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{
"id": "mp-1206591",
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{
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{
"id": "mp-1182082",
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"structure_string": "Ca2 Al2 O4 F8\n1.0\n4.977718 0.000000 0.000000\n-2.204409 6.445948 0.000000\n-0.465845 -1.179461 6.946652\nCa Al O F\n2 2 4 8\ndirect\n0.645470 0.641367 0.767137 Ca\n0.354530 0.358633 0.232863 Ca\n0.012234 0.207288 0.702215 Al\n0.987766 0.792712 0.297785 Al\n0.180671 0.728758 0.783990 O\n0.819329 0.271242 0.216010 O\n0.870255 0.011132 0.455671 O\n0.129745 0.988868 0.544329 O\n0.778529 0.348617 0.718221 F\n0.221471 0.651383 0.281779 F\n0.805583 0.000887 0.815861 F\n0.194417 0.999113 0.184139 F\n0.274086 0.330299 0.903225 F\n0.725914 0.669701 0.096775 F\n0.751257 0.614058 0.438109 F\n0.248743 0.385942 0.561891 F\n",
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{
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{
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"structure_string": "Mg6 Ti1 C1\n1.0\n4.842009 -5.227078 0.000000\n4.842009 5.227078 0.000000\n0.000000 0.000000 3.214523\nMg Ti C\n6 1 1\ndirect\n0.774788 0.538965 0.000000 Mg\n0.461035 0.225212 0.000000 Mg\n0.344465 0.655535 0.000000 Mg\n0.626632 0.883377 0.500000 Mg\n0.116623 0.373368 0.500000 Mg\n0.097660 0.902340 0.500000 Mg\n0.848070 0.151930 0.000000 Ti\n0.730728 0.269272 0.500000 C\n",
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{
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{
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"structure_string": "S32 O4\n1.0\n8.532975 0.000000 0.000000\n0.000000 8.724481 0.000000\n0.000000 0.000000 14.212353\nS O\n32 4\ndirect\n0.532585 0.492050 0.361930 S\n0.467415 0.992050 0.638070 S\n0.467415 0.492050 0.861930 S\n0.532585 0.992050 0.138070 S\n0.490326 0.355050 0.471964 S\n0.509674 0.855050 0.528036 S\n0.509674 0.355050 0.971964 S\n0.490326 0.855050 0.028036 S\n0.640045 0.411532 0.583379 S\n0.359955 0.911532 0.416621 S\n0.359955 0.411532 0.083379 S\n0.640045 0.911532 0.916621 S\n0.821001 0.256089 0.585126 S\n0.178999 0.756089 0.414874 S\n0.178999 0.256089 0.085126 S\n0.821001 0.756089 0.914874 S\n0.014420 0.353478 0.523702 S\n0.985580 0.853478 0.476298 S\n0.985580 0.353478 0.023702 S\n0.014420 0.853478 0.976298 S\n0.026757 0.283898 0.382863 S\n0.973243 0.783898 0.617137 S\n0.973243 0.283898 0.882863 S\n0.026757 0.783898 0.117137 S\n0.931999 0.445421 0.300669 S\n0.068001 0.945421 0.699331 S\n0.068001 0.445421 0.800669 S\n0.931999 0.945421 0.199331 S\n0.691161 0.850428 0.230514 S\n0.308839 0.350428 0.769486 S\n0.308839 0.850428 0.730514 S\n0.691161 0.350428 0.269486 S\n0.689548 0.693253 0.190608 O\n0.310452 0.193253 0.809392 O\n0.310452 0.693253 0.690608 O\n0.689548 0.193253 0.309392 O\n",
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{
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"structure_string": "Na16 Ge16\n1.0\n6.676769 0.000000 0.000000\n0.000000 11.442207 0.000000\n0.000000 5.224881 10.712864\nNa Ge\n16 16\ndirect\n0.064432 0.767459 0.096876 Na\n0.564432 0.732541 0.903124 Na\n0.935568 0.232541 0.903124 Na\n0.435568 0.267459 0.096876 Na\n0.146443 0.239676 0.393334 Na\n0.646443 0.260324 0.606666 Na\n0.853557 0.760324 0.606666 Na\n0.353557 0.739676 0.393334 Na\n0.819348 0.596946 0.395960 Na\n0.319348 0.903054 0.604040 Na\n0.180652 0.403054 0.604040 Na\n0.680652 0.096946 0.395960 Na\n0.863333 0.451569 0.141025 Na\n0.363333 0.048431 0.858975 Na\n0.136667 0.548431 0.858975 Na\n0.636667 0.951569 0.141025 Na\n0.526220 0.654984 0.191550 Ge\n0.026220 0.845016 0.808450 Ge\n0.473780 0.345016 0.808450 Ge\n0.973780 0.154984 0.191550 Ge\n0.539831 0.399676 0.324434 Ge\n0.039831 0.100324 0.675566 Ge\n0.460169 0.600324 0.675566 Ge\n0.960169 0.899676 0.324434 Ge\n0.218576 0.525288 0.325751 Ge\n0.718576 0.974712 0.674249 Ge\n0.781424 0.474712 0.674249 Ge\n0.281424 0.025288 0.325751 Ge\n0.316206 0.507337 0.124390 Ge\n0.816206 0.992663 0.875610 Ge\n0.683794 0.492663 0.875610 Ge\n0.183794 0.007337 0.124390 Ge\n",
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{
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{
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{
"id": "mp-26041",
"created_at": "2022-09-04T14:48:07.627367Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000183 0.000064 5.097195\n10.258469 0.001308 0.000367\n0.000895 6.877322 0.000091\nLi Fe P O\n4 4 4 16\ndirect\n0.695419 0.154024 0.212691 Li\n0.804609 0.654048 0.212633 Li\n0.304929 0.845944 0.712834 Li\n0.195039 0.345952 0.712784 Li\n0.196282 0.348415 0.212563 Fe\n0.303761 0.848374 0.212592 Fe\n0.803602 0.651580 0.712426 Fe\n0.696387 0.151632 0.712474 Fe\n0.692873 0.403057 0.463828 P\n0.193213 0.096954 0.963591 P\n0.306802 0.596944 0.963577 P\n0.807102 0.903046 0.463844 P\n0.608896 0.620659 0.966022 O\n0.891116 0.120678 0.966054 O\n0.390825 0.379164 0.466178 O\n0.109156 0.879129 0.466211 O\n0.185490 0.660048 0.148495 O\n0.685925 0.840162 0.649016 O\n0.814004 0.340221 0.649055 O\n0.314546 0.160090 0.148460 O\n0.740616 0.050969 0.461608 O\n0.759391 0.550977 0.461514 O\n0.260032 0.949070 0.961672 O\n0.239986 0.449070 0.961609 O\n0.195646 0.661675 0.776132 O\n0.804404 0.338205 0.276680 O\n0.304324 0.161665 0.776114 O\n0.695624 0.838247 0.276645 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9138391525902336,
"density_atomic": 0.07786187927301355,
"volume": 359.61115068673445,
"volume_molar": 7.734389172503876,
"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -211.48742988,
"energy_per_atom": -7.553122495714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.47142988,
"band_gap": 3.595,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.82e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.109000Z",
"spacegroup": 33
},
{
"id": "mp-1246783",
"created_at": "2022-09-04T14:48:07.629384Z",
"structure_string": "Hf2 Cr2 Ag2 S8\n1.0\n12.996641 0.000000 -5.666351\n0.000000 3.601837 0.000000\n-0.112943 0.000000 6.097538\nHf Cr Ag S\n2 2 2 8\ndirect\n0.753259 0.000000 0.767285 Hf\n0.253259 0.500000 0.767285 Hf\n0.246184 0.000000 0.232523 Cr\n0.746184 0.500000 0.232523 Cr\n0.001651 0.500000 0.519340 Ag\n0.501651 0.000000 0.519340 Ag\n0.138063 0.500000 0.985900 S\n0.866489 0.500000 0.034189 S\n0.638063 0.000000 0.985900 S\n0.366489 0.000000 0.034189 S\n0.143340 0.000000 0.467679 S\n0.851014 0.000000 0.493084 S\n0.643340 0.500000 0.467679 S\n0.351014 0.500000 0.493084 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-Hf-S",
"density": 5.473295418840124,
"density_atomic": 0.04944698182480967,
"volume": 283.13153772664845,
"volume_molar": 12.178985527036623,
"formula_full": "Hf2 Cr2 Ag2 S8",
"formula_reduced": "HfCrAgS4",
"formula_anonymous": "ABCD4",
"energy": -94.98080946,
"energy_per_atom": -6.784343532857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.95680946,
"band_gap": 0.9164,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0012346,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.795000Z",
"spacegroup": 8
}
]
}