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"results": [
{
"id": "mp-1019516",
"created_at": "2022-09-04T14:39:06.568749Z",
"structure_string": "Ba32 Ga8 N24 O8\n1.0\n7.987433 0.000000 0.000000\n0.000000 8.025366 0.000000\n0.000000 0.000000 25.011590\nBa Ga N O\n32 8 24 8\ndirect\n0.165991 0.857439 0.436821 Ba\n0.834009 0.357439 0.063179 Ba\n0.334009 0.142561 0.936821 Ba\n0.665991 0.642561 0.563179 Ba\n0.834009 0.142561 0.563179 Ba\n0.165991 0.642561 0.936821 Ba\n0.665991 0.857439 0.063179 Ba\n0.334009 0.357439 0.436821 Ba\n0.357449 0.518938 0.061206 Ba\n0.642551 0.018938 0.438794 Ba\n0.142551 0.481062 0.561206 Ba\n0.857449 0.981062 0.938794 Ba\n0.642551 0.481062 0.938794 Ba\n0.357449 0.981062 0.561206 Ba\n0.857449 0.518938 0.438794 Ba\n0.142551 0.018938 0.061206 Ba\n0.263359 0.953141 0.266457 Ba\n0.736641 0.453141 0.233543 Ba\n0.236641 0.046859 0.766457 Ba\n0.763359 0.546859 0.733543 Ba\n0.736641 0.046859 0.733543 Ba\n0.263359 0.546859 0.766457 Ba\n0.763359 0.953141 0.233543 Ba\n0.236641 0.453141 0.266457 Ba\n0.040533 0.691156 0.149727 Ba\n0.959467 0.191156 0.350273 Ba\n0.459467 0.308844 0.649727 Ba\n0.540533 0.808844 0.850273 Ba\n0.959467 0.308844 0.850273 Ba\n0.040533 0.808844 0.649727 Ba\n0.540533 0.691156 0.350273 Ba\n0.459467 0.191156 0.149727 Ba\n0.484376 0.706300 0.171455 Ga\n0.515624 0.206300 0.328545 Ga\n0.015624 0.293700 0.671455 Ga\n0.984376 0.793700 0.828545 Ga\n0.515624 0.293700 0.828545 Ga\n0.484376 0.793700 0.671455 Ga\n0.984376 0.706300 0.328545 Ga\n0.015624 0.206300 0.171455 Ga\n0.138824 0.574450 0.372332 N\n0.861176 0.074450 0.127668 N\n0.361176 0.425550 0.872332 N\n0.638824 0.925550 0.627668 N\n0.861176 0.425550 0.627668 N\n0.138824 0.925550 0.872332 N\n0.638824 0.574450 0.127668 N\n0.361176 0.074450 0.372332 N\n0.348850 0.860983 0.131949 N\n0.651150 0.360983 0.368051 N\n0.151150 0.139017 0.631949 N\n0.848850 0.639017 0.868051 N\n0.651150 0.139017 0.868051 N\n0.348850 0.639017 0.631949 N\n0.848850 0.860983 0.368051 N\n0.151150 0.360983 0.131949 N\n0.491239 0.691393 0.247219 N\n0.508761 0.191393 0.252781 N\n0.008761 0.308607 0.747219 N\n0.991239 0.808607 0.752781 N\n0.508761 0.308607 0.752781 N\n0.491239 0.808607 0.747219 N\n0.991239 0.691393 0.252781 N\n0.008761 0.191393 0.247219 N\n0.974325 0.768338 0.025338 O\n0.025675 0.268338 0.474662 O\n0.525675 0.231662 0.525338 O\n0.474325 0.731662 0.974662 O\n0.025675 0.231662 0.974662 O\n0.974325 0.731662 0.525338 O\n0.474325 0.768338 0.474662 O\n0.525675 0.268338 0.025338 O\n",
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],
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"formula_full": "Ba32 Ga8 N24 O8",
"formula_reduced": "Ba4GaN3O",
"formula_anonymous": "ABC3D4",
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"updated_at": "2021-11-28T01:34:42.786000Z",
"spacegroup": 61
},
{
"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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],
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"density": 6.064903053600739,
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"volume": 699.8149714286742,
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"formula_full": "Ba2 Ga24 O38",
"formula_reduced": "BaGa12O19",
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"updated_at": "2021-11-28T01:37:24.427000Z",
"spacegroup": 186
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{
"id": "mp-771208",
"created_at": "2022-09-04T14:46:20.213879Z",
"structure_string": "Ba10 Ga12 O28\n1.0\n5.954176 -6.132838 0.000000\n5.954176 6.132838 0.000000\n0.000000 0.000000 11.539876\nBa Ga O\n10 12 28\ndirect\n0.976154 0.283679 0.935080 Ba\n0.716321 0.023846 0.435080 Ba\n0.974959 0.687328 0.868167 Ba\n0.312672 0.025041 0.368167 Ba\n0.487585 0.487585 0.409718 Ba\n0.512415 0.512415 0.909718 Ba\n0.025041 0.312672 0.368167 Ba\n0.687328 0.974959 0.868167 Ba\n0.283679 0.976154 0.935080 Ba\n0.023846 0.716321 0.435080 Ba\n0.841504 0.355580 0.650751 Ga\n0.644420 0.158496 0.150751 Ga\n0.786422 0.511647 0.171444 Ga\n0.488353 0.213578 0.671444 Ga\n0.699439 0.699439 0.626784 Ga\n0.300561 0.300561 0.126784 Ga\n0.005904 0.005904 0.649333 Ga\n0.994096 0.994096 0.149333 Ga\n0.511647 0.786422 0.171444 Ga\n0.213578 0.488353 0.671444 Ga\n0.355580 0.841504 0.650751 Ga\n0.158496 0.644420 0.150751 Ga\n0.931680 0.185411 0.570474 O\n0.814589 0.068320 0.070474 O\n0.733230 0.313293 0.248483 O\n0.686707 0.266770 0.748483 O\n0.988691 0.559354 0.237524 O\n0.440646 0.011309 0.737524 O\n0.798973 0.495033 0.013858 O\n0.504967 0.201027 0.513858 O\n0.772476 0.516248 0.550236 O\n0.483752 0.227524 0.050236 O\n0.000507 0.000507 0.808647 O\n0.145250 0.145250 0.089552 O\n0.648669 0.648669 0.240246 O\n0.999493 0.999493 0.308647 O\n0.351331 0.351331 0.740246 O\n0.694191 0.694191 0.783370 O\n0.305809 0.305809 0.283370 O\n0.854750 0.854750 0.589552 O\n0.516248 0.772476 0.550236 O\n0.227524 0.483752 0.050236 O\n0.201027 0.504967 0.513858 O\n0.495033 0.798973 0.013858 O\n0.011309 0.440646 0.737524 O\n0.559354 0.988691 0.237524 O\n0.266770 0.686707 0.748483 O\n0.313293 0.733230 0.248483 O\n0.185411 0.931680 0.570474 O\n0.068320 0.814589 0.070474 O\n",
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"formula_full": "Ba10 Ga12 O28",
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{
"id": "mp-1199346",
"created_at": "2022-09-04T14:42:03.255264Z",
"structure_string": "Ba8 Ga16 O48\n1.0\n7.349203 0.000000 0.000000\n0.000000 12.605801 0.000000\n0.000000 0.000000 12.773811\nBa Ga O\n8 16 48\ndirect\n0.887155 0.155004 0.073969 Ba\n0.612845 0.655004 0.926031 Ba\n0.387155 0.844996 0.426031 Ba\n0.112845 0.344996 0.573969 Ba\n0.112845 0.844996 0.926031 Ba\n0.387155 0.344996 0.073969 Ba\n0.612845 0.155004 0.573969 Ba\n0.887155 0.655004 0.426031 Ba\n0.236071 0.152006 0.334358 Ga\n0.263929 0.652006 0.665642 Ga\n0.736071 0.847994 0.165642 Ga\n0.763929 0.347994 0.834358 Ga\n0.763929 0.847994 0.665642 Ga\n0.736071 0.347994 0.334358 Ga\n0.263929 0.152006 0.834358 Ga\n0.236071 0.652006 0.165642 Ga\n0.876233 0.490866 0.145999 Ga\n0.623767 0.990866 0.854001 Ga\n0.376233 0.509134 0.354001 Ga\n0.123767 0.009134 0.645999 Ga\n0.123767 0.509134 0.854001 Ga\n0.376233 0.009134 0.145999 Ga\n0.623767 0.490866 0.645999 Ga\n0.876233 0.990866 0.354001 Ga\n0.005931 0.614090 0.112126 O\n0.494069 0.114090 0.887874 O\n0.505931 0.385910 0.387874 O\n0.994069 0.885910 0.612126 O\n0.994069 0.385910 0.887874 O\n0.505931 0.885910 0.112126 O\n0.494069 0.614090 0.612126 O\n0.005931 0.114090 0.387874 O\n0.359986 0.028820 0.290646 O\n0.140014 0.528820 0.709354 O\n0.859986 0.971180 0.209354 O\n0.640014 0.471180 0.790646 O\n0.640014 0.971180 0.709354 O\n0.859986 0.471180 0.290646 O\n0.140014 0.028820 0.790646 O\n0.359986 0.528820 0.209354 O\n0.194045 0.222781 0.208857 O\n0.305955 0.722781 0.791143 O\n0.694045 0.777219 0.291143 O\n0.805955 0.277219 0.708857 O\n0.805955 0.777219 0.791143 O\n0.694045 0.277219 0.208857 O\n0.305955 0.222781 0.708857 O\n0.194045 0.722781 0.291143 O\n0.335984 0.223136 0.445248 O\n0.164016 0.723136 0.554752 O\n0.835984 0.776864 0.054752 O\n0.664016 0.276864 0.945248 O\n0.664016 0.776864 0.554752 O\n0.835984 0.276864 0.445248 O\n0.164016 0.223136 0.945248 O\n0.335984 0.723136 0.054752 O\n0.991532 0.373315 0.087023 O\n0.508468 0.873315 0.912977 O\n0.491532 0.626685 0.412977 O\n0.008468 0.126685 0.587023 O\n0.008468 0.626685 0.912977 O\n0.491532 0.126685 0.087023 O\n0.508468 0.373315 0.587023 O\n0.991532 0.873315 0.412977 O\n0.148059 0.998783 0.083716 O\n0.351941 0.498783 0.916284 O\n0.648059 0.001217 0.416284 O\n0.851941 0.501217 0.583716 O\n0.851941 0.001217 0.916284 O\n0.648059 0.501217 0.083716 O\n0.351941 0.998783 0.583716 O\n0.148059 0.498783 0.416284 O\n",
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"formula_full": "Ba8 Ga16 O48",
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{
"id": "mp-769971",
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"structure_string": "Ba2 Ga8 O14\n1.0\n4.753244 6.920672 0.000000\n-4.753244 6.920672 0.000000\n0.000000 1.479812 5.669719\nBa Ga O\n2 8 14\ndirect\n0.310018 0.689982 0.250000 Ba\n0.689982 0.310018 0.750000 Ba\n0.815384 0.944329 0.268364 Ga\n0.944329 0.815384 0.768364 Ga\n0.760324 0.587006 0.198970 Ga\n0.587006 0.760324 0.698970 Ga\n0.412994 0.239676 0.301030 Ga\n0.239676 0.412994 0.801030 Ga\n0.055671 0.184616 0.231636 Ga\n0.184616 0.055671 0.731636 Ga\n0.871575 0.756041 0.097395 O\n0.756041 0.871575 0.597395 O\n0.583766 0.660639 0.446911 O\n0.882309 0.370325 0.333072 O\n0.660639 0.583766 0.946911 O\n0.370325 0.882309 0.833072 O\n0.023425 0.976575 0.250000 O\n0.976575 0.023425 0.750000 O\n0.629675 0.117691 0.166928 O\n0.339361 0.416234 0.053089 O\n0.117691 0.629675 0.666928 O\n0.416234 0.339361 0.553089 O\n0.243959 0.128425 0.402605 O\n0.128425 0.243959 0.902605 O\n",
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{
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"structure_string": "Ba24 Ga12 O42\n1.0\n10.834794 0.000000 0.000000\n0.000000 7.450377 0.000000\n0.000000 2.562326 17.835890\nBa Ga O\n24 12 42\ndirect\n0.786227 0.039788 0.743106 Ba\n0.286227 0.460212 0.256894 Ba\n0.213773 0.960212 0.256894 Ba\n0.713773 0.539788 0.743106 Ba\n0.267765 0.456962 0.907305 Ba\n0.767765 0.043038 0.092695 Ba\n0.732235 0.543038 0.092695 Ba\n0.232235 0.956962 0.907305 Ba\n0.290486 0.502448 0.589418 Ba\n0.790486 0.997552 0.410582 Ba\n0.709514 0.497552 0.410582 Ba\n0.209514 0.002448 0.589418 Ba\n0.895895 0.342036 0.918019 Ba\n0.395895 0.157964 0.081981 Ba\n0.104105 0.657964 0.081981 Ba\n0.604105 0.842036 0.918019 Ba\n0.449028 0.203084 0.750670 Ba\n0.949028 0.296916 0.249330 Ba\n0.550972 0.796916 0.249330 Ba\n0.050972 0.703084 0.750670 Ba\n0.927042 0.343227 0.588316 Ba\n0.427042 0.156773 0.411684 Ba\n0.072958 0.656773 0.411684 Ba\n0.572958 0.843227 0.588316 Ba\n0.569452 0.295419 0.565711 Ga\n0.069452 0.204581 0.434289 Ga\n0.430548 0.704581 0.434289 Ga\n0.930548 0.795419 0.565711 Ga\n0.926482 0.814769 0.908788 Ga\n0.426482 0.685231 0.091212 Ga\n0.073518 0.185231 0.091212 Ga\n0.573518 0.314769 0.908788 Ga\n0.059930 0.196650 0.768050 Ga\n0.559930 0.303350 0.231950 Ga\n0.940070 0.803350 0.231950 Ga\n0.440070 0.696650 0.768050 Ga\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.438183 0.157021 0.926447 O\n0.938183 0.342979 0.073553 O\n0.561817 0.842979 0.073553 O\n0.061817 0.657021 0.926447 O\n0.141735 0.326058 0.508466 O\n0.641735 0.173942 0.491534 O\n0.858265 0.673942 0.491534 O\n0.358265 0.826058 0.508466 O\n0.939979 0.379944 0.753760 O\n0.439979 0.120056 0.246240 O\n0.060021 0.620056 0.246240 O\n0.560021 0.879944 0.753760 O\n0.426559 0.169963 0.603541 O\n0.926559 0.330037 0.396459 O\n0.573441 0.830037 0.396459 O\n0.073441 0.669963 0.603541 O\n0.216429 0.261816 0.792866 O\n0.716429 0.238184 0.207134 O\n0.783571 0.738184 0.207134 O\n0.283571 0.761816 0.792866 O\n0.686240 0.313874 0.638701 O\n0.186240 0.186126 0.361299 O\n0.313760 0.686126 0.361299 O\n0.813760 0.813874 0.638701 O\n0.992368 0.041033 0.857109 O\n0.492368 0.458967 0.142891 O\n0.007632 0.958967 0.142891 O\n0.507632 0.541033 0.857109 O\n0.672141 0.219676 0.838306 O\n0.172141 0.280324 0.161694 O\n0.327859 0.780324 0.161694 O\n0.827859 0.719676 0.838306 O\n0.328602 0.660133 0.009594 O\n0.828602 0.839867 0.990406 O\n0.671398 0.339867 0.990406 O\n0.171398 0.160133 0.009594 O\n0.039382 0.069807 0.687276 O\n0.539382 0.430193 0.312724 O\n0.960618 0.930193 0.312724 O\n0.460618 0.569807 0.687276 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ba-Ga-O",
"density": 5.541195765348108,
"density_atomic": 0.0541752481935386,
"volume": 1439.7718995462387,
"volume_molar": 11.11603723251286,
"formula_full": "Ba24 Ga12 O42",
"formula_reduced": "Ba4Ga2O7",
"formula_anonymous": "A2B4C7",
"energy": -505.74523076,
"energy_per_atom": -6.483913214871795,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -476.89123076,
"band_gap": 3.2427,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.401000Z",
"spacegroup": 14
},
{
"id": "mp-778485",
"created_at": "2022-09-04T14:44:28.590702Z",
"structure_string": "Ba8 Ga24 O44\n1.0\n5.161211 0.000000 0.000000\n0.000000 8.932363 0.000000\n0.000000 0.000000 23.223101\nBa Ga O\n8 24 44\ndirect\n0.397711 0.000000 0.140651 Ba\n0.473606 0.500000 0.155169 Ba\n0.973606 0.000000 0.344831 Ba\n0.897711 0.500000 0.359349 Ba\n0.102289 0.500000 0.640651 Ba\n0.026394 0.000000 0.655169 Ba\n0.526394 0.500000 0.844831 Ba\n0.602289 0.000000 0.859349 Ba\n0.000000 0.000000 0.000000 Ga\n0.500000 0.832973 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.167027 0.000000 Ga\n0.994496 0.679413 0.073184 Ga\n0.994496 0.320587 0.073184 Ga\n0.888933 0.206133 0.213514 Ga\n0.888933 0.793867 0.213514 Ga\n0.388933 0.706133 0.286486 Ga\n0.388933 0.293867 0.286486 Ga\n0.494496 0.820587 0.426816 Ga\n0.494496 0.179413 0.426816 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.667027 0.500000 Ga\n0.000000 0.332973 0.500000 Ga\n0.500000 0.500000 0.500000 Ga\n0.505504 0.179413 0.573184 Ga\n0.505504 0.820587 0.573184 Ga\n0.611067 0.706133 0.713514 Ga\n0.611067 0.293867 0.713514 Ga\n0.111067 0.793867 0.786486 Ga\n0.111067 0.206133 0.786486 Ga\n0.005504 0.679413 0.926816 Ga\n0.005504 0.320587 0.926816 Ga\n0.673730 0.000000 0.043959 O\n0.179660 0.843534 0.049221 O\n0.179660 0.156466 0.049221 O\n0.650234 0.663451 0.048371 O\n0.650234 0.336549 0.048371 O\n0.179518 0.500000 0.056207 O\n0.007545 0.323496 0.153666 O\n0.007545 0.676504 0.153666 O\n0.950341 0.000000 0.202342 O\n0.529195 0.235825 0.215747 O\n0.529195 0.764175 0.215747 O\n0.029195 0.735825 0.284253 O\n0.029195 0.264175 0.284253 O\n0.450341 0.500000 0.297658 O\n0.507545 0.823496 0.346334 O\n0.507545 0.176504 0.346334 O\n0.679518 0.000000 0.443793 O\n0.150234 0.836549 0.451629 O\n0.150234 0.163451 0.451629 O\n0.679660 0.343534 0.450779 O\n0.679660 0.656466 0.450779 O\n0.173730 0.500000 0.456041 O\n0.826270 0.500000 0.543959 O\n0.320340 0.656466 0.549221 O\n0.320340 0.343534 0.549221 O\n0.849766 0.836549 0.548371 O\n0.849766 0.163451 0.548371 O\n0.320482 0.000000 0.556207 O\n0.492455 0.176504 0.653666 O\n0.492455 0.823496 0.653666 O\n0.549659 0.500000 0.702342 O\n0.970805 0.264175 0.715747 O\n0.970805 0.735825 0.715747 O\n0.470805 0.764175 0.784253 O\n0.470805 0.235825 0.784253 O\n0.049659 0.000000 0.797658 O\n0.992455 0.323496 0.846334 O\n0.992455 0.676504 0.846334 O\n0.820482 0.500000 0.943793 O\n0.349766 0.663451 0.951629 O\n0.349766 0.336549 0.951629 O\n0.820340 0.843534 0.950779 O\n0.820340 0.156466 0.950779 O\n0.326270 0.000000 0.956041 O\n",
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"formula_full": "Ba8 Ga24 O44",
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"updated_at": "2021-11-28T01:36:38.672000Z",
"spacegroup": 58
}
]
}