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{
"id": "mp-1094314",
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{
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},
{
"id": "mp-1094372",
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"elements": [
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},
{
"id": "mp-1094360",
"created_at": "2022-09-04T14:46:11.119334Z",
"structure_string": "Sr5 Mg1\n1.0\n7.125444 -3.547045 0.000000\n7.125444 3.547045 0.000000\n5.359725 0.000000 5.884456\nSr Mg\n5 1\ndirect\n0.000000 0.662068 0.337932 Sr\n0.833746 0.833746 0.833746 Sr\n0.662068 0.337932 0.000000 Sr\n0.337932 0.000000 0.662068 Sr\n0.166254 0.166254 0.166254 Sr\n0.500000 0.500000 0.500000 Mg\n",
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"elements": [
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"formula_full": "Sr5 Mg1",
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"spacegroup": 155
},
{
"id": "mp-1197892",
"created_at": "2022-09-04T14:41:07.789155Z",
"structure_string": "Sr5 Mg19 Ge12\n1.0\n7.348610 -12.728166 0.000000\n7.348610 12.728166 0.000000\n0.000000 0.000000 4.431659\nSr Mg Ge\n5 19 12\ndirect\n0.182270 0.182270 0.500000 Sr\n0.817730 0.000000 0.500000 Sr\n0.000000 0.817730 0.500000 Sr\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.000000 Sr\n0.558841 0.558841 0.000000 Mg\n0.441159 0.000000 0.000000 Mg\n0.000000 0.441159 0.000000 Mg\n0.719629 0.719629 0.500000 Mg\n0.280371 0.000000 0.500000 Mg\n0.000000 0.280371 0.500000 Mg\n0.176656 0.373851 0.000000 Mg\n0.626149 0.802805 0.000000 Mg\n0.197195 0.823344 0.000000 Mg\n0.802805 0.626149 0.000000 Mg\n0.823344 0.197195 0.000000 Mg\n0.373851 0.176656 0.000000 Mg\n0.358328 0.482426 0.500000 Mg\n0.517574 0.875902 0.500000 Mg\n0.124098 0.641672 0.500000 Mg\n0.875902 0.517574 0.500000 Mg\n0.641672 0.124098 0.500000 Mg\n0.482426 0.358328 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.825487 0.825487 0.000000 Ge\n0.174513 0.000000 0.000000 Ge\n0.000000 0.174513 0.000000 Ge\n0.167739 0.481320 0.500000 Ge\n0.518680 0.686420 0.500000 Ge\n0.313580 0.832261 0.500000 Ge\n0.686420 0.518680 0.500000 Ge\n0.832261 0.313580 0.500000 Ge\n0.481320 0.167739 0.500000 Ge\n0.365116 0.365116 0.000000 Ge\n0.634884 0.000000 0.000000 Ge\n0.000000 0.634884 0.000000 Ge\n",
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"elements": [
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"density": 3.5484711530442334,
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"volume": 829.0244925305792,
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"formula_full": "Sr5 Mg19 Ge12",
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"formula_anonymous": "A5B12C19",
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"updated_at": "2021-11-28T01:35:10.733000Z",
"spacegroup": 189
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{
"id": "mp-1218639",
"created_at": "2022-09-04T14:42:47.774442Z",
"structure_string": "Sr5 Mn4 C1 O13\n1.0\n3.824361 0.000000 0.000000\n0.000000 8.940625 0.000000\n0.000000 0.018584 8.967818\nSr Mn C O\n5 4 1 13\ndirect\n0.000000 0.997843 0.000156 Sr\n0.000000 0.175242 0.394872 Sr\n0.000000 0.823071 0.614769 Sr\n0.000000 0.396776 0.821373 Sr\n0.000000 0.613013 0.177971 Sr\n0.500000 0.302172 0.101279 Mn\n0.500000 0.702456 0.904040 Mn\n0.500000 0.101829 0.702087 Mn\n0.500000 0.900841 0.302682 Mn\n0.500000 0.507611 0.512117 C\n0.500000 0.112699 0.201884 O\n0.500000 0.893029 0.804025 O\n0.500000 0.206683 0.889305 O\n0.500000 0.803666 0.112270 O\n0.000000 0.327842 0.145161 O\n0.000000 0.684199 0.876127 O\n0.000000 0.133425 0.681372 O\n0.000000 0.866273 0.325673 O\n0.500000 0.499628 0.998603 O\n0.500000 0.997132 0.503679 O\n0.500000 0.585697 0.635942 O\n0.500000 0.362130 0.519994 O\n0.500000 0.576744 0.384617 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 4.753991251481509,
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"formula_full": "Sr5 Mn4 C1 O13",
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{
"id": "mp-603888",
"created_at": "2022-09-04T14:46:41.309227Z",
"structure_string": "Sr5 Mn5 O13\n1.0\n3.869698 -0.000017 0.000095\n-0.000039 8.780704 -0.000352\n0.000215 -0.000331 8.780532\nSr Mn O\n5 5 13\ndirect\n0.499999 0.282070 0.112197 Sr\n0.500041 0.887733 0.282095 Sr\n0.500053 0.112161 0.718037 Sr\n0.500019 0.718018 0.887766 Sr\n0.499951 0.500022 0.500006 Sr\n0.999945 0.198360 0.399742 Mn\n0.999984 0.801703 0.600374 Mn\n0.000009 0.600293 0.198328 Mn\n0.999993 0.399671 0.801705 Mn\n0.000007 0.999997 0.999884 Mn\n0.999998 0.712407 0.401657 O\n0.000035 0.787891 0.072970 O\n0.499887 0.837135 0.584449 O\n0.000021 0.072905 0.212199 O\n0.999996 0.598382 0.712408 O\n0.000011 0.287628 0.598419 O\n0.000015 0.212114 0.927165 O\n0.500009 0.162988 0.415468 O\n0.499877 0.415518 0.836977 O\n0.499996 0.584496 0.162834 O\n0.000029 0.927103 0.787974 O\n0.500135 0.999786 0.999718 O\n0.999991 0.401618 0.287628 O\n",
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{
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"structure_string": "Sr5 Nb4 O15\n1.0\n2.867996 4.978902 0.000000\n-2.867996 4.978902 0.000000\n0.000000 0.153477 11.670687\nSr Nb O\n5 4 15\ndirect\n0.333074 0.333074 0.219690 Sr\n0.666926 0.666926 0.780310 Sr\n0.330114 0.330114 0.561175 Sr\n0.669886 0.669886 0.438825 Sr\n0.000000 0.000000 0.000000 Sr\n0.002402 0.002402 0.679587 Nb\n0.997598 0.997598 0.320413 Nb\n0.335320 0.335320 0.894274 Nb\n0.664680 0.664680 0.105726 Nb\n0.657877 0.163843 0.392784 O\n0.676008 0.170317 0.807524 O\n0.836157 0.342123 0.607216 O\n0.166108 0.166108 0.390456 O\n0.170317 0.676008 0.807524 O\n0.342123 0.836157 0.607216 O\n0.000000 0.500000 0.000000 O\n0.833892 0.833892 0.609544 O\n0.828276 0.828276 0.196584 O\n0.500000 0.000000 0.000000 O\n0.829683 0.323992 0.192476 O\n0.171724 0.171724 0.803416 O\n0.323992 0.829683 0.192476 O\n0.163843 0.657877 0.392784 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-694919",
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"structure_string": "Sr5 Nd5 Cu1 Ni4 O20\n1.0\n3.841363 0.000000 0.000000\n1.881877 6.581784 0.000000\n1.788947 1.465559 18.703779\nSr Nd Cu Ni O\n5 5 1 4 20\ndirect\n0.349016 0.756795 0.527865 Sr\n0.372389 0.544699 0.721788 Sr\n0.395860 0.324878 0.911307 Sr\n0.579859 0.651530 0.083810 Sr\n0.622883 0.453209 0.276114 Sr\n0.330938 0.151964 0.141076 Nd\n0.345701 0.951135 0.333645 Nd\n0.628115 0.259990 0.469312 Nd\n0.674611 0.830557 0.859102 Nd\n0.640302 0.052969 0.663462 Nd\n0.988983 0.996008 0.001879 Cu\n0.979911 0.800826 0.203720 Ni\n0.985191 0.607975 0.401476 Ni\n0.993098 0.405274 0.597329 Ni\n0.019630 0.184439 0.796021 Ni\n0.952056 0.954783 0.101812 O\n0.973932 0.721032 0.305891 O\n0.992874 0.499645 0.497771 O\n0.021824 0.267583 0.692210 O\n0.032674 0.047983 0.901498 O\n0.170888 0.444920 0.029263 O\n0.819214 0.110700 0.231999 O\n0.813455 0.930253 0.425923 O\n0.821705 0.716167 0.633614 O\n0.848915 0.493192 0.829454 O\n0.483987 0.001759 0.005309 O\n0.470369 0.820287 0.205459 O\n0.485718 0.607220 0.401305 O\n0.502457 0.387941 0.594323 O\n0.532353 0.162857 0.790613 O\n0.151701 0.487608 0.176432 O\n0.159449 0.283513 0.375106 O\n0.150710 0.103842 0.562792 O\n0.188076 0.869879 0.775870 O\n0.021158 0.616587 0.975450 O\n",
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"formula_full": "Sr5 Nd5 Cu1 Ni4 O20",
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{
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"structure_string": "Sr5 Ni2 Bi1 O10\n1.0\n-2.672377 2.672377 9.062934\n2.672377 -2.672377 9.062934\n2.672377 2.672377 -9.062934\nSr Ni Bi O\n5 2 1 10\ndirect\n0.000000 0.000000 0.000000 Sr\n0.349465 0.849465 0.500000 Sr\n0.849465 0.349465 0.500000 Sr\n0.650535 0.150535 0.500000 Sr\n0.150535 0.650535 0.500000 Sr\n0.243792 0.243792 0.000000 Ni\n0.756208 0.756208 0.000000 Ni\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.867397 0.867397 0.000000 O\n0.132603 0.132603 0.000000 O\n0.378541 0.378541 0.000000 O\n0.621459 0.621459 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:40:26.859793Z",
"structure_string": "Sr5 Re12 O36\n1.0\n8.043670 0.000000 0.000000\n-2.716819 7.643220 0.000000\n-0.011769 -0.013395 13.145248\nSr Re O\n5 12 36\ndirect\n0.183621 0.187752 0.184533 Sr\n0.001335 0.636866 0.000164 Sr\n0.498757 0.860780 0.499779 Sr\n0.854430 0.498162 0.500283 Sr\n0.187128 0.187596 0.815528 Sr\n0.179869 0.816446 0.316359 Re\n0.329922 0.688703 0.181359 Re\n0.567274 0.425238 0.068809 Re\n0.067621 0.934516 0.569152 Re\n0.390588 0.886050 0.755030 Re\n0.114059 0.616356 0.746556 Re\n0.616948 0.112811 0.251877 Re\n0.887632 0.388699 0.250525 Re\n0.434651 0.569053 0.931156 Re\n0.937039 0.066293 0.431533 Re\n0.817242 0.181806 0.681622 Re\n0.684076 0.321184 0.816888 Re\n0.166477 0.834755 0.164031 O\n0.034299 0.968132 0.323171 O\n0.325365 0.671541 0.032611 O\n0.525616 0.888870 0.181929 O\n0.114268 0.477162 0.176710 O\n0.666689 0.657674 0.999472 O\n0.328653 0.328388 0.998673 O\n0.460135 0.525936 0.170445 O\n0.170668 0.818861 0.467618 O\n0.337311 0.675972 0.333718 O\n0.710795 0.004718 0.355081 O\n0.996620 0.287677 0.352163 O\n0.788261 0.491392 0.146198 O\n0.503693 0.212212 0.148526 O\n0.972247 0.613107 0.322254 O\n0.829451 0.829772 0.499768 O\n0.164363 0.161877 0.499992 O\n0.612259 0.974902 0.678642 O\n0.838946 0.168702 0.170953 O\n0.384307 0.026348 0.319902 O\n0.673107 0.332219 0.336138 O\n0.333258 0.674173 0.665488 O\n0.028478 0.386175 0.678834 O\n0.163636 0.832898 0.835882 O\n0.207651 0.504542 0.856215 O\n0.489667 0.782860 0.853422 O\n0.003424 0.709254 0.644592 O\n0.285578 0.991717 0.649840 O\n0.675691 0.339168 0.665228 O\n0.524668 0.459223 0.827390 O\n0.817912 0.170224 0.530586 O\n0.888891 0.528573 0.821623 O\n0.472695 0.116413 0.820536 O\n0.677200 0.334645 0.966004 O\n0.968257 0.034877 0.674493 O\n0.840118 0.173159 0.830722 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-Re-Sr",
"density": 6.674840948207059,
"density_atomic": 0.06558076529464588,
"volume": 808.1637925674986,
"volume_molar": 9.18278512448475,
"formula_full": "Sr5 Re12 O36",
"formula_reduced": "Sr5(ReO3)12",
"formula_anonymous": "A5B12C36",
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"energy_uncorrected": -433.29472335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1821999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.455000Z",
"spacegroup": 1
},
{
"id": "mp-769297",
"created_at": "2022-09-04T14:46:57.116550Z",
"structure_string": "Sr5 Ta4 O15\n1.0\n2.857688 -4.949660 0.000000\n2.857688 4.949660 0.000000\n0.000000 0.000000 11.713175\nSr Ta O\n5 4 15\ndirect\n0.333333 0.666667 0.443874 Sr\n0.333333 0.666667 0.778253 Sr\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.221747 Sr\n0.666667 0.333333 0.556126 Sr\n0.333333 0.666667 0.103942 Ta\n0.000000 0.000000 0.314874 Ta\n0.000000 0.000000 0.685126 Ta\n0.666667 0.333333 0.896058 Ta\n0.168386 0.831614 0.610512 O\n0.000000 0.500000 0.000000 O\n0.164776 0.835224 0.191349 O\n0.164776 0.329552 0.191349 O\n0.168386 0.336772 0.610512 O\n0.336772 0.168386 0.389488 O\n0.670448 0.835224 0.191349 O\n0.500000 0.500000 0.000000 O\n0.329552 0.164776 0.808651 O\n0.663228 0.831614 0.610512 O\n0.500000 0.000000 0.000000 O\n0.835224 0.670448 0.808651 O\n0.831614 0.663228 0.389488 O\n0.835224 0.164776 0.808651 O\n0.831614 0.168386 0.389488 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Sr-Ta",
"density": 7.025316778446329,
"density_atomic": 0.0724296581508369,
"volume": 331.35597506230516,
"volume_molar": 8.314468014551048,
"formula_full": "Sr5 Ta4 O15",
"formula_reduced": "Sr5Ta4O15",
"formula_anonymous": "A4B5C15",
"energy": -213.21959322,
"energy_per_atom": -8.8841497175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.91459322,
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"updated_at": "2021-11-28T01:37:47.647000Z",
"spacegroup": 164
}
]
}