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{
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{
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{
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"structure_string": "Eu2 Se1 O2\n1.0\n1.973262 -3.417790 0.000000\n1.973262 3.417790 0.000000\n0.000000 0.000000 7.144047\nEu Se O\n2 1 2\ndirect\n0.333333 0.666667 0.295745 Eu\n0.666667 0.333333 0.704255 Eu\n0.000000 0.000000 0.000000 Se\n0.333333 0.666667 0.628591 O\n0.666667 0.333333 0.371409 O\n",
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{
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{
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{
"id": "mp-1103370",
"created_at": "2022-09-04T14:41:12.343177Z",
"structure_string": "Ce4 Cd2 Se4 O4\n1.0\n3.992870 0.000000 0.000000\n0.000000 3.992870 0.000000\n0.000000 0.000000 18.860233\nCe Cd Se O\n4 2 4 4\ndirect\n0.500000 0.000000 0.684496 Ce\n0.000000 0.500000 0.815504 Ce\n0.000000 0.500000 0.315504 Ce\n0.500000 0.000000 0.184496 Ce\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.097128 Se\n0.500000 0.000000 0.402872 Se\n0.500000 0.000000 0.902872 Se\n0.000000 0.500000 0.597128 Se\n0.500000 0.500000 0.749346 O\n0.000000 0.000000 0.750654 O\n0.500000 0.500000 0.250654 O\n0.000000 0.000000 0.249346 O\n",
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{
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"structure_string": "Ca4 Si3 B5 H5 O20\n1.0\n4.873955 -0.012384 -0.035393\n-0.019195 7.657777 0.020574\n0.001464 0.025678 9.594259\nCa Si B H O\n4 3 5 5 20\ndirect\n0.991815 0.391599 0.831763 Ca\n0.003224 0.894684 0.667090 Ca\n0.010465 0.603903 0.162264 Ca\n0.979565 0.116926 0.335335 Ca\n0.530041 0.734217 0.912305 Si\n0.530671 0.757151 0.413111 Si\n0.467287 0.264888 0.084728 Si\n0.560598 0.096893 0.832407 B\n0.430999 0.581582 0.656949 B\n0.427789 0.910021 0.157316 B\n0.566165 0.403561 0.349476 B\n0.487282 0.254249 0.591531 B\n0.199899 0.037333 0.924747 H\n0.802568 0.528675 0.575366 H\n0.800618 0.963520 0.073135 H\n0.195943 0.451962 0.432129 H\n0.432200 0.030887 0.504371 H\n0.666849 0.198927 0.956007 O\n0.323207 0.697243 0.540841 O\n0.327693 0.801470 0.039468 O\n0.664977 0.302407 0.469935 O\n0.288307 0.111533 0.539685 O\n0.761482 0.600713 0.961126 O\n0.740720 0.907802 0.463317 O\n0.241283 0.402678 0.037959 O\n0.663791 0.177103 0.704222 O\n0.321879 0.659144 0.787032 O\n0.322357 0.831108 0.288406 O\n0.672787 0.327240 0.216551 O\n0.324011 0.403518 0.640799 O\n0.677654 0.915772 0.846686 O\n0.690942 0.583784 0.354534 O\n0.306542 0.085989 0.145457 O\n0.252431 0.088008 0.834475 O\n0.739743 0.588604 0.659687 O\n0.736106 0.916438 0.162613 O\n0.259505 0.412169 0.340578 O\n",
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{
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"volume_molar": 7.04157428822306,
"formula_full": "Li3 V4 P6 O24",
"formula_reduced": "Li3V4(PO4)6",
"formula_anonymous": "A3B4C6D24",
"energy": -290.20292445,
"energy_per_atom": -7.843322282432433,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -266.91492445,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.0284491,
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"updated_at": "2021-11-28T01:35:15.954000Z",
"spacegroup": 2
},
{
"id": "mp-21813",
"created_at": "2022-09-04T14:41:12.387567Z",
"structure_string": "U8 Nb12 Ge16\n1.0\n7.021011 0.000000 0.000000\n0.000000 7.207143 0.000000\n0.000000 0.000000 13.535001\nU Nb Ge\n8 12 16\ndirect\n0.493210 0.330250 0.409187 U\n0.993210 0.169750 0.090813 U\n0.006790 0.830250 0.590813 U\n0.506790 0.669750 0.909187 U\n0.506790 0.669750 0.590813 U\n0.006790 0.830250 0.909187 U\n0.993210 0.169750 0.409187 U\n0.493210 0.330250 0.090813 U\n0.831793 0.504474 0.250000 Nb\n0.331793 0.995526 0.250000 Nb\n0.668207 0.004474 0.750000 Nb\n0.168207 0.495526 0.750000 Nb\n0.160627 0.667198 0.125204 Nb\n0.339373 0.167198 0.874796 Nb\n0.339373 0.167198 0.625204 Nb\n0.839373 0.332802 0.874796 Nb\n0.160627 0.667198 0.374796 Nb\n0.660627 0.832802 0.125204 Nb\n0.839373 0.332802 0.625204 Nb\n0.660627 0.832802 0.374796 Nb\n0.808101 0.640291 0.750000 Ge\n0.308101 0.859709 0.750000 Ge\n0.691899 0.140291 0.250000 Ge\n0.191899 0.359709 0.250000 Ge\n0.039424 0.124498 0.750000 Ge\n0.539424 0.375502 0.750000 Ge\n0.460576 0.624498 0.250000 Ge\n0.960576 0.875502 0.250000 Ge\n0.173143 0.457167 0.543150 Ge\n0.673143 0.042833 0.956850 Ge\n0.673143 0.042833 0.543150 Ge\n0.173143 0.457167 0.956850 Ge\n0.826857 0.542833 0.456850 Ge\n0.826857 0.542833 0.043150 Ge\n0.326857 0.957167 0.043150 Ge\n0.326857 0.957167 0.456850 Ge\n",
"nsites": 36,
"nelements": 3,
"elements": [
"U",
"Nb",
"Ge"
],
"chemical_system": "Ge-Nb-U",
"density": 10.137813792446574,
"density_atomic": 0.05256315390407,
"volume": 684.8904094625208,
"volume_molar": 11.456962363770378,
"formula_full": "U8 Nb12 Ge16",
"formula_reduced": "U2Nb3Ge4",
"formula_anonymous": "A2B3C4",
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"energy_uncorrected": -301.23073018,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.9355177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.121000Z",
"spacegroup": 62
}
]
}