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{
"id": "mp-985610",
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"structure_string": "Na2 Ag2 C4 O8\n1.0\n3.552079 0.000000 0.000000\n0.151761 5.311239 0.000000\n1.031761 0.287790 11.026880\nNa Ag C O\n2 2 4 8\ndirect\n0.282059 0.436972 0.144024 Na\n0.717941 0.563028 0.855976 Na\n0.659562 0.930581 0.337168 Ag\n0.340438 0.069419 0.662832 Ag\n0.107104 0.439925 0.442164 C\n0.892896 0.560075 0.557836 C\n0.882237 0.953056 0.059703 C\n0.117763 0.046944 0.940297 C\n0.169686 0.888398 0.855772 O\n0.830314 0.111602 0.144228 O\n0.236022 0.269392 0.936777 O\n0.763978 0.730608 0.063223 O\n0.910335 0.445273 0.659432 O\n0.089665 0.554727 0.340568 O\n0.713268 0.766023 0.541531 O\n0.286732 0.233977 0.458469 O\n",
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{
"id": "mp-985608",
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"structure_string": "Nd4 O10\n1.0\n2.825632 6.425172 0.000000\n-2.825632 6.425172 0.000000\n0.000000 2.407186 5.554179\nNd O\n4 10\ndirect\n0.680913 0.100408 0.057255 Nd\n0.899592 0.319087 0.442745 Nd\n0.319087 0.899592 0.942745 Nd\n0.100408 0.680913 0.557255 Nd\n0.384006 0.992558 0.274905 O\n0.007442 0.615994 0.225095 O\n0.615994 0.007442 0.725095 O\n0.992558 0.384006 0.774905 O\n0.944818 0.055182 0.250000 O\n0.055182 0.944818 0.750000 O\n0.476236 0.720208 0.320254 O\n0.279792 0.523764 0.179746 O\n0.523764 0.279792 0.679746 O\n0.720208 0.476236 0.820254 O\n",
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{
"id": "mp-985605",
"created_at": "2022-09-04T14:46:36.472400Z",
"structure_string": "Cs3 Ni1\n1.0\n-3.218144 3.218144 6.056173\n3.218144 -3.218144 6.056173\n3.218144 3.218144 -6.056173\nCs Ni\n3 1\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Ni\n",
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"spacegroup": 139
},
{
"id": "mp-9856",
"created_at": "2022-09-04T14:46:22.534684Z",
"structure_string": "Cs4 Zr2 Se6\n1.0\n4.816791 -6.729823 0.000000\n4.816791 6.729823 0.000000\n0.000000 0.000000 7.220510\nCs Zr Se\n4 2 6\ndirect\n0.506534 0.818757 0.250000 Cs\n0.493466 0.181243 0.750000 Cs\n0.181243 0.493466 0.750000 Cs\n0.818757 0.506534 0.250000 Cs\n0.081828 0.081828 0.250000 Zr\n0.918172 0.918172 0.750000 Zr\n0.658489 0.658489 0.750000 Se\n0.341511 0.341511 0.250000 Se\n0.864680 0.135320 0.500000 Se\n0.864680 0.135320 0.000000 Se\n0.135320 0.864680 0.500000 Se\n0.135320 0.864680 0.000000 Se\n",
"nsites": 12,
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"spacegroup": 63
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{
"id": "mp-985595",
"created_at": "2022-09-04T14:41:09.664056Z",
"structure_string": "Zn24 H4 O24\n1.0\n6.658658 0.000262 0.002418\n0.000227 5.770604 0.003708\n0.014777 0.026128 41.603443\nZn H O\n24 4 24\ndirect\n0.001482 0.333071 0.142634 Zn\n0.501501 0.333026 0.142628 Zn\n0.251480 0.833297 0.142432 Zn\n0.751462 0.833308 0.142429 Zn\n0.251358 0.166544 0.206566 Zn\n0.751502 0.166531 0.206566 Zn\n0.001473 0.666629 0.206534 Zn\n0.501482 0.666764 0.206565 Zn\n0.001386 0.333142 0.269879 Zn\n0.501372 0.332523 0.269661 Zn\n0.250858 0.833266 0.269608 Zn\n0.751819 0.833273 0.269610 Zn\n0.250848 0.163824 0.332689 Zn\n0.750181 0.163808 0.332691 Zn\n0.000524 0.665109 0.332779 Zn\n0.500536 0.664934 0.331810 Zn\n0.000143 0.330288 0.394229 Zn\n0.500143 0.338134 0.394949 Zn\n0.253805 0.828834 0.395427 Zn\n0.746538 0.828796 0.395434 Zn\n0.254298 0.163468 0.452465 Zn\n0.745767 0.163471 0.452471 Zn\n0.000065 0.663746 0.452905 Zn\n0.500010 0.666612 0.462168 Zn\n0.251428 0.169006 0.099626 H\n0.751703 0.169004 0.099618 H\n0.001572 0.664338 0.099614 H\n0.501537 0.664369 0.099610 H\n0.251549 0.167338 0.123371 O\n0.751646 0.167333 0.123368 O\n0.001564 0.665921 0.123357 O\n0.501556 0.665924 0.123355 O\n0.001524 0.333529 0.189570 O\n0.501532 0.333536 0.189580 O\n0.251553 0.833618 0.189436 O\n0.751567 0.833620 0.189433 O\n0.251152 0.166594 0.254432 O\n0.751810 0.166589 0.254432 O\n0.501447 0.666370 0.254471 O\n0.001441 0.665868 0.254393 O\n0.000590 0.331620 0.318667 O\n0.500601 0.330352 0.318322 O\n0.249603 0.831846 0.318231 O\n0.751608 0.831847 0.318231 O\n0.251556 0.163917 0.382301 O\n0.748872 0.163898 0.382305 O\n0.000238 0.665500 0.382397 O\n0.500244 0.666299 0.380778 O\n0.000050 0.328042 0.446073 O\n0.500051 0.341144 0.446033 O\n0.253409 0.828048 0.446588 O\n0.746733 0.828045 0.446595 O\n",
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"elements": [
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"density": 2.03370426119765,
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"volume": 1598.5897468977082,
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"formula_full": "Zn24 H4 O24",
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"energy": -244.64059522,
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{
"id": "mp-985594",
"created_at": "2022-09-04T14:46:04.692658Z",
"structure_string": "Na2 Ag2 C4 O8\n1.0\n5.316125 0.000000 0.000000\n0.000000 3.555514 0.000000\n0.000000 1.192261 11.031423\nNa Ag C O\n2 2 4 8\ndirect\n0.810203 0.686940 0.854395 Na\n0.189797 0.686940 0.354395 Na\n0.676714 0.297744 0.157142 Ag\n0.323286 0.297744 0.657142 Ag\n0.710725 0.114022 0.438717 C\n0.289275 0.114022 0.938717 C\n0.816944 0.895157 0.558813 C\n0.183056 0.895157 0.058813 C\n0.976053 0.725192 0.048337 O\n0.023947 0.725192 0.548337 O\n0.513916 0.230414 0.937956 O\n0.486084 0.230414 0.437956 O\n0.310115 0.898767 0.155639 O\n0.689885 0.898767 0.655639 O\n0.137694 0.151714 0.848991 O\n0.862306 0.151714 0.348991 O\n",
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"elements": [
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],
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"density": 3.48618190686457,
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"volume": 208.51106911706393,
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"formula_full": "Na2 Ag2 C4 O8",
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"energy": -108.38365002,
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"spacegroup": 7
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{
"id": "mp-985593",
"created_at": "2022-09-04T14:42:12.566730Z",
"structure_string": "Na2 Ag2 C4 O8\n1.0\n5.172391 0.000000 0.000000\n0.000000 3.633775 0.000000\n0.000000 0.582484 10.907747\nNa Ag C O\n2 2 4 8\ndirect\n0.431716 0.304398 0.899064 Na\n0.931716 0.695602 0.100936 Na\n0.551094 0.603591 0.580329 Ag\n0.051094 0.396409 0.419671 Ag\n0.553845 0.929846 0.305731 C\n0.053845 0.070154 0.694269 C\n0.452010 0.140845 0.185967 C\n0.952010 0.859155 0.814033 C\n0.104311 0.842254 0.905537 O\n0.604311 0.157746 0.094463 O\n0.921892 0.043890 0.596426 O\n0.421892 0.956110 0.403574 O\n0.258878 0.255495 0.704578 O\n0.758878 0.744505 0.295422 O\n0.726253 0.726821 0.811048 O\n0.226253 0.273179 0.188952 O\n",
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{
"id": "mp-985592",
"created_at": "2022-09-04T14:41:29.422565Z",
"structure_string": "Li6 P1 S5 Cl1\n1.0\n0.000000 5.139749 5.139749\n5.139749 0.000000 5.139749\n5.139749 5.139749 0.000000\nLi P S Cl\n6 1 5 1\ndirect\n0.523113 0.976887 0.523113 Li\n0.976887 0.523113 0.976887 Li\n0.523113 0.523113 0.976887 Li\n0.976887 0.976887 0.523113 Li\n0.976887 0.523113 0.523113 Li\n0.523113 0.976887 0.976887 Li\n0.500000 0.500000 0.500000 P\n0.384478 0.846567 0.384478 S\n0.846567 0.384478 0.384478 S\n0.384478 0.384478 0.384478 S\n0.384478 0.384478 0.846567 S\n0.750000 0.750000 0.750000 S\n0.000000 0.000000 0.000000 Cl\n",
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"formula_full": "Li6 P1 S5 Cl1",
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{
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"structure_string": "Li6 P1 S5 Br1\n1.0\n0.000000 5.152610 5.152610\n5.152610 0.000000 5.152610\n5.152610 5.152610 0.000000\nLi P S Br\n6 1 5 1\ndirect\n0.523239 0.976761 0.523239 Li\n0.976761 0.523239 0.976761 Li\n0.523239 0.523239 0.976761 Li\n0.976761 0.976761 0.523239 Li\n0.976761 0.523239 0.523239 Li\n0.523239 0.976761 0.976761 Li\n0.500000 0.500000 0.500000 P\n0.384847 0.845459 0.384847 S\n0.845459 0.384847 0.384847 S\n0.384847 0.384847 0.384847 S\n0.384847 0.384847 0.845459 S\n0.750000 0.750000 0.750000 S\n0.000000 0.000000 0.000000 Br\n",
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"elements": [
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{
"id": "mp-985590",
"created_at": "2022-09-04T14:41:25.965693Z",
"structure_string": "Si8 O16\n1.0\n5.040532 0.000000 0.000000\n0.000000 8.802380 0.000000\n0.000000 0.000000 8.820394\nSi O\n8 16\ndirect\n0.936094 0.180523 0.174817 Si\n0.063906 0.180523 0.825183 Si\n0.436094 0.319477 0.325183 Si\n0.936094 0.819477 0.174817 Si\n0.063906 0.819477 0.825183 Si\n0.436094 0.680523 0.325183 Si\n0.563906 0.319477 0.674817 Si\n0.563906 0.680523 0.674817 Si\n0.016390 0.000000 0.798297 O\n0.500000 0.274782 0.500000 O\n0.516390 0.500000 0.701703 O\n0.983610 0.000000 0.201703 O\n0.129147 0.723876 0.287759 O\n0.870853 0.723876 0.712241 O\n0.000000 0.774782 0.000000 O\n0.629147 0.223876 0.212241 O\n0.370853 0.223876 0.787759 O\n0.500000 0.725218 0.500000 O\n0.370853 0.776124 0.787759 O\n0.129147 0.276124 0.287759 O\n0.629147 0.776124 0.212241 O\n0.483610 0.500000 0.298297 O\n0.000000 0.225218 0.000000 O\n0.870853 0.276124 0.712241 O\n",
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{
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"structure_string": "Fe1 Cl1\n1.0\n3.102240 0.000000 0.000000\n0.000000 3.102240 0.000000\n0.000000 0.000000 3.102240\nFe Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cl\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.55945905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0147847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.624000Z",
"spacegroup": 221
},
{
"id": "mp-985587",
"created_at": "2022-09-04T14:39:14.924137Z",
"structure_string": "Al6 O9\n1.0\n2.494138 -4.319974 0.000000\n2.494138 4.319974 0.000000\n0.000000 0.000000 14.533651\nAl O\n6 9\ndirect\n0.666667 0.333333 0.119341 Al\n0.000000 0.000000 0.092630 Al\n0.333333 0.666667 0.082240 Al\n0.666667 0.333333 0.917760 Al\n0.000000 0.000000 0.907370 Al\n0.333333 0.666667 0.880659 Al\n0.013288 0.674900 0.143958 O\n0.325100 0.338388 0.143958 O\n0.661612 0.986712 0.143958 O\n0.324923 0.000000 0.000000 O\n0.000000 0.324923 0.000000 O\n0.675077 0.675077 0.000000 O\n0.338388 0.325100 0.856042 O\n0.674900 0.013288 0.856042 O\n0.986712 0.661612 0.856042 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.6218074239148406,
"density_atomic": 0.04789442062718366,
"volume": 313.18888095049596,
"volume_molar": 12.573783503671795,
"formula_full": "Al6 O9",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -115.25249566,
"energy_per_atom": -7.683499710666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.06949566,
"band_gap": 4.8041,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.911000Z",
"spacegroup": 150
}
]
}