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{
"id": "mp-1217426",
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},
{
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"structure_string": "Ba1 Sr1 V1 Bi1 O6\n1.0\n0.000000 -4.215474 -4.215474\n4.215474 0.000000 -4.215474\n4.215474 -4.215474 -0.000000\nBa Sr V Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 V\n-0.000000 0.000000 -0.000000 Bi\n0.726627 0.273373 0.273373 O\n0.273373 0.726627 0.726627 O\n0.726627 0.273373 0.726627 O\n0.273373 0.726627 0.273373 O\n0.726627 0.726627 0.273373 O\n0.273373 0.273373 0.726627 O\n",
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"formula_full": "Ba1 Sr1 V1 Bi1 O6",
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{
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{
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"created_at": "2022-09-04T14:41:02.332214Z",
"structure_string": "K4 Zn6 Se8\n1.0\n-3.016051 5.763111 6.986938\n3.016051 -5.763111 6.986938\n3.016051 5.763111 -6.986938\nK Zn Se\n4 6 8\ndirect\n0.622342 0.734602 0.356945 K\n0.377658 0.265398 0.643055 K\n0.122342 0.765398 0.887740 K\n0.877658 0.234602 0.112260 K\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.974966 0.750000 0.224966 Zn\n0.525034 0.750000 0.775034 Zn\n0.025034 0.250000 0.775034 Zn\n0.474966 0.250000 0.224966 Zn\n0.013173 0.868716 0.591919 Se\n0.276797 0.421254 0.408081 Se\n0.223203 0.631284 0.144457 Se\n0.486827 0.078746 0.855543 Se\n0.986827 0.131284 0.408081 Se\n0.723203 0.578746 0.591919 Se\n0.776797 0.368716 0.855543 Se\n0.513173 0.921254 0.144457 Se\n",
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"formula_full": "K4 Zn6 Se8",
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{
"id": "mp-866849",
"created_at": "2022-09-04T14:41:02.332038Z",
"structure_string": "Ca3 Sn2 S7\n1.0\n-2.502256 2.502256 11.732765\n2.502256 -2.502256 11.732765\n2.502256 2.502256 -11.732765\nCa Sn S\n3 2 7\ndirect\n0.500000 0.500000 0.000000 Ca\n0.328230 0.328230 0.000000 Ca\n0.671770 0.671770 0.000000 Ca\n0.111290 0.111290 0.000000 Sn\n0.888710 0.888710 0.000000 Sn\n0.000000 0.000000 0.000000 S\n0.090259 0.590259 0.500000 S\n0.590259 0.090259 0.500000 S\n0.909741 0.409741 0.500000 S\n0.409741 0.909741 0.500000 S\n0.213461 0.213461 0.000000 S\n0.786539 0.786539 0.000000 S\n",
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"formula_full": "Ca3 Sn2 S7",
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{
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"structure_string": "Tb3 Se1\n1.0\n4.692315 0.000000 0.000000\n0.000000 4.692315 0.000000\n0.000000 0.000000 4.692315\nTb Se\n3 1\ndirect\n0.000000 0.500000 0.500000 Tb\n0.500000 0.000000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Se\n",
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{
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"structure_string": "Sb4 As4 O20\n1.0\n4.991085 0.000000 0.000000\n0.000000 8.964617 0.000000\n0.000000 0.000000 9.315895\nSb As O\n4 4 20\ndirect\n0.881476 0.652919 0.102672 Sb\n0.381476 0.847081 0.897328 Sb\n0.118524 0.152919 0.397328 Sb\n0.618524 0.347081 0.602672 Sb\n0.890340 0.028637 0.711522 As\n0.390340 0.471363 0.288478 As\n0.109660 0.528637 0.788478 As\n0.609660 0.971363 0.211522 As\n0.051563 0.500451 0.969798 O\n0.551563 0.999549 0.030202 O\n0.948437 0.000451 0.530202 O\n0.448437 0.499549 0.469798 O\n0.220992 0.706536 0.748107 O\n0.720992 0.793464 0.251893 O\n0.779008 0.206536 0.751893 O\n0.279008 0.293464 0.248107 O\n0.920447 0.325200 0.469621 O\n0.420447 0.174800 0.530379 O\n0.079553 0.825200 0.030379 O\n0.579553 0.674800 0.969621 O\n0.172774 0.613743 0.249144 O\n0.672774 0.886257 0.750856 O\n0.827226 0.113743 0.250856 O\n0.327226 0.386257 0.749144 O\n0.684932 0.480207 0.192255 O\n0.184932 0.019793 0.807745 O\n0.315068 0.980207 0.307745 O\n0.815068 0.519793 0.692255 O\n",
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{
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{
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{
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{
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"structure_string": "Co2 H8 N4 O16\n1.0\n-0.174381 0.000000 5.843854\n6.456329 0.000000 -0.470361\n0.000000 8.695886 0.000000\nCo H N O\n2 8 4 16\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.388883 0.797643 0.992142 H\n0.888883 0.297643 0.507858 H\n0.611117 0.202357 0.007858 H\n0.111117 0.702357 0.492142 H\n0.203786 0.693305 0.106953 H\n0.703786 0.193305 0.393047 H\n0.796214 0.306695 0.893047 H\n0.296214 0.806695 0.606953 H\n0.258690 0.324741 0.792337 N\n0.758690 0.824741 0.707663 N\n0.741310 0.675259 0.207663 N\n0.241310 0.175259 0.292337 N\n0.449841 0.390983 0.730477 O\n0.949841 0.890983 0.769523 O\n0.550159 0.609017 0.269523 O\n0.050159 0.109017 0.230477 O\n0.070843 0.364184 0.738793 O\n0.570843 0.864184 0.761207 O\n0.929157 0.635816 0.261207 O\n0.429157 0.135816 0.238793 O\n0.270692 0.215277 0.915142 O\n0.770692 0.715277 0.584858 O\n0.729308 0.784723 0.084858 O\n0.229308 0.284723 0.415142 O\n0.223168 0.767631 0.008857 O\n0.723168 0.267631 0.491143 O\n0.776832 0.232369 0.991143 O\n0.276832 0.732369 0.508857 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-H-N-O",
"density": 2.221350386573426,
"density_atomic": 0.09163630313611494,
"volume": 327.38116852486434,
"volume_molar": 6.571784930100049,
"formula_full": "Co2 H8 N4 O16",
"formula_reduced": "CoH4(NO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -184.36288989,
"energy_per_atom": -6.145429663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.09488989,
"band_gap": 1.6829999999999998,
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"is_magnetic": true,
"total_magnetization": 1.9999997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.462000Z",
"spacegroup": 14
},
{
"id": "mp-1208394",
"created_at": "2022-09-04T14:41:02.341618Z",
"structure_string": "Tb1 Fe6 Sn4 Ge2\n1.0\n-2.651183 -4.591984 0.000000\n-2.651183 4.591984 0.000000\n0.000000 0.000000 -8.736257\nTb Fe Sn Ge\n1 6 4 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.768376 Fe\n0.500000 0.500000 0.231624 Fe\n0.000000 0.500000 0.768376 Fe\n0.000000 0.500000 0.231624 Fe\n0.500000 0.000000 0.768376 Fe\n0.500000 0.000000 0.231624 Fe\n0.666667 0.333333 0.500000 Sn\n0.333333 0.666667 0.500000 Sn\n0.000000 0.000000 0.663011 Sn\n0.000000 0.000000 0.336989 Sn\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n",
"nsites": 13,
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"elements": [
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"Sn",
"Ge"
],
"chemical_system": "Fe-Ge-Sn-Tb",
"density": 8.697286684548587,
"density_atomic": 0.06111500937607856,
"volume": 212.71370376469937,
"volume_molar": 9.853783581938165,
"formula_full": "Tb1 Fe6 Sn4 Ge2",
"formula_reduced": "TbFe6(Sn2Ge)2",
"formula_anonymous": "AB2C4D6",
"energy": -83.17448657,
"energy_per_atom": -6.398037428461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -83.17448657,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 11.9910599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.583000Z",
"spacegroup": 191
}
]
}