.987688 0.070668 0.968409 O\n0.012312 0.929332 0.031591 O\n0.987688 0.929332 0.531591 O\n0.012312 0.070668 0.468409 O\n0.898707 0.397651 0.849530 O\n0.101293 0.602349 0.150470 O\n0.898707 0.602349 0.650470 O\n0.101293 0.397651 0.349530 O\n0.218869 0.000000 0.750000 O\n0.781131 0.000000 0.250000 O\n0.824948 0.987725 0.711235 O\n0.175052 0.012275 0.288765 O\n0.824948 0.012275 0.788765 O\n0.175052 0.987725 0.211235 O\n0.372487 0.500000 0.750000 O\n0.627513 0.500000 0.250000 O\n0.542800 0.462001 0.798573 O\n0.457200 0.537999 0.201427 O\n0.542800 0.537999 0.701427 O\n0.457200 0.462001 0.298573 O\n0.179489 0.735486 0.906051 O\n0.820511 0.264514 0.093949 O\n0.179489 0.264514 0.593949 O\n0.820511 0.735486 0.406051 O\n0.541040 0.837701 0.847533 O\n0.458960 0.162299 0.152467 O\n0.541040 0.162299 0.652467 O\n0.458960 0.837701 0.347533 O\n0.339551 0.094004 0.912310 O\n0.660449 0.905996 0.087690 O\n0.339551 0.905996 0.587690 O\n0.660449 0.094004 0.412310 O\n",
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"formula_full": "Na10 As4 O36",
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{
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{
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{
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}