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{
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"results": [
{
"id": "mp-1209708",
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"structure_string": "Pr16 Mg4 Ni4\n1.0\n0.000000 7.098718 7.098718\n7.098718 0.000000 7.098718\n7.098718 7.098718 0.000000\nPr Mg Ni\n16 4 4\ndirect\n0.810567 0.189433 0.189433 Pr\n0.189433 0.810567 0.810567 Pr\n0.189433 0.810567 0.189433 Pr\n0.810567 0.189433 0.810567 Pr\n0.189433 0.189433 0.810567 Pr\n0.810567 0.810567 0.189433 Pr\n0.935574 0.564426 0.564426 Pr\n0.564426 0.935574 0.935574 Pr\n0.564426 0.935574 0.564426 Pr\n0.935574 0.564426 0.935574 Pr\n0.564426 0.564426 0.935574 Pr\n0.935574 0.935574 0.564426 Pr\n0.345520 0.345520 0.345520 Pr\n0.345520 0.345520 0.963439 Pr\n0.345520 0.963439 0.345520 Pr\n0.963439 0.345520 0.345520 Pr\n0.578934 0.578934 0.578934 Mg\n0.578934 0.578934 0.263198 Mg\n0.578934 0.263198 0.578934 Mg\n0.263198 0.578934 0.578934 Mg\n0.141764 0.141764 0.141764 Ni\n0.141764 0.141764 0.574708 Ni\n0.141764 0.574708 0.141764 Ni\n0.574708 0.141764 0.141764 Ni\n",
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"formula_full": "Pr16 Mg4 Ni4",
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},
{
"id": "mp-1208995",
"created_at": "2022-09-04T14:39:05.970693Z",
"structure_string": "Sc2 Tl6 F12\n1.0\n6.543600 0.000000 0.000000\n0.000000 6.543600 0.000000\n0.000000 0.000000 9.452049\nSc Tl F\n2 6 12\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.500000 0.250000 Tl\n0.000000 0.500000 0.750000 Tl\n0.500000 0.000000 0.250000 Tl\n0.500000 0.000000 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.141679 0.278100 0.000000 F\n0.858321 0.721900 0.000000 F\n0.721900 0.141679 0.000000 F\n0.358321 0.778100 0.500000 F\n0.278100 0.858321 0.000000 F\n0.641679 0.221900 0.500000 F\n0.778100 0.641679 0.500000 F\n0.221900 0.358321 0.500000 F\n0.000000 0.000000 0.215964 F\n0.000000 0.000000 0.784036 F\n0.500000 0.500000 0.284036 F\n0.500000 0.500000 0.715964 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Tl",
"F"
],
"chemical_system": "F-Sc-Tl",
"density": 6.335648487270514,
"density_atomic": 0.04941633629024424,
"volume": 404.72445959026703,
"volume_molar": 12.1865383233376,
"formula_full": "Sc2 Tl6 F12",
"formula_reduced": "ScTl3F6",
"formula_anonymous": "AB3C6",
"energy": -108.35590239,
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"band_gap": 3.6697,
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"updated_at": "2021-11-28T01:34:39.781000Z",
"spacegroup": 128
},
{
"id": "mp-984779",
"created_at": "2022-09-04T14:39:05.997780Z",
"structure_string": "Ce1 Dy3\n1.0\n-2.498780 2.498780 4.986795\n2.498780 -2.498780 4.986795\n2.498780 2.498780 -4.986795\nCe Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
"nsites": 4,
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"elements": [
"Ce",
"Dy"
],
"chemical_system": "Ce-Dy",
"density": 8.36768947126081,
"density_atomic": 0.032116073426628235,
"volume": 124.5482268913827,
"volume_molar": 18.751173843708095,
"formula_full": "Ce1 Dy3",
"formula_reduced": "CeDy3",
"formula_anonymous": "AB3",
"energy": -19.42236711,
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"energy_uncorrected": -19.42236711,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.993000Z",
"spacegroup": 139
},
{
"id": "mp-1224311",
"created_at": "2022-09-04T14:39:16.693495Z",
"structure_string": "Ge1 Sb1\n1.0\n2.944683 0.000000 0.000000\n0.000000 2.944683 0.000000\n0.000000 0.000000 5.856071\nGe Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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"Sb"
],
"chemical_system": "Ge-Sb",
"density": 6.357142202934344,
"density_atomic": 0.039386425093248044,
"volume": 50.77891672739949,
"volume_molar": 15.289889208635913,
"formula_full": "Ge1 Sb1",
"formula_reduced": "GeSb",
"formula_anonymous": "AB",
"energy": -8.45704394,
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"energy_above_hull": null,
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"energy_uncorrected": -8.26504394,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0008064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.665000Z",
"spacegroup": 123
},
{
"id": "mp-1293053",
"created_at": "2022-09-04T14:39:05.973342Z",
"structure_string": "Mg4 Mn4 Si4 O20\n1.0\n6.404023 -0.007668 -0.007452\n2.895212 -6.301781 -0.014222\n0.008172 -0.013309 -8.316123\nMg Mn Si O\n4 4 4 20\ndirect\n0.250762 0.238360 0.920892 Mg\n0.750804 0.238329 0.420891 Mg\n0.251745 0.742363 0.580575 Mg\n0.751766 0.742321 0.080573 Mg\n0.750159 0.494022 0.750735 Mn\n0.249724 0.994135 0.250375 Mn\n0.250170 0.493963 0.250746 Mn\n0.749679 0.993991 0.750370 Mn\n0.249817 0.243509 0.570970 Si\n0.749821 0.243510 0.070971 Si\n0.249376 0.744186 0.929859 Si\n0.749388 0.744189 0.429861 Si\n0.250296 0.743457 0.338826 O\n0.750282 0.743468 0.838819 O\n0.250084 0.244404 0.162658 O\n0.750069 0.244416 0.662652 O\n0.133839 0.118219 0.459897 O\n0.633824 0.118244 0.959895 O\n0.368992 0.366809 0.459515 O\n0.868969 0.366827 0.959515 O\n0.363838 0.872315 0.039640 O\n0.863825 0.872343 0.539636 O\n0.131068 0.621544 0.042427 O\n0.631048 0.621566 0.542424 O\n0.431831 0.575613 0.803535 O\n0.931879 0.575601 0.303572 O\n0.069538 0.909356 0.799803 O\n0.569560 0.909325 0.299773 O\n0.068768 0.411958 0.698114 O\n0.568813 0.411952 0.198153 O\n0.430254 0.076564 0.699887 O\n0.930271 0.076540 0.199863 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Si",
"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.7094512424436887,
"density_atomic": 0.0954011372322877,
"volume": 335.4257708908094,
"volume_molar": 6.312441271362391,
"formula_full": "Mg4 Mn4 Si4 O20",
"formula_reduced": "MgMnSiO5",
"formula_anonymous": "ABCD5",
"energy": -247.59867165,
"energy_per_atom": -7.7374584890625,
"energy_above_hull": null,
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"band_gap": 0.9419,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.484000Z",
"spacegroup": 9
},
{
"id": "mp-1097195",
"created_at": "2022-09-04T14:39:06.463512Z",
"structure_string": "Sr1 Ca1 Cd2\n1.0\n-6.700021 7.196469 9.467469\n6.700021 -7.196469 9.467469\n6.700021 7.196469 -9.467469\nSr Ca Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Ca\n0.245277 0.000000 0.245277 Cd\n0.754723 0.000000 0.754723 Cd\n",
"nsites": 4,
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"elements": [
"Sr",
"Ca",
"Cd"
],
"chemical_system": "Ca-Cd-Sr",
"density": 0.3205851143346066,
"density_atomic": 0.0021906373366060053,
"volume": 1825.9526271917166,
"volume_molar": 274.90359355100804,
"formula_full": "Sr1 Ca1 Cd2",
"formula_reduced": "SrCaCd2",
"formula_anonymous": "ABC2",
"energy": -1.39642433,
"energy_per_atom": -0.3491060825,
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"energy_uncorrected": -1.39642433,
"band_gap": 0.3840000000000001,
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"total_magnetization": 0.0081102,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.895000Z",
"spacegroup": 71
},
{
"id": "mp-1233269",
"created_at": "2022-09-04T14:39:05.494613Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n4.982862 -0.118641 0.274295\n-1.985673 -6.512673 0.312995\n-0.156315 0.235110 -8.566573\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.903921 0.884155 0.648606 Mg\n0.025013 0.159412 0.383922 Cu\n0.381190 0.723795 0.835119 P\n0.600401 0.261655 0.188680 P\n0.993257 0.663178 0.292603 P\n0.004501 0.328702 0.724360 P\n0.499140 0.493357 0.508654 Ru\n0.990646 0.992110 0.011229 Ru\n0.108102 0.843899 0.199920 O\n0.879287 0.132945 0.803358 O\n0.499913 0.741313 0.671726 O\n0.500887 0.247214 0.355129 O\n0.231282 0.484815 0.848525 O\n0.758884 0.498126 0.173881 O\n0.149428 0.837241 0.830714 O\n0.823538 0.137673 0.181917 O\n0.207570 0.556531 0.347931 O\n0.801776 0.441950 0.667145 O\n0.599128 0.785413 0.972472 O\n0.376968 0.201715 0.052095 O\n0.178756 0.256328 0.596058 O\n0.833633 0.726623 0.432517 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.793087881251875,
"density_atomic": 0.07878238134541792,
"volume": 279.250253981813,
"volume_molar": 7.644019712473766,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -162.08171932,
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"updated_at": "2021-11-28T01:34:29.115000Z",
"spacegroup": 1
},
{
"id": "mp-720328",
"created_at": "2022-09-04T14:39:06.205273Z",
"structure_string": "K1 Mg8 Al17 Si19 O72\n1.0\n9.980098 0.000000 0.000000\n-4.978517 8.680804 0.000000\n-0.019034 -0.015042 18.857079\nK Mg Al Si O\n1 8 17 19 72\ndirect\n0.007181 0.024041 0.919715 K\n0.333315 0.666514 0.126141 Mg\n0.333206 0.666206 0.625618 Mg\n0.338080 0.661449 0.376190 Mg\n0.329502 0.659614 0.872664 Mg\n0.657834 0.321831 0.127554 Mg\n0.658210 0.320555 0.625780 Mg\n0.659002 0.325165 0.373409 Mg\n0.665433 0.331854 0.872384 Mg\n0.000810 0.500988 0.874937 Al\n0.106657 0.375157 0.999055 Al\n0.103671 0.372380 0.499474 Al\n0.729580 0.633882 0.251783 Al\n0.732392 0.633781 0.750812 Al\n0.898753 0.269132 0.250190 Al\n0.894451 0.269871 0.748772 Al\n0.500186 0.488712 0.376016 Al\n0.500490 0.490244 0.874756 Al\n0.731777 0.096900 0.000997 Al\n0.731740 0.094861 0.500836 Al\n0.373105 0.261187 0.000020 Al\n0.370749 0.261440 0.500096 Al\n0.496177 0.001090 0.125494 Al\n0.496446 0.000361 0.625315 Al\n0.362460 0.101296 0.250276 Al\n0.364172 0.102944 0.749494 Al\n0.622770 0.899293 0.250258 Si\n0.623581 0.898260 0.749771 Si\n0.630311 0.723609 0.000464 Si\n0.630356 0.723512 0.500302 Si\n0.269276 0.891531 0.999475 Si\n0.272004 0.894580 0.500177 Si\n0.502697 0.493286 0.624502 Si\n0.096020 0.731640 0.250063 Si\n0.100535 0.732564 0.749550 Si\n0.272391 0.377404 0.250301 Si\n0.270080 0.376642 0.749925 Si\n0.903362 0.632480 0.000075 Si\n0.907586 0.638498 0.499002 Si\n0.001397 0.504442 0.126812 Si\n0.001863 0.505758 0.624170 Si\n0.001703 0.504234 0.375581 Si\n0.503165 0.495013 0.124954 Si\n0.495389 0.998174 0.374795 Si\n0.495706 0.998749 0.874756 Si\n0.693376 0.904315 0.003132 O\n0.686443 0.901271 0.504892 O\n0.680306 0.777100 0.254554 O\n0.681985 0.776532 0.755798 O\n0.505090 0.859402 0.180871 O\n0.504645 0.857989 0.680999 O\n0.511695 0.869866 0.324078 O\n0.513953 0.871738 0.824204 O\n0.345402 0.854372 0.069215 O\n0.347243 0.853157 0.568765 O\n0.349209 0.866390 0.424905 O\n0.349211 0.867478 0.925250 O\n0.522868 0.640574 0.073947 O\n0.523897 0.639414 0.573754 O\n0.517528 0.644210 0.430779 O\n0.519710 0.644053 0.931313 O\n0.227153 0.906955 0.249367 O\n0.223115 0.911766 0.746290 O\n0.081015 0.775921 0.995330 O\n0.085340 0.775021 0.496103 O\n0.358874 0.482764 0.175062 O\n0.357156 0.480307 0.674428 O\n0.355333 0.493648 0.818183 O\n0.355891 0.493948 0.318870 O\n0.121262 0.647208 0.322078 O\n0.135919 0.651832 0.817795 O\n0.126599 0.646601 0.179122 O\n0.125400 0.649510 0.675791 O\n0.924095 0.698004 0.246537 O\n0.927536 0.699913 0.749263 O\n0.129154 0.489640 0.078821 O\n0.135273 0.500723 0.424027 O\n0.132038 0.495582 0.575849 O\n0.146890 0.507863 0.929274 O\n0.227255 0.301413 0.997828 O\n0.244133 0.326934 0.498643 O\n0.780434 0.695134 0.002348 O\n0.774633 0.685954 0.498968 O\n0.886212 0.540129 0.075908 O\n0.882038 0.532685 0.427091 O\n0.885054 0.538054 0.572075 O\n0.868290 0.522601 0.931919 O\n0.093074 0.327212 0.245807 O\n0.089918 0.323526 0.746941 O\n0.870264 0.363225 0.174220 O\n0.873730 0.360191 0.327973 O\n0.859178 0.352077 0.823555 O\n0.871520 0.362842 0.670614 O\n0.650200 0.523688 0.172597 O\n0.651338 0.524286 0.671853 O\n0.651128 0.506067 0.322355 O\n0.651682 0.508786 0.821960 O\n0.922788 0.223189 0.991045 O\n0.916518 0.237410 0.494416 O\n0.756758 0.077333 0.249162 O\n0.761363 0.073912 0.747332 O\n0.484849 0.351161 0.077861 O\n0.485105 0.349437 0.577990 O\n0.497950 0.344480 0.428815 O\n0.495803 0.344642 0.928061 O\n0.644057 0.135879 0.072049 O\n0.641195 0.133742 0.570840 O\n0.640815 0.115029 0.422165 O\n0.639765 0.114228 0.923330 O\n0.485288 0.137929 0.178574 O\n0.488096 0.138802 0.678659 O\n0.472935 0.120746 0.327544 O\n0.470536 0.119935 0.828136 O\n0.305580 0.237868 0.253719 O\n0.303085 0.236541 0.755248 O\n0.296524 0.061721 0.000718 O\n0.304735 0.065023 0.502827 O\n",
"nsites": 117,
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"elements": [
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],
"chemical_system": "Al-K-Mg-O-Si",
"density": 2.4168867151826707,
"density_atomic": 0.07161709236026988,
"volume": 1633.6882180503972,
"volume_molar": 8.408803766712019,
"formula_full": "K1 Mg8 Al17 Si19 O72",
"formula_reduced": "KMg8Al17Si19O72",
"formula_anonymous": "AB8C17D19E72",
"energy": -919.58194993,
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"updated_at": "2021-11-28T01:34:44.972000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:39:05.990638Z",
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},
{
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"structure_string": "Mg2 Ti22 O40\n1.0\n10.046908 0.000000 0.000000\n0.000000 7.561047 0.000000\n0.000000 3.578312 9.975725\nMg Ti O\n2 22 40\ndirect\n0.250000 0.347535 0.771755 Mg\n0.750000 0.652465 0.228245 Mg\n0.941023 0.317647 0.726856 Ti\n0.558977 0.317647 0.726856 Ti\n0.750000 0.651623 0.729721 Ti\n0.060926 0.680976 0.774879 Ti\n0.439074 0.680976 0.774879 Ti\n0.560967 0.815426 0.976809 Ti\n0.560926 0.319024 0.225121 Ti\n0.939033 0.815426 0.976809 Ti\n0.939074 0.319024 0.225121 Ti\n0.250000 0.348377 0.270279 Ti\n0.250000 0.849758 0.020374 Ti\n0.750000 0.150242 0.979626 Ti\n0.058977 0.682353 0.273144 Ti\n0.060967 0.184574 0.023191 Ti\n0.441023 0.682353 0.273144 Ti\n0.439033 0.184574 0.023191 Ti\n0.938929 0.816633 0.474462 Ti\n0.561071 0.816633 0.474462 Ti\n0.250000 0.844666 0.523552 Ti\n0.750000 0.155334 0.476448 Ti\n0.061071 0.183367 0.525538 Ti\n0.438929 0.183367 0.525538 Ti\n0.385782 0.272590 0.659052 O\n0.114218 0.272590 0.659052 O\n0.930143 0.594396 0.638872 O\n0.569857 0.594396 0.638872 O\n0.750000 0.365784 0.800072 O\n0.250000 0.641573 0.698808 O\n0.066923 0.406669 0.859669 O\n0.433077 0.406669 0.859669 O\n0.620414 0.726020 0.838387 O\n0.879586 0.726020 0.838387 O\n0.379586 0.273980 0.161613 O\n0.120414 0.273980 0.161613 O\n0.120637 0.775188 0.911599 O\n0.379363 0.775188 0.911599 O\n0.569063 0.092803 0.889852 O\n0.930937 0.092803 0.889852 O\n0.933077 0.593331 0.140331 O\n0.566923 0.593331 0.140331 O\n0.750000 0.358427 0.301192 O\n0.750000 0.872051 0.044611 O\n0.250000 0.634216 0.199928 O\n0.250000 0.127949 0.955389 O\n0.069857 0.405604 0.361128 O\n0.430143 0.405604 0.361128 O\n0.069063 0.907197 0.110148 O\n0.430937 0.907197 0.110148 O\n0.614218 0.727410 0.340948 O\n0.620637 0.224812 0.088401 O\n0.879363 0.224812 0.088401 O\n0.885782 0.727410 0.340948 O\n0.380054 0.774117 0.411901 O\n0.119946 0.774117 0.411901 O\n0.569044 0.092706 0.390945 O\n0.930956 0.092706 0.390945 O\n0.750000 0.867200 0.549082 O\n0.250000 0.132800 0.450918 O\n0.069044 0.907294 0.609055 O\n0.430956 0.907294 0.609055 O\n0.619946 0.225883 0.588099 O\n0.880054 0.225883 0.588099 O\n",
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"formula_full": "Mg2 Ti22 O40",
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"updated_at": "2021-11-28T01:34:25.292000Z",
"spacegroup": 11
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{
"id": "mp-1027692",
"created_at": "2022-09-04T14:39:05.996161Z",
"structure_string": "Mo4 Se8\n1.0\n1.663474 -2.881222 0.000000\n1.663474 2.881222 0.000000\n0.000000 0.000000 40.902846\nMo Se\n4 8\ndirect\n0.666667 0.333333 0.905560 Mo\n0.666667 0.333333 0.283319 Mo\n0.333333 0.666667 0.716681 Mo\n0.333333 0.666667 0.094440 Mo\n0.333333 0.666667 0.946453 Se\n0.333333 0.666667 0.324212 Se\n0.666667 0.333333 0.757573 Se\n0.666667 0.333333 0.135332 Se\n0.333333 0.666667 0.864668 Se\n0.333333 0.666667 0.242427 Se\n0.666667 0.333333 0.675788 Se\n0.666667 0.333333 0.053547 Se\n",
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{
"id": "mp-1219769",
"created_at": "2022-09-04T14:39:06.221098Z",
"structure_string": "Rb2 W3 O12\n1.0\n6.154639 -3.701711 0.000000\n6.154639 3.701711 0.000000\n3.928243 0.000000 6.012582\nRb W O\n2 3 12\ndirect\n0.373555 0.373555 0.373555 Rb\n0.626445 0.626445 0.626445 Rb\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.938874 0.315735 0.315735 O\n0.317478 0.933687 0.933687 O\n0.315735 0.315735 0.938874 O\n0.933687 0.933687 0.317478 O\n0.933687 0.317478 0.933687 O\n0.315735 0.938874 0.315735 O\n0.061126 0.684265 0.684265 O\n0.682522 0.066313 0.066313 O\n0.684265 0.684265 0.061126 O\n0.066313 0.066313 0.682522 O\n0.066313 0.682522 0.066313 O\n0.684265 0.061126 0.684265 O\n",
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]
}