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{
"id": "mp-1028179",
"created_at": "2022-09-04T14:42:44.064776Z",
"structure_string": "Ca1 Mg14 Co1\n1.0\n6.402166 0.000000 0.000000\n-3.201083 5.544438 -0.000000\n0.000000 -0.000000 10.158013\nCa Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Ca\n0.176498 0.838248 0.125000 Mg\n0.159607 0.829803 0.625000 Mg\n0.661752 0.323502 0.125000 Mg\n0.670197 0.340393 0.625000 Mg\n0.661752 0.838248 0.125000 Mg\n0.670197 0.829803 0.625000 Mg\n0.328147 0.171853 0.396997 Mg\n0.328147 0.171853 0.853003 Mg\n0.328147 0.656295 0.396997 Mg\n0.328147 0.656295 0.853003 Mg\n0.843705 0.171853 0.396997 Mg\n0.843705 0.171853 0.853003 Mg\n0.833333 0.666667 0.365331 Mg\n0.833333 0.666667 0.884669 Mg\n0.166667 0.333333 0.625000 Co\n",
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{
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"formula_full": "Na6 Fe10 Si20 O60",
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{
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"created_at": "2022-09-04T14:42:44.066210Z",
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{
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"structure_string": "Th2 Co1 Si3\n1.0\n2.048851 -3.548713 0.000000\n2.048851 3.548713 0.000000\n0.000000 0.000000 8.120014\nTh Co Si\n2 1 3\ndirect\n0.666667 0.333333 0.239025 Th\n0.666667 0.333333 0.760975 Th\n0.333333 0.666667 0.000000 Co\n0.333333 0.666667 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
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{
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{
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{
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"formula_full": "Os1 Br1 N5 Cl2 O1",
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{
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{
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"created_at": "2022-09-04T14:42:44.105536Z",
"structure_string": "Ce3 Sn1\n1.0\n4.792227 0.000000 0.000000\n0.000000 4.792227 0.000000\n0.000000 0.000000 4.792227\nCe Sn\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Sn"
],
"chemical_system": "Ce-Sn",
"density": 8.133405930236963,
"density_atomic": 0.036345265546217545,
"volume": 110.05559981157657,
"volume_molar": 16.56925783728859,
"formula_full": "Ce3 Sn1",
"formula_reduced": "Ce3Sn",
"formula_anonymous": "AB3",
"energy": -23.45774582,
"energy_per_atom": -5.864436455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.45774582,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5959497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:59.294000Z",
"spacegroup": 221
},
{
"id": "mp-14648",
"created_at": "2022-09-04T14:42:43.038209Z",
"structure_string": "Na12 Zn12 P12 O48\n1.0\n8.268706 0.000000 0.000000\n0.000000 8.801765 0.000000\n0.000000 8.732255 15.500765\nNa Zn P O\n12 12 12 48\ndirect\n0.468910 0.206887 0.065112 Na\n0.968910 0.793113 0.434888 Na\n0.531090 0.793113 0.934888 Na\n0.031090 0.206887 0.565112 Na\n0.531605 0.855609 0.408062 Na\n0.031605 0.144391 0.091938 Na\n0.468395 0.144391 0.591938 Na\n0.968395 0.855609 0.908062 Na\n0.542715 0.493854 0.247525 Na\n0.042715 0.506146 0.252475 Na\n0.457285 0.506146 0.752475 Na\n0.957285 0.493854 0.747525 Na\n0.219301 0.820259 0.265056 Zn\n0.719301 0.179741 0.234944 Zn\n0.780699 0.179741 0.734944 Zn\n0.280699 0.820259 0.765056 Zn\n0.713426 0.469739 0.421211 Zn\n0.213426 0.530261 0.078789 Zn\n0.286574 0.530261 0.578789 Zn\n0.786574 0.469739 0.921211 Zn\n0.218045 0.154514 0.407391 Zn\n0.718045 0.845486 0.092609 Zn\n0.781955 0.845486 0.592609 Zn\n0.281955 0.154514 0.907391 Zn\n0.826716 0.809749 0.266569 P\n0.326716 0.190251 0.233431 P\n0.173284 0.190251 0.733431 P\n0.673284 0.809749 0.766569 P\n0.325103 0.476060 0.421467 P\n0.825103 0.523940 0.078533 P\n0.674897 0.523940 0.578533 P\n0.174897 0.476060 0.921467 P\n0.826412 0.150015 0.408326 P\n0.326412 0.849985 0.091674 P\n0.173588 0.849985 0.591674 P\n0.673588 0.150015 0.908326 P\n0.347443 0.092706 0.333177 O\n0.847443 0.907294 0.166823 O\n0.652557 0.907294 0.666823 O\n0.152557 0.092706 0.833177 O\n0.237864 0.074576 0.202615 O\n0.737864 0.925424 0.297385 O\n0.762136 0.925424 0.797385 O\n0.262136 0.074576 0.702615 O\n0.229644 0.362013 0.203866 O\n0.729644 0.637987 0.296134 O\n0.770356 0.637987 0.796134 O\n0.270356 0.362013 0.703866 O\n0.495421 0.240159 0.189082 O\n0.995421 0.759841 0.310918 O\n0.504579 0.759841 0.810918 O\n0.004579 0.240159 0.689082 O\n0.231422 0.408464 0.367758 O\n0.731422 0.591536 0.132242 O\n0.768578 0.591536 0.632242 O\n0.268578 0.408464 0.867758 O\n0.230985 0.743282 0.177231 O\n0.226721 0.429775 0.504958 O\n0.773279 0.570225 0.495042 O\n0.273279 0.429775 0.004958 O\n0.351959 0.676527 0.366880 O\n0.851959 0.323473 0.133120 O\n0.648041 0.323473 0.633120 O\n0.148041 0.676527 0.866880 O\n0.490669 0.380694 0.448306 O\n0.990669 0.619306 0.051694 O\n0.509331 0.619306 0.551694 O\n0.009331 0.380694 0.948306 O\n0.347857 0.737934 0.046620 O\n0.847857 0.262066 0.453380 O\n0.652143 0.262066 0.953380 O\n0.152143 0.737934 0.546620 O\n0.994704 0.100619 0.387770 O\n0.494704 0.899381 0.112230 O\n0.005296 0.899381 0.612230 O\n0.505296 0.100619 0.887770 O\n0.267119 0.022355 0.531911 O\n0.767119 0.977645 0.968089 O\n0.732881 0.977645 0.468089 O\n0.232881 0.022355 0.031911 O\n0.269015 0.743282 0.677231 O\n0.769015 0.256718 0.822769 O\n0.730985 0.256718 0.322769 O\n0.726721 0.570225 0.995042 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Zn",
"P",
"O"
],
"chemical_system": "Na-O-P-Zn",
"density": 3.238907070953431,
"density_atomic": 0.07445928032171392,
"volume": 1128.1333856178005,
"volume_molar": 8.087831005054468,
"formula_full": "Na12 Zn12 P12 O48",
"formula_reduced": "NaZnPO4",
"formula_anonymous": "ABCD4",
"energy": -542.0033648,
"energy_per_atom": -6.4524210095238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.0273648,
"band_gap": 4.0392,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1631016,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.258000Z",
"spacegroup": 14
}
]
}