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{
"id": "mp-560870",
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{
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},
{
"id": "mp-1227946",
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"structure_string": "Ba1 Ga2\n1.0\n-2.236962 -3.874532 0.000018\n-4.473477 -0.000258 0.000009\n0.000010 0.000018 -5.112519\nBa Ga\n1 2\ndirect\n0.000000 0.000000 0.003214 Ba\n0.666598 0.666704 0.512393 Ga\n0.333302 0.333296 0.512393 Ga\n",
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"updated_at": "2021-11-28T01:36:11.278000Z",
"spacegroup": 183
},
{
"id": "mp-850536",
"created_at": "2022-09-04T14:46:14.728401Z",
"structure_string": "Ba2 Ga24 O38\n1.0\n2.944697 -5.100366 0.000000\n2.944697 5.100366 0.000000\n0.000000 0.000000 23.297605\nBa Ga O\n2 24 38\ndirect\n0.333333 0.666667 0.749187 Ba\n0.666667 0.333333 0.249187 Ba\n0.169065 0.830935 0.891916 Ga\n0.167436 0.832564 0.608924 Ga\n0.333333 0.666667 0.310540 Ga\n0.167436 0.334873 0.608924 Ga\n0.333333 0.666667 0.472882 Ga\n0.169065 0.338130 0.891916 Ga\n0.000000 0.000000 0.000335 Ga\n0.000000 0.000000 0.500335 Ga\n0.333333 0.666667 0.027568 Ga\n0.000000 0.000000 0.258950 Ga\n0.333333 0.666667 0.188796 Ga\n0.000000 0.000000 0.758950 Ga\n0.665127 0.832564 0.608924 Ga\n0.661870 0.830935 0.891916 Ga\n0.334873 0.167436 0.108924 Ga\n0.338130 0.169065 0.391916 Ga\n0.666667 0.333333 0.810540 Ga\n0.666667 0.333333 0.972882 Ga\n0.666667 0.333333 0.688796 Ga\n0.666667 0.333333 0.527568 Ga\n0.832564 0.665127 0.108924 Ga\n0.830935 0.661870 0.391916 Ga\n0.832564 0.167436 0.108924 Ga\n0.830935 0.169065 0.391916 Ga\n0.155599 0.844401 0.051725 O\n0.154840 0.845160 0.447540 O\n0.006170 0.503085 0.648608 O\n0.006862 0.503431 0.851606 O\n0.182108 0.817892 0.250781 O\n0.333333 0.666667 0.554827 O\n0.000000 0.000000 0.850321 O\n0.155599 0.311198 0.051725 O\n0.000000 0.000000 0.147640 O\n0.000000 0.000000 0.350321 O\n0.154840 0.309679 0.447540 O\n0.000000 0.000000 0.647640 O\n0.333333 0.666667 0.945222 O\n0.182108 0.364215 0.250781 O\n0.496915 0.993830 0.648608 O\n0.496569 0.993138 0.851606 O\n0.635785 0.817892 0.250781 O\n0.311198 0.155599 0.551725 O\n0.309679 0.154840 0.947540 O\n0.496915 0.503085 0.648608 O\n0.496569 0.503431 0.851606 O\n0.503085 0.496915 0.148608 O\n0.503431 0.496569 0.351606 O\n0.688802 0.844401 0.051725 O\n0.690321 0.845160 0.447540 O\n0.364215 0.182108 0.750781 O\n0.503085 0.006170 0.148608 O\n0.666667 0.333333 0.445222 O\n0.844401 0.688802 0.551725 O\n0.666667 0.333333 0.054827 O\n0.845160 0.690321 0.947540 O\n0.817892 0.635785 0.750781 O\n0.503431 0.006862 0.351606 O\n0.817892 0.182108 0.750781 O\n0.993830 0.496915 0.148608 O\n0.993138 0.496569 0.351606 O\n0.844401 0.155599 0.551725 O\n0.845160 0.154840 0.947540 O\n",
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"elements": [
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"density": 6.064903053600739,
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"volume": 699.8149714286742,
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"formula_full": "Ba2 Ga24 O38",
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"energy": -413.99408427,
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"spacegroup": 186
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{
"id": "mp-19165",
"created_at": "2022-09-04T14:44:19.587862Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.630113 0.000000 0.000000\n0.000000 7.630113 0.000000\n0.000000 0.000000 16.436684\nBa Fe Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.594268 Fe\n0.000000 0.500000 0.905732 Fe\n0.000000 0.500000 0.405732 Fe\n0.500000 0.000000 0.094268 Fe\n0.182362 0.266875 0.655142 Si\n0.817638 0.733125 0.655142 Si\n0.266875 0.182362 0.844858 Si\n0.766875 0.317638 0.655142 Si\n0.233125 0.682362 0.655142 Si\n0.317638 0.766875 0.844858 Si\n0.682362 0.233125 0.844858 Si\n0.733125 0.817638 0.844858 Si\n0.317638 0.233125 0.344858 Si\n0.682362 0.766875 0.344858 Si\n0.233125 0.317638 0.155142 Si\n0.733125 0.182362 0.344858 Si\n0.266875 0.817638 0.344858 Si\n0.182362 0.733125 0.155142 Si\n0.817638 0.266875 0.155142 Si\n0.766875 0.682362 0.155142 Si\n0.272003 0.135664 0.591322 O\n0.727997 0.864336 0.591322 O\n0.135664 0.272003 0.908678 O\n0.635664 0.227997 0.591322 O\n0.364336 0.772003 0.591322 O\n0.227997 0.635664 0.908678 O\n0.772003 0.364336 0.908678 O\n0.864336 0.727997 0.908678 O\n0.227997 0.364336 0.408678 O\n0.772003 0.635664 0.408678 O\n0.364336 0.227997 0.091322 O\n0.864336 0.272003 0.408678 O\n0.135664 0.727997 0.408678 O\n0.272003 0.864336 0.091322 O\n0.727997 0.135664 0.091322 O\n0.253828 0.030425 0.362305 O\n0.635664 0.772003 0.091322 O\n0.753828 0.530425 0.637695 O\n0.469575 0.246172 0.862305 O\n0.969575 0.253828 0.637695 O\n0.030425 0.746172 0.637695 O\n0.253828 0.969575 0.862305 O\n0.746172 0.030425 0.862305 O\n0.530425 0.753828 0.862305 O\n0.720346 0.720346 0.250000 O\n0.779654 0.220346 0.250000 O\n0.220346 0.779654 0.250000 O\n0.279654 0.279654 0.250000 O\n0.779654 0.779654 0.750000 O\n0.720346 0.279654 0.750000 O\n0.279654 0.720346 0.750000 O\n0.220346 0.220346 0.750000 O\n0.969575 0.746172 0.137695 O\n0.753828 0.469575 0.137695 O\n0.246172 0.530425 0.137695 O\n0.469575 0.753828 0.362305 O\n0.530425 0.246172 0.362305 O\n0.030425 0.253828 0.137695 O\n0.746172 0.969575 0.362305 O\n0.246172 0.469575 0.637695 O\n",
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"formula_full": "Ba4 Fe4 Si16 O40",
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"spacegroup": 130
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{
"id": "mp-603241",
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"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n-7.698889 -7.698907 0.000042\n7.698875 -7.698892 -0.000032\n7.698844 0.000001 8.047606\nBa Fe Si O\n4 4 16 40\ndirect\n0.999998 0.250000 0.000004 Ba\n0.499998 0.750000 0.000004 Ba\n0.999999 0.749996 0.000002 Ba\n0.499999 0.249996 0.000002 Ba\n0.159857 0.090141 0.819717 Fe\n0.340145 0.409854 0.180286 Fe\n0.659863 0.590134 0.819731 Fe\n0.840141 0.909862 0.180273 Fe\n0.110774 0.346846 0.306306 Si\n0.610773 0.846846 0.306307 Si\n0.389224 0.153156 0.693691 Si\n0.889224 0.653156 0.693691 Si\n0.695538 0.346845 0.306308 Si\n0.195538 0.846845 0.306308 Si\n0.903155 0.554466 0.306307 Si\n0.403155 0.054467 0.306306 Si\n0.596844 0.945538 0.693691 Si\n0.096845 0.445537 0.693692 Si\n0.596844 0.360774 0.693692 Si\n0.096845 0.860773 0.693693 Si\n0.804465 0.153154 0.693693 Si\n0.304464 0.653154 0.693693 Si\n0.903157 0.139226 0.306309 Si\n0.403156 0.639227 0.306308 Si\n0.000005 0.000002 0.500000 O\n0.500005 0.500002 0.500002 O\n0.750010 0.249997 0.500004 O\n0.250010 0.749997 0.500003 O\n0.500002 0.000002 0.499999 O\n0.000002 0.500004 0.499998 O\n0.250000 0.249998 0.499998 O\n0.750000 0.749998 0.499998 O\n0.520542 0.413916 0.172164 O\n0.020540 0.913917 0.172163 O\n0.163918 0.270539 0.827845 O\n0.663915 0.770541 0.827840 O\n0.336079 0.229465 0.172151 O\n0.836081 0.729463 0.172154 O\n0.163917 0.901621 0.827842 O\n0.663919 0.401621 0.827844 O\n0.336086 0.598375 0.172163 O\n0.836085 0.098375 0.172160 O\n0.151615 0.413924 0.172150 O\n0.651618 0.913922 0.172153 O\n0.348368 0.086085 0.827833 O\n0.848368 0.586084 0.827834 O\n0.979461 0.086074 0.827856 O\n0.479460 0.586075 0.827853 O\n0.763019 0.240400 0.272615 O\n0.263019 0.740400 0.272617 O\n0.736986 0.013014 0.727384 O\n0.236986 0.513015 0.727383 O\n0.009599 0.240401 0.272612 O\n0.509600 0.740401 0.272613 O\n0.736980 0.259601 0.727382 O\n0.236980 0.759601 0.727381 O\n0.009600 0.486984 0.272614 O\n0.509601 0.986983 0.272615 O\n0.763019 0.486984 0.272617 O\n0.263019 0.986983 0.272617 O\n0.490401 0.013021 0.727384 O\n0.990400 0.513022 0.727383 O\n0.490396 0.259603 0.727379 O\n0.990395 0.759603 0.727378 O\n",
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"volume": 954.0145798016545,
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"formula_full": "Ba4 Fe4 Si16 O40",
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"spacegroup": 129
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{
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"structure_string": "Ba2 Fe2 Si8 O20\n1.0\n7.544255 0.000000 0.000000\n0.000000 7.645750 0.000000\n0.000000 0.000000 8.214999\nBa Fe Si O\n2 2 8 20\ndirect\n0.500000 0.500000 0.980766 Ba\n0.000000 0.000000 0.019234 Ba\n0.500000 0.000000 0.192681 Fe\n0.000000 0.500000 0.807319 Fe\n0.259544 0.184347 0.701479 Si\n0.759544 0.315653 0.298521 Si\n0.240456 0.684347 0.298521 Si\n0.740456 0.815653 0.701479 Si\n0.683129 0.223237 0.674610 Si\n0.183129 0.276763 0.325390 Si\n0.816871 0.723237 0.325390 Si\n0.316871 0.776763 0.674610 Si\n0.147071 0.274741 0.844936 O\n0.647071 0.225259 0.155064 O\n0.352929 0.774741 0.155064 O\n0.852929 0.725259 0.844936 O\n0.226442 0.628617 0.783595 O\n0.726442 0.871383 0.216405 O\n0.273558 0.128617 0.216405 O\n0.773558 0.371383 0.783595 O\n0.233559 0.970442 0.719925 O\n0.733559 0.529558 0.280075 O\n0.266441 0.470442 0.280075 O\n0.766441 0.029558 0.719925 O\n0.803585 0.751092 0.521560 O\n0.303585 0.748908 0.478440 O\n0.696415 0.251092 0.478440 O\n0.196415 0.248908 0.521560 O\n0.528442 0.772934 0.725782 O\n0.028442 0.727066 0.274218 O\n0.971558 0.272934 0.274218 O\n0.471558 0.227066 0.725782 O\n",
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"formula_full": "Ba2 Fe2 Si8 O20",
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{
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"created_at": "2022-09-04T14:41:24.838366Z",
"structure_string": "Ba1 Fe2 Se4\n1.0\n-3.976561 3.976561 2.641286\n3.976561 -3.976561 2.641286\n3.976561 3.976561 -2.641286\nBa Fe Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Ba\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.300426 0.119974 0.420400 Se\n0.699574 0.880026 0.579600 Se\n0.880026 0.300426 0.180452 Se\n0.119974 0.699574 0.819548 Se\n",
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