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{
"id": "mp-1183997",
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"structure_string": "Cs1 Th1 O3\n1.0\n4.575334 0.000000 0.000000\n0.000000 4.575334 0.000000\n0.000000 0.000000 4.575334\nCs Th O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Th\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Tl2 Te6 Pt4\n1.0\n4.034314 -6.987636 0.000000\n4.034314 6.987636 0.000000\n0.000000 0.000000 6.060653\nTl Te Pt\n2 6 4\ndirect\n0.666667 0.333333 0.688932 Tl\n0.333333 0.666667 0.311068 Tl\n0.830353 0.169647 0.220027 Te\n0.830353 0.660706 0.220027 Te\n0.339294 0.169647 0.220027 Te\n0.660706 0.830353 0.779973 Te\n0.169647 0.830353 0.779973 Te\n0.169647 0.339294 0.779973 Te\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n",
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},
{
"id": "mp-1185691",
"created_at": "2022-09-04T14:44:56.112460Z",
"structure_string": "Mg16 Al12 Pt1\n1.0\n7.289392 5.226184 0.000000\n-7.289392 5.226184 0.000000\n0.000000 5.053625 7.498778\nMg Al Pt\n16 12 1\ndirect\n0.994835 0.994835 0.006693 Mg\n0.694323 0.694323 0.702687 Mg\n0.010136 0.010136 0.648487 Mg\n0.615158 0.615158 0.330890 Mg\n0.334016 0.582881 0.014788 Mg\n0.407926 0.713886 0.597014 Mg\n0.998913 0.317350 0.399540 Mg\n0.003592 0.354164 0.003629 Mg\n0.297520 0.677321 0.309902 Mg\n0.603182 0.006787 0.676668 Mg\n0.006787 0.603182 0.676668 Mg\n0.677321 0.297520 0.309902 Mg\n0.354164 0.003592 0.003629 Mg\n0.317350 0.998913 0.399540 Mg\n0.713886 0.407926 0.597014 Mg\n0.582881 0.334016 0.014788 Mg\n0.183684 0.183684 0.191101 Al\n0.363451 0.363451 0.826685 Al\n0.651567 0.835100 0.979827 Al\n0.184156 0.369657 0.632537 Al\n0.815290 0.001345 0.361446 Al\n0.635267 0.005768 0.178847 Al\n0.820127 0.198059 0.814006 Al\n0.198059 0.820127 0.814006 Al\n0.005768 0.635267 0.178847 Al\n0.001345 0.815290 0.361446 Al\n0.369657 0.184156 0.632537 Al\n0.835100 0.651567 0.979827 Al\n0.321626 0.321626 0.357315 Pt\n",
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{
"id": "mp-1280544",
"created_at": "2022-09-04T14:44:56.156047Z",
"structure_string": "Mn4 V6 Ni2 O16\n1.0\n-4.373312 0.000690 -4.251048\n0.004951 -4.345093 -4.255876\n-4.370328 -4.328854 8.499460\nMn V Ni O\n4 6 2 16\ndirect\n0.117631 0.130915 0.371302 Mn\n0.618582 0.630047 0.871257 Mn\n0.006482 0.995101 0.003732 Mn\n0.507291 0.493960 0.503646 Mn\n0.062676 0.562669 0.187529 V\n0.562326 0.062304 0.687453 V\n0.562447 0.062515 0.187780 V\n0.062567 0.562400 0.687210 V\n0.562157 0.563087 0.187319 V\n0.062802 0.061931 0.687737 V\n0.312562 0.312661 0.937528 Ni\n0.812495 0.812450 0.437470 Ni\n0.438138 0.421931 0.295480 O\n0.937411 0.921478 0.795323 O\n0.687545 0.703469 0.079654 O\n0.186815 0.203008 0.579518 O\n0.661263 0.190153 0.075102 O\n0.162867 0.688570 0.575814 O\n0.216417 0.654755 0.072966 O\n0.717057 0.151851 0.572079 O\n0.209533 0.204452 0.078677 O\n0.710083 0.703443 0.578160 O\n0.462117 0.936443 0.299204 O\n0.963833 0.434830 0.799935 O\n0.907969 0.473142 0.302981 O\n0.408531 0.970372 0.802025 O\n0.914840 0.921453 0.296887 O\n0.415565 0.420611 0.796235 O\n",
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"formula_full": "Mn4 V6 Ni2 O16",
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"spacegroup": 12
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{
"id": "mp-29005",
"created_at": "2022-09-04T14:44:56.161276Z",
"structure_string": "U1 Cr6 P4\n1.0\n3.515329 -6.088728 0.000000\n3.515329 6.088728 0.000000\n0.000000 0.000000 3.331958\nU Cr P\n1 6 4\ndirect\n0.000000 0.000000 0.000000 U\n0.800020 0.600040 0.500000 Cr\n0.073818 0.536909 0.000000 Cr\n0.463091 0.926182 0.000000 Cr\n0.800020 0.199980 0.500000 Cr\n0.463091 0.536909 0.000000 Cr\n0.399960 0.199980 0.500000 Cr\n0.666667 0.333333 0.000000 P\n0.187904 0.812096 0.500000 P\n0.187904 0.375809 0.500000 P\n0.624191 0.812096 0.500000 P\n",
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"formula_full": "U1 Cr6 P4",
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{
"id": "mp-774624",
"created_at": "2022-09-04T14:44:56.187407Z",
"structure_string": "Li8 Cu8 B8 O24\n1.0\n5.168187 0.000000 0.000000\n0.000000 5.244989 0.000000\n0.000000 0.000000 16.818352\nLi Cu B O\n8 8 8 24\ndirect\n0.251039 0.506265 0.764217 Li\n0.248961 0.006265 0.764217 Li\n0.751039 0.506265 0.735783 Li\n0.748961 0.006265 0.735783 Li\n0.251039 0.993735 0.264217 Li\n0.248961 0.493735 0.264217 Li\n0.751039 0.993735 0.235783 Li\n0.748961 0.493735 0.235783 Li\n0.995267 0.311011 0.568608 Cu\n0.504733 0.811011 0.568608 Cu\n0.004733 0.811011 0.931392 Cu\n0.495267 0.311011 0.931392 Cu\n0.995267 0.188989 0.068608 Cu\n0.504733 0.688989 0.068608 Cu\n0.495267 0.188989 0.431392 Cu\n0.004733 0.688989 0.431392 Cu\n0.487161 0.296445 0.625459 B\n0.012839 0.796445 0.625459 B\n0.987161 0.296445 0.874541 B\n0.512839 0.796445 0.874541 B\n0.487161 0.203555 0.125459 B\n0.012839 0.703555 0.125459 B\n0.987161 0.203555 0.374541 B\n0.512839 0.703555 0.374541 B\n0.665707 0.486043 0.602039 O\n0.834293 0.986043 0.602039 O\n0.147580 0.662849 0.565006 O\n0.352420 0.162849 0.565006 O\n0.954226 0.251788 0.795456 O\n0.545774 0.751788 0.795456 O\n0.454226 0.251788 0.704544 O\n0.045774 0.751788 0.704544 O\n0.647580 0.662849 0.934994 O\n0.852420 0.162849 0.934994 O\n0.165707 0.486043 0.897961 O\n0.334293 0.986043 0.897961 O\n0.665707 0.013957 0.102039 O\n0.834293 0.513957 0.102039 O\n0.147580 0.837151 0.065006 O\n0.352420 0.337151 0.065006 O\n0.954226 0.248212 0.295456 O\n0.545774 0.748212 0.295456 O\n0.454226 0.248212 0.204544 O\n0.045774 0.748212 0.204544 O\n0.647580 0.837151 0.434994 O\n0.852420 0.337151 0.434994 O\n0.165707 0.013957 0.397961 O\n0.334293 0.513957 0.397961 O\n",
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{
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{
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{
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.271000Z",
"spacegroup": 127
},
{
"id": "mp-1516479",
"created_at": "2022-09-04T14:44:56.178683Z",
"structure_string": "Sr1 Nd1 Hf1 V1 O6\n1.0\n-0.000000 -4.032873 -4.032873\n4.032873 -0.000000 -4.032873\n4.032873 -4.032873 0.000000\nSr Nd Hf V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n-0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 V\n0.746626 0.253374 0.253374 O\n0.253374 0.746626 0.746626 O\n0.746626 0.253374 0.746626 O\n0.253374 0.746626 0.253374 O\n0.746626 0.746626 0.253374 O\n0.253374 0.253374 0.746626 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Hf",
"V",
"O"
],
"chemical_system": "Hf-Nd-O-Sr-V",
"density": 7.054344045675827,
"density_atomic": 0.07623007850529619,
"volume": 131.18181426646748,
"volume_molar": 7.8999535066484325,
"formula_full": "Sr1 Nd1 Hf1 V1 O6",
"formula_reduced": "SrNdHfVO6",
"formula_anonymous": "ABCDE6",
"energy": -88.47235178,
"energy_per_atom": -8.847235178,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.65035178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.456000Z",
"spacegroup": 216
}
]
}