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{
"id": "mp-727834",
"created_at": "2022-09-04T14:40:21.446558Z",
"structure_string": "Sr8 Cd8 I32 O64\n1.0\n8.622421 0.000000 0.000000\n0.000000 15.412165 0.000000\n0.000000 0.000000 20.784638\nSr Cd I O\n8 8 32 64\ndirect\n0.265837 0.519559 0.949703 Sr\n0.765837 0.980441 0.550297 Sr\n0.734163 0.480441 0.449703 Sr\n0.234163 0.019559 0.050297 Sr\n0.734163 0.480441 0.050297 Sr\n0.234163 0.019559 0.449703 Sr\n0.265837 0.519559 0.550297 Sr\n0.765837 0.980441 0.949703 Sr\n0.652214 0.784155 0.250000 Cd\n0.152214 0.715845 0.250000 Cd\n0.347786 0.215845 0.750000 Cd\n0.847786 0.284155 0.750000 Cd\n0.343823 0.282513 0.250000 Cd\n0.843823 0.217487 0.250000 Cd\n0.656177 0.717487 0.750000 Cd\n0.156177 0.782513 0.750000 Cd\n0.561272 0.080816 0.250000 I\n0.061272 0.419184 0.250000 I\n0.438728 0.919184 0.750000 I\n0.938728 0.580816 0.750000 I\n0.860555 0.644957 0.250000 I\n0.360555 0.855043 0.250000 I\n0.139445 0.355043 0.750000 I\n0.639445 0.144957 0.750000 I\n0.489766 0.652269 0.089802 I\n0.989766 0.847731 0.410198 I\n0.510234 0.347731 0.589802 I\n0.010234 0.152269 0.910198 I\n0.510234 0.347731 0.910198 I\n0.010234 0.152269 0.589802 I\n0.489766 0.652269 0.410198 I\n0.989766 0.847731 0.089802 I\n0.422556 0.577091 0.250000 I\n0.922556 0.922909 0.250000 I\n0.577444 0.422909 0.750000 I\n0.077444 0.077091 0.750000 I\n0.495153 0.166922 0.100705 I\n0.995153 0.333078 0.399295 I\n0.504847 0.833078 0.600705 I\n0.004847 0.666922 0.899295 I\n0.504847 0.833078 0.899295 I\n0.004847 0.666922 0.600705 I\n0.495153 0.166922 0.399295 I\n0.995153 0.333078 0.100705 I\n0.132784 0.141303 0.250000 I\n0.632784 0.358697 0.250000 I\n0.867216 0.858697 0.750000 I\n0.367216 0.641303 0.750000 I\n0.195524 0.368063 0.315582 O\n0.695524 0.131937 0.184418 O\n0.804476 0.631937 0.815582 O\n0.304476 0.868063 0.684418 O\n0.804476 0.631937 0.684418 O\n0.304476 0.868063 0.815582 O\n0.195524 0.368063 0.184418 O\n0.695524 0.131937 0.315582 O\n0.492598 0.956399 0.493618 O\n0.992598 0.543601 0.006382 O\n0.507402 0.043601 0.993618 O\n0.007402 0.456399 0.506382 O\n0.507402 0.043601 0.506382 O\n0.007402 0.456399 0.993618 O\n0.492598 0.956399 0.006382 O\n0.992598 0.543601 0.493618 O\n0.028058 0.091172 0.513706 O\n0.528058 0.408828 0.986294 O\n0.971942 0.908828 0.013706 O\n0.471942 0.591172 0.486294 O\n0.971942 0.908828 0.486294 O\n0.471942 0.591172 0.013706 O\n0.028058 0.091172 0.986294 O\n0.528058 0.408828 0.513706 O\n0.788115 0.875546 0.184765 O\n0.288115 0.624454 0.315235 O\n0.211885 0.124454 0.684765 O\n0.711885 0.375546 0.815235 O\n0.211885 0.124454 0.815235 O\n0.711885 0.375546 0.684765 O\n0.788115 0.875546 0.315235 O\n0.288115 0.624454 0.184765 O\n0.059745 0.943705 0.136220 O\n0.559745 0.556295 0.363780 O\n0.940255 0.056295 0.636220 O\n0.440255 0.443705 0.863780 O\n0.940255 0.056295 0.863780 O\n0.440255 0.443705 0.636220 O\n0.059745 0.943705 0.363780 O\n0.559745 0.556295 0.136220 O\n0.824036 0.204222 0.578841 O\n0.324036 0.295778 0.921159 O\n0.175964 0.795778 0.078841 O\n0.675964 0.704222 0.421159 O\n0.175964 0.795778 0.421159 O\n0.675964 0.704222 0.078841 O\n0.824036 0.204222 0.921159 O\n0.324036 0.295778 0.578841 O\n0.303051 0.185730 0.061450 O\n0.803051 0.314270 0.438550 O\n0.696949 0.814270 0.561450 O\n0.196949 0.685730 0.938550 O\n0.696949 0.814270 0.938550 O\n0.196949 0.685730 0.561450 O\n0.303051 0.185730 0.438550 O\n0.803051 0.314270 0.061450 O\n0.928321 0.436494 0.357561 O\n0.428321 0.063506 0.142439 O\n0.071679 0.563506 0.857561 O\n0.571679 0.936494 0.642439 O\n0.071679 0.563506 0.642439 O\n0.571679 0.936494 0.857561 O\n0.928321 0.436494 0.142439 O\n0.428321 0.063506 0.357561 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
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"Cd",
"I",
"O"
],
"chemical_system": "Cd-I-O-Sr",
"density": 4.0190655226006085,
"density_atomic": 0.04054923674296741,
"volume": 2762.0741842797947,
"volume_molar": 14.851428149370628,
"formula_full": "Sr8 Cd8 I32 O64",
"formula_reduced": "SrCd(IO2)4",
"formula_anonymous": "ABC4D8",
"energy": -466.83101788,
"energy_per_atom": -4.168134088214286,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:52.360000Z",
"spacegroup": 62
},
{
"id": "mp-1018029",
"created_at": "2022-09-04T14:40:23.719614Z",
"structure_string": "Cu1 Pd1\n1.0\n3.018131 0.000000 0.000000\n0.000000 3.018131 0.000000\n0.000000 0.000000 3.018131\nCu Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
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"elements": [
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],
"chemical_system": "Cu-Pd",
"density": 10.265896771562437,
"density_atomic": 0.07274710872450155,
"volume": 27.492501558709936,
"volume_molar": 8.278185711553531,
"formula_full": "Cu1 Pd1",
"formula_reduced": "CuPd",
"formula_anonymous": "AB",
"energy": -9.52528325,
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"updated_at": "2021-11-28T01:34:52.361000Z",
"spacegroup": 221
},
{
"id": "mp-1401956",
"created_at": "2022-09-04T14:40:15.309004Z",
"structure_string": "Ba2 Ni3 O8\n1.0\n3.904312 0.000000 0.000000\n0.000000 3.904312 0.000000\n0.000000 0.000000 11.849712\nBa Ni O\n2 3 8\ndirect\n0.000000 0.000000 0.173418 Ba\n0.000000 0.000000 0.826582 Ba\n0.500000 0.500000 0.347972 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.652028 Ni\n0.500000 0.000000 0.350986 O\n0.000000 0.500000 0.350986 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.161427 O\n0.500000 0.000000 0.649014 O\n0.000000 0.500000 0.649014 O\n0.500000 0.500000 0.838573 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O",
"density": 5.320198257535841,
"density_atomic": 0.07196917527565978,
"volume": 180.63288831929472,
"volume_molar": 8.36766676418579,
"formula_full": "Ba2 Ni3 O8",
"formula_reduced": "Ba2Ni3O8",
"formula_anonymous": "A2B3C8",
"energy": -77.08519274,
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"updated_at": "2021-11-28T01:34:52.362000Z",
"spacegroup": 123
},
{
"id": "mp-30946",
"created_at": "2022-09-04T14:40:00.027547Z",
"structure_string": "Ga2 Pd1 I8\n1.0\n4.685958 7.246428 0.000000\n-4.685958 7.246428 0.000000\n0.000000 1.232692 8.004874\nGa Pd I\n2 1 8\ndirect\n0.790155 0.790155 0.338730 Ga\n0.209845 0.209845 0.661270 Ga\n0.000000 0.000000 0.000000 Pd\n0.311775 0.913404 0.851514 I\n0.086596 0.688225 0.148486 I\n0.828057 0.828057 0.633951 I\n0.171943 0.171943 0.366049 I\n0.913404 0.311775 0.851514 I\n0.688225 0.086596 0.148486 I\n0.619294 0.619294 0.311259 I\n0.380706 0.380706 0.688741 I\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ga",
"Pd",
"I"
],
"chemical_system": "Ga-I-Pd",
"density": 3.8520539418603867,
"density_atomic": 0.020234189639949413,
"volume": 543.6343236737353,
"volume_molar": 29.762203810278493,
"formula_full": "Ga2 Pd1 I8",
"formula_reduced": "Ga2PdI8",
"formula_anonymous": "AB2C8",
"energy": -31.26726529,
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"spacegroup": 12
},
{
"id": "mp-756003",
"created_at": "2022-09-04T14:40:31.682290Z",
"structure_string": "Li7 Mn1 P4 O16\n1.0\n5.951037 0.000000 0.000000\n0.000000 4.762767 0.000000\n0.000000 0.031395 10.220740\nLi Mn P O\n7 1 4 16\ndirect\n0.261905 0.986786 0.982950 Li\n0.738095 0.986786 0.982950 Li\n0.000000 0.477798 0.775827 Li\n0.738177 0.497551 0.511022 Li\n0.261823 0.497551 0.511022 Li\n0.500000 0.524152 0.223827 Li\n0.500000 0.973654 0.719879 Li\n0.000000 0.008579 0.279704 Mn\n0.500000 0.060758 0.405657 P\n0.500000 0.427672 0.906516 P\n0.000000 0.587953 0.103885 P\n0.000000 0.930352 0.589382 P\n0.500000 0.203991 0.539819 O\n0.287413 0.193041 0.331111 O\n0.712587 0.193041 0.331111 O\n0.000000 0.250386 0.584735 O\n0.000000 0.264088 0.117429 O\n0.291433 0.293374 0.839456 O\n0.708567 0.293374 0.839456 O\n0.500000 0.307212 0.049254 O\n0.000000 0.689709 0.962699 O\n0.799644 0.735622 0.179012 O\n0.200356 0.735622 0.179012 O\n0.500000 0.748382 0.904794 O\n0.500000 0.742106 0.403932 O\n0.791688 0.794587 0.652364 O\n0.208312 0.794587 0.652364 O\n0.000000 0.801285 0.440830 O\n",
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],
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"density": 2.770963745092044,
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"volume": 289.69054909240657,
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"formula_full": "Li7 Mn1 P4 O16",
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"energy": -193.91636037,
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{
"id": "mp-1246234",
"created_at": "2022-09-04T14:40:19.593125Z",
"structure_string": "Mg6 V4 N8\n1.0\n6.276987 0.309602 -0.000703\n-4.467458 5.708872 0.000000\n-0.099369 -0.077761 5.553206\nMg V N\n6 4 8\ndirect\n0.222581 0.991357 0.969645 Mg\n0.777419 0.768776 0.530355 Mg\n0.777419 0.008643 0.030355 Mg\n0.222581 0.231224 0.469645 Mg\n0.000000 0.598103 0.750000 Mg\n0.000000 0.401897 0.250000 Mg\n0.614028 0.179562 0.600577 V\n0.385972 0.565535 0.899423 V\n0.385972 0.820438 0.399423 V\n0.614028 0.434465 0.100578 V\n0.223162 0.947110 0.577486 N\n0.776838 0.723948 0.922514 N\n0.776838 0.052890 0.422514 N\n0.223162 0.276052 0.077486 N\n0.718169 0.266750 0.931621 N\n0.281831 0.548582 0.568379 N\n0.281831 0.733250 0.068379 N\n0.718169 0.451418 0.431621 N\n",
"nsites": 18,
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"elements": [
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"V",
"N"
],
"chemical_system": "Mg-N-V",
"density": 3.7091140652387566,
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"formula_full": "Mg6 V4 N8",
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"formula_anonymous": "A2B3C4",
"energy": -127.2265103,
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},
{
"id": "mp-764850",
"created_at": "2022-09-04T14:40:34.479699Z",
"structure_string": "Li3 Ni4 O8\n1.0\n5.583430 0.000000 0.000000\n-0.144639 5.672179 0.000000\n-2.711399 -2.774634 4.199961\nLi Ni O\n3 4 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.764751 0.284365 0.047768 O\n0.757012 0.725439 0.507606 O\n0.287344 0.289332 0.056117 O\n0.258438 0.722346 0.499378 O\n0.741562 0.277654 0.500622 O\n0.712656 0.710668 0.943883 O\n0.242988 0.274561 0.492394 O\n0.235249 0.715635 0.952232 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density": 4.788749847714306,
"density_atomic": 0.11277036809961825,
"volume": 133.01366531631263,
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"formula_full": "Li3 Ni4 O8",
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"updated_at": "2021-11-28T01:34:52.368000Z",
"spacegroup": 2
},
{
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}