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{
"id": "mp-18849",
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{
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"structure_string": "Cr6 Si2\n1.0\n4.518832 0.000000 0.000000\n0.000000 4.518832 0.000000\n0.000000 0.000000 4.518832\nCr Si\n6 2\ndirect\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.750000 0.000000 0.500000 Cr\n0.250000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n",
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{
"id": "mp-1198243",
"created_at": "2022-09-04T14:45:26.049394Z",
"structure_string": "Mg4 Be6 P6 H26 O38\n1.0\n5.017661 -8.690843 0.000000\n5.017661 8.690843 0.000000\n0.000000 0.000000 8.213708\nMg Be P H O\n4 6 6 26 38\ndirect\n0.666667 0.333333 0.450325 Mg\n0.333333 0.666667 0.950325 Mg\n0.666667 0.333333 0.099109 Mg\n0.333333 0.666667 0.599109 Mg\n0.920392 0.804432 0.924588 Be\n0.195568 0.115960 0.924588 Be\n0.884040 0.079608 0.924588 Be\n0.079608 0.195568 0.424588 Be\n0.804432 0.884040 0.424588 Be\n0.115960 0.920392 0.424588 Be\n0.872916 0.684960 0.249207 P\n0.315040 0.187956 0.249207 P\n0.812044 0.127084 0.249207 P\n0.127084 0.315040 0.749207 P\n0.684960 0.812044 0.749207 P\n0.187956 0.872916 0.749207 P\n0.000000 0.000000 0.095177 H\n0.000000 0.000000 0.595177 H\n0.876417 0.599280 0.616589 H\n0.400720 0.277137 0.616589 H\n0.722863 0.123583 0.616589 H\n0.123583 0.400720 0.116589 H\n0.599280 0.722863 0.116589 H\n0.277137 0.876417 0.116589 H\n0.838622 0.456737 0.725154 H\n0.543263 0.381885 0.725154 H\n0.618115 0.161378 0.725154 H\n0.161378 0.543263 0.225154 H\n0.456737 0.618115 0.225154 H\n0.381885 0.838622 0.225154 H\n0.623416 0.544763 0.933125 H\n0.455237 0.078653 0.933125 H\n0.921347 0.376584 0.933125 H\n0.376584 0.455237 0.433125 H\n0.544763 0.921347 0.433125 H\n0.078653 0.623416 0.433125 H\n0.464585 0.393440 0.988500 H\n0.606560 0.071145 0.988500 H\n0.928855 0.535415 0.988500 H\n0.535415 0.606560 0.488500 H\n0.393440 0.928855 0.488500 H\n0.071145 0.464585 0.488500 H\n0.795824 0.784867 0.267846 O\n0.215133 0.010957 0.267846 O\n0.989043 0.204176 0.267846 O\n0.204176 0.215133 0.767846 O\n0.784867 0.989043 0.767846 O\n0.010957 0.795824 0.767846 O\n0.940599 0.711051 0.073952 O\n0.288949 0.229549 0.073952 O\n0.770451 0.059401 0.073952 O\n0.059401 0.288949 0.573952 O\n0.711051 0.770451 0.573952 O\n0.229549 0.940599 0.573952 O\n0.004026 0.739404 0.378663 O\n0.260596 0.264622 0.378663 O\n0.735378 0.995974 0.378663 O\n0.995974 0.260596 0.878663 O\n0.739404 0.735378 0.878663 O\n0.264622 0.004026 0.878663 O\n0.759048 0.512210 0.272638 O\n0.487790 0.246838 0.272638 O\n0.753162 0.240952 0.272638 O\n0.240952 0.487790 0.772638 O\n0.512210 0.753162 0.772638 O\n0.246838 0.759048 0.772638 O\n0.834452 0.487807 0.611493 O\n0.512193 0.346644 0.611493 O\n0.653356 0.165548 0.611493 O\n0.165548 0.512193 0.111493 O\n0.487807 0.653356 0.111493 O\n0.346644 0.834452 0.111493 O\n0.569836 0.139472 0.945444 O\n0.860528 0.430364 0.945444 O\n0.569636 0.430164 0.945444 O\n0.430164 0.860528 0.445444 O\n0.139472 0.569636 0.445444 O\n0.430364 0.569836 0.445444 O\n0.000000 0.000000 0.975823 O\n0.000000 0.000000 0.475823 O\n",
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"formula_full": "Mg4 Be6 P6 H26 O38",
"formula_reduced": "Mg2Be3P3H13O19",
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"spacegroup": 173
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{
"id": "mp-23234",
"created_at": "2022-09-04T14:45:30.263879Z",
"structure_string": "Tm1 Bi1\n1.0\n0.000000 3.134187 3.134187\n3.134187 0.000000 3.134187\n3.134187 3.134187 0.000000\nTm Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Bi\n",
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"density": 10.191499064088207,
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"formula_full": "Tm1 Bi1",
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"energy": -9.9120668,
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{
"id": "mp-27863",
"created_at": "2022-09-04T14:45:26.052270Z",
"structure_string": "Al2 Cl2 O2\n1.0\n3.169900 0.000000 0.000000\n0.000000 3.660756 0.000000\n0.000000 0.000000 8.495486\nAl Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.902064 Al\n0.000000 0.500000 0.097936 Al\n0.000000 0.000000 0.703682 Cl\n0.500000 0.500000 0.296318 Cl\n0.500000 0.500000 0.954319 O\n0.000000 0.000000 0.045681 O\n",
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"density_atomic": 0.06086206410310281,
"volume": 98.58357728117397,
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"formula_full": "Al2 Cl2 O2",
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{
"id": "mp-752822",
"created_at": "2022-09-04T14:45:36.696444Z",
"structure_string": "Rb2 Cr2 H8 C8 O20\n1.0\n-6.844417 -0.000144 -0.044209\n-0.000158 -7.310199 -0.000121\n3.042447 -3.654865 10.333080\nRb Cr H C O\n2 2 8 8 20\ndirect\n0.750025 0.749987 0.500011 Rb\n0.250035 0.249999 0.499983 Rb\n0.499938 0.500055 0.999982 Cr\n0.999859 0.999989 0.999989 Cr\n0.706565 0.061969 0.101670 H\n0.206533 0.561869 0.101690 H\n0.706578 0.836386 0.101653 H\n0.206554 0.336457 0.101686 H\n0.793453 0.438138 0.898333 H\n0.293390 0.938029 0.898374 H\n0.793468 0.663501 0.898348 H\n0.293411 0.163572 0.898389 H\n0.248485 0.730151 0.752751 C\n0.748496 0.230222 0.752747 C\n0.248455 0.517098 0.752769 C\n0.748468 0.017023 0.752769 C\n0.251564 0.982986 0.247226 C\n0.751599 0.482901 0.247225 C\n0.251523 0.769788 0.247233 C\n0.751552 0.269855 0.247233 C\n0.746612 0.968909 0.062205 O\n0.246897 0.468858 0.062290 O\n0.753051 0.531124 0.937726 O\n0.253278 0.031083 0.937819 O\n0.853716 0.135678 0.341225 O\n0.353845 0.635768 0.341334 O\n0.853747 0.523177 0.341198 O\n0.353868 0.022959 0.341307 O\n0.646233 0.977009 0.658702 O\n0.146326 0.476810 0.658786 O\n0.646225 0.364220 0.658637 O\n0.146317 0.864350 0.658722 O\n0.637723 0.252054 0.138324 O\n0.137810 0.751170 0.138612 O\n0.637752 0.609625 0.138323 O\n0.137811 0.110229 0.138604 O\n0.862173 0.889776 0.861412 O\n0.362259 0.390401 0.861681 O\n0.862164 0.248838 0.861382 O\n0.362245 0.747985 0.861650 O\n",
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{
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"structure_string": "Ho6 Ge6 Ru4\n1.0\n2.131319 -5.409530 0.000000\n2.131319 5.409530 0.000000\n0.000000 0.000000 13.920646\nHo Ge Ru\n6 6 4\ndirect\n0.853420 0.146580 0.250000 Ho\n0.146580 0.853420 0.750000 Ho\n0.421798 0.578202 0.886877 Ho\n0.578202 0.421798 0.113123 Ho\n0.578202 0.421798 0.386877 Ho\n0.421798 0.578202 0.613123 Ho\n0.163933 0.836067 0.250000 Ge\n0.836067 0.163933 0.750000 Ge\n0.115674 0.884326 0.540562 Ge\n0.884326 0.115674 0.459438 Ge\n0.884326 0.115674 0.040562 Ge\n0.115674 0.884326 0.959438 Ge\n0.713332 0.286668 0.582671 Ru\n0.286668 0.713332 0.417329 Ru\n0.286668 0.713332 0.082671 Ru\n0.713332 0.286668 0.917329 Ru\n",
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{
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"structure_string": "Ac2 Br2 O2\n1.0\n4.310625 0.000000 0.000000\n0.000000 4.310625 0.000000\n0.000000 0.000000 7.697091\nAc Br O\n2 2 2\ndirect\n0.000000 0.500000 0.837088 Ac\n0.500000 0.000000 0.162912 Ac\n0.500000 0.000000 0.636554 Br\n0.000000 0.500000 0.363446 Br\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1104591",
"created_at": "2022-09-04T14:45:26.071100Z",
"structure_string": "Hg5 Cl4 O4\n1.0\n-6.191338 0.000000 0.000000\n2.423604 6.477371 0.000000\n-0.015316 -0.073813 -7.914289\nHg Cl O\n5 4 4\ndirect\n0.243547 0.808638 0.328787 Hg\n0.756453 0.191362 0.671213 Hg\n0.217610 0.305333 0.337986 Hg\n0.782390 0.694667 0.662014 Hg\n0.000000 0.000000 0.000000 Hg\n0.262393 0.062853 0.642976 Cl\n0.737607 0.937147 0.357024 Cl\n0.780049 0.464966 0.993738 Cl\n0.219951 0.535034 0.006262 Cl\n0.258281 0.069548 0.181445 O\n0.741719 0.930452 0.818555 O\n0.802287 0.449657 0.522241 O\n0.197713 0.550343 0.477759 O\n",
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{
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"structure_string": "Fe4 Te2 O12\n1.0\n4.671304 0.000000 0.000001\n0.000000 4.671303 0.000000\n0.000001 0.000001 9.217036\nFe Te O\n4 2 12\ndirect\n0.499999 0.499999 0.165080 Fe\n0.999999 0.000000 0.665081 Fe\n0.000000 0.000000 0.334919 Fe\n0.499999 0.500000 0.834918 Fe\n0.000000 0.000000 0.000002 Te\n0.500000 0.500000 0.500003 Te\n0.297663 0.297663 0.999999 O\n0.202337 0.797664 0.499999 O\n0.797664 0.202337 0.499999 O\n0.702337 0.702336 0.999999 O\n0.308113 0.308113 0.338670 O\n0.191887 0.808113 0.838670 O\n0.808114 0.191887 0.838670 O\n0.808114 0.191887 0.161330 O\n0.191887 0.808114 0.161330 O\n0.691887 0.691887 0.338670 O\n0.308114 0.308114 0.661330 O\n0.691887 0.691886 0.661331 O\n",
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{
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"structure_string": "Dy6 Al4 Ni12 H18\n1.0\n-4.580748 4.580748 4.580748\n4.580748 -4.580748 4.580748\n4.580748 4.580748 -4.580748\nDy Al Ni H\n6 4 12 18\ndirect\n0.730255 0.730255 0.000000 Dy\n0.269745 0.000000 0.269745 Dy\n0.000000 0.269745 0.269745 Dy\n0.269745 0.269745 0.000000 Dy\n0.730255 0.000000 0.730255 Dy\n0.000000 0.730255 0.730255 Dy\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.337906 0.337906 0.675811 Ni\n0.662094 0.000000 0.337906 Ni\n0.000000 0.662094 0.337906 Ni\n0.662094 0.337906 0.000000 Ni\n0.337906 0.675811 0.337906 Ni\n0.000000 0.337906 0.662094 Ni\n0.337906 0.662094 0.000000 Ni\n0.337906 0.000000 0.662094 Ni\n0.675811 0.337906 0.337906 Ni\n0.662094 0.662094 0.324189 Ni\n0.662094 0.324189 0.662094 Ni\n0.324189 0.662094 0.662094 Ni\n0.000000 0.000000 0.736195 H\n0.000000 0.736195 0.000000 H\n0.736195 0.000000 0.000000 H\n0.263805 0.263805 0.263805 H\n0.000000 0.000000 0.263805 H\n0.000000 0.263805 0.000000 H\n0.263805 0.000000 0.000000 H\n0.736195 0.736195 0.736195 H\n0.500000 0.750000 0.250000 H\n0.250000 0.750000 0.500000 H\n0.250000 0.500000 0.750000 H\n0.500000 0.250000 0.750000 H\n0.750000 0.500000 0.250000 H\n0.750000 0.250000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.000000 0.000000 0.000000 H\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Al",
"Ni",
"H"
],
"chemical_system": "Al-Dy-H-Ni",
"density": 7.797419620537966,
"density_atomic": 0.10403771329779604,
"volume": 384.4759629184138,
"volume_molar": 5.78842091882807,
"formula_full": "Dy6 Al4 Ni12 H18",
"formula_reduced": "Dy3Al2(Ni2H3)3",
"formula_anonymous": "A2B3C6D9",
"energy": -191.92142107,
"energy_per_atom": -4.798035526750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.69942107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016621,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.646000Z",
"spacegroup": 229
},
{
"id": "mp-1190316",
"created_at": "2022-09-04T14:45:37.373866Z",
"structure_string": "Yb1 Fe4 Cu3 O12\n1.0\n-3.710633 3.710633 3.710633\n3.710633 -3.710633 3.710633\n3.710633 3.710633 -3.710633\nYb Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.310774 0.143083 0.832310 O\n0.689226 0.856917 0.167690 O\n0.689226 0.521536 0.832310 O\n0.310774 0.478464 0.167690 O\n0.143083 0.832310 0.310774 O\n0.856917 0.167690 0.689226 O\n0.521536 0.832310 0.689226 O\n0.478464 0.167690 0.310774 O\n0.832310 0.310774 0.143083 O\n0.167690 0.689226 0.856917 O\n0.832310 0.689226 0.521536 O\n0.167690 0.310774 0.478464 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O-Yb",
"density": 6.330104451001148,
"density_atomic": 0.09786468364477685,
"volume": 204.36381394328885,
"volume_molar": 6.15353826908468,
"formula_full": "Yb1 Fe4 Cu3 O12",
"formula_reduced": "YbFe4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -138.32883484,
"energy_per_atom": -6.916441742000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.06083483999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0004045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.320000Z",
"spacegroup": 204
}
]
}