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{
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"results": [
{
"id": "mp-11342",
"created_at": "2022-09-04T14:40:28.923669Z",
"structure_string": "Ga2 Se2\n1.0\n8.928486 -1.909119 0.000000\n8.928486 1.909119 0.000000\n8.520271 0.000000 3.281397\nGa Se\n2 2\ndirect\n0.953337 0.953337 0.953337 Ga\n0.046320 0.046320 0.046320 Ga\n0.242543 0.242543 0.242543 Se\n0.423800 0.423800 0.423800 Se\n",
"nsites": 4,
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"elements": [
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],
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"density": 4.414086243442752,
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"volume": 111.86638249583618,
"volume_molar": 16.84187754254814,
"formula_full": "Ga2 Se2",
"formula_reduced": "GaSe",
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"energy": -16.34816631,
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"updated_at": "2021-11-28T01:35:01.702000Z",
"spacegroup": 160
},
{
"id": "mp-1134064",
"created_at": "2022-09-04T14:43:18.092019Z",
"structure_string": "Be6 Fe8 Si6 Te2 O24\n1.0\n8.431859 0.018457 -0.037165\n0.018452 8.454547 -0.024665\n-0.037171 -0.024695 8.446719\nBe Fe Si Te O\n6 8 6 2 24\ndirect\n0.999089 0.750047 0.502416 Be\n0.250925 0.501696 0.001136 Be\n0.499956 0.000161 0.749563 Be\n0.498346 0.000929 0.249262 Be\n0.999446 0.250352 0.500186 Be\n0.750979 0.499302 0.997828 Be\n0.817184 0.809989 0.184313 Fe\n0.683285 0.310378 0.314259 Fe\n0.186053 0.808799 0.817424 Fe\n0.810665 0.184808 0.815666 Fe\n0.309180 0.682218 0.313152 Fe\n0.682475 0.690212 0.686671 Fe\n0.184367 0.184348 0.190878 Fe\n0.319325 0.310607 0.687403 Fe\n0.001705 0.498204 0.249815 Si\n0.500400 0.251843 0.000903 Si\n0.501542 0.751917 0.999564 Si\n0.999043 0.499548 0.749064 Si\n0.750176 0.001437 0.500605 Si\n0.249545 0.997560 0.498060 Si\n0.499236 0.499804 0.499985 Te\n0.999957 0.999331 0.000219 Te\n0.423598 0.857152 0.854268 O\n0.357626 0.359926 0.921910 O\n0.148756 0.423382 0.145767 O\n0.644937 0.643996 0.922669 O\n0.146229 0.854998 0.578037 O\n0.855991 0.146134 0.577733 O\n0.921825 0.645545 0.645723 O\n0.855099 0.421705 0.852907 O\n0.358440 0.077824 0.639823 O\n0.855381 0.857209 0.422564 O\n0.141055 0.577357 0.859550 O\n0.643987 0.923982 0.643312 O\n0.078709 0.356756 0.643282 O\n0.422584 0.147737 0.144101 O\n0.576515 0.143018 0.857774 O\n0.354116 0.922104 0.351955 O\n0.076207 0.641813 0.359641 O\n0.140211 0.140831 0.422476 O\n0.646156 0.357580 0.077034 O\n0.860515 0.577169 0.139705 O\n0.922797 0.354764 0.352714 O\n0.357303 0.647505 0.076474 O\n0.639985 0.078665 0.358903 O\n0.579099 0.859356 0.143308 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Fe",
"Si",
"Te",
"O"
],
"chemical_system": "Be-Fe-O-Si-Te",
"density": 3.6086585959772766,
"density_atomic": 0.07639594114273716,
"volume": 602.1262296390094,
"volume_molar": 7.882801978639562,
"formula_full": "Be6 Fe8 Si6 Te2 O24",
"formula_reduced": "Be3Fe4Si3TeO12",
"formula_anonymous": "AB3C3D4E12",
"energy": -363.81934118,
"energy_per_atom": -7.909116112608695,
"energy_above_hull": null,
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"energy_uncorrected": -328.43934118,
"band_gap": 3.2723,
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"total_magnetization": 31.999819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.846000Z",
"spacegroup": 9
},
{
"id": "mp-11340",
"created_at": "2022-09-04T14:48:14.069776Z",
"structure_string": "Dy2 Ni8 As4\n1.0\n7.247079 0.000000 0.000000\n0.000000 7.247079 0.000000\n0.000000 0.000000 3.769346\nDy Ni As\n2 8 4\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.846084 0.411774 0.500000 Ni\n0.911774 0.653916 0.000000 Ni\n0.346084 0.088226 0.000000 Ni\n0.588226 0.153916 0.500000 Ni\n0.411774 0.846084 0.500000 Ni\n0.088226 0.346084 0.000000 Ni\n0.153916 0.588226 0.500000 Ni\n0.653916 0.911774 0.000000 Ni\n0.717916 0.717916 0.500000 As\n0.282084 0.282084 0.500000 As\n0.782084 0.217916 0.000000 As\n0.217916 0.782084 0.000000 As\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"As"
],
"chemical_system": "As-Dy-Ni",
"density": 9.17840354028016,
"density_atomic": 0.07071898845644219,
"volume": 197.9666325208115,
"volume_molar": 8.515592334453718,
"formula_full": "Dy2 Ni8 As4",
"formula_reduced": "Dy(Ni2As)2",
"formula_anonymous": "AB2C4",
"energy": -82.9075026,
"energy_per_atom": -5.921964471428572,
"energy_above_hull": null,
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"energy_uncorrected": -82.9075026,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0005286,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:33.626000Z",
"spacegroup": 136
},
{
"id": "mp-11338",
"created_at": "2022-09-04T14:45:28.894960Z",
"structure_string": "Sc6 Si6 Ni4\n1.0\n1.990406 -4.835747 0.000000\n1.990406 4.835747 0.000000\n0.000000 0.000000 13.076102\nSc Si Ni\n6 6 4\ndirect\n0.917265 0.082735 0.888387 Sc\n0.082735 0.917265 0.111613 Sc\n0.082735 0.917265 0.388387 Sc\n0.638467 0.361533 0.750000 Sc\n0.917265 0.082735 0.611613 Sc\n0.361533 0.638467 0.250000 Sc\n0.659624 0.340376 0.250000 Si\n0.340376 0.659624 0.750000 Si\n0.616480 0.383520 0.539024 Si\n0.383520 0.616480 0.460976 Si\n0.383520 0.616480 0.039024 Si\n0.616480 0.383520 0.960976 Si\n0.791966 0.208034 0.403957 Ni\n0.208034 0.791966 0.596043 Ni\n0.791966 0.208034 0.096043 Ni\n0.208034 0.791966 0.903957 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sc",
"Si",
"Ni"
],
"chemical_system": "Ni-Sc-Si",
"density": 4.439814919235836,
"density_atomic": 0.06356330114825962,
"volume": 251.7175746218789,
"volume_molar": 9.474241663367241,
"formula_full": "Sc6 Si6 Ni4",
"formula_reduced": "Sc3Si3Ni2",
"formula_anonymous": "A2B3C3",
"energy": -107.29993135,
"energy_per_atom": -6.706245709375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -107.72593135,
"band_gap": 0.0,
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"total_magnetization": 0.0002196,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.758000Z",
"spacegroup": 63
},
{
"id": "mp-11335",
"created_at": "2022-09-04T14:46:34.179169Z",
"structure_string": "Be1 Se1\n1.0\n0.000000 2.462058 2.462058\n2.462058 0.000000 2.462058\n2.462058 2.462058 0.000000\nBe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
"Be",
"Se"
],
"chemical_system": "Be-Se",
"density": 4.894063804237375,
"density_atomic": 0.06700468365721271,
"volume": 29.848659688205395,
"volume_molar": 8.98764150698553,
"formula_full": "Be1 Se1",
"formula_reduced": "BeSe",
"formula_anonymous": "AB",
"energy": -8.20402148,
"energy_per_atom": -4.10201074,
"energy_above_hull": null,
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"energy_uncorrected": -7.73202148,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.331000Z",
"spacegroup": 225
},
{
"id": "mp-11334",
"created_at": "2022-09-04T14:41:35.643478Z",
"structure_string": "W8\n1.0\n5.088852 0.000000 0.000000\n0.000000 5.088852 0.000000\n0.000000 0.000000 5.088852\nW\n8\ndirect\n0.250000 0.000000 0.500000 W\n0.750000 0.000000 0.500000 W\n0.000000 0.500000 0.250000 W\n0.000000 0.500000 0.750000 W\n0.500000 0.750000 0.000000 W\n0.500000 0.250000 0.000000 W\n0.000000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n",
"nsites": 8,
"nelements": 1,
"elements": [
"W"
],
"chemical_system": "W",
"density": 18.531886626123665,
"density_atomic": 0.06070584739417175,
"volume": 131.78302162648114,
"volume_molar": 9.920198825159922,
"formula_full": "W8",
"formula_reduced": "W",
"formula_anonymous": "A",
"energy": -102.96692659,
"energy_per_atom": -12.87086582375,
"energy_above_hull": null,
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"energy_uncorrected": -102.96692659,
"band_gap": 0.0,
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"total_magnetization": 0.0044506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.097000Z",
"spacegroup": 223
},
{
"id": "mp-1133351",
"created_at": "2022-09-04T14:48:24.134693Z",
"structure_string": "Na6 Zr4 Si4 P2 O24\n1.0\n9.147031 0.000000 0.000000\n-4.566226 -7.965412 0.000000\n-4.519024 2.543488 -7.727622\nNa Zr Si P O\n6 4 4 2 24\ndirect\n0.494148 0.896586 0.743214 Na\n0.842606 0.597887 0.686706 Na\n0.152140 0.214396 0.893890 Na\n0.046140 0.482453 0.477104 Na\n0.860261 0.817126 0.068100 Na\n0.472055 0.099889 0.224728 Na\n0.697851 0.853213 0.558682 Zr\n0.294505 0.651591 0.941496 Zr\n0.704590 0.357504 0.053221 Zr\n0.297547 0.151735 0.441557 Zr\n0.218867 0.973003 0.757445 Si\n0.491638 0.540586 0.741774 Si\n0.782152 0.252791 0.737668 Si\n0.213816 0.750188 0.264083 Si\n0.508988 0.460091 0.254791 P\n0.779652 0.033234 0.237285 P\n0.609221 0.886745 0.057644 O\n0.256657 0.735589 0.113689 O\n0.002027 0.939064 0.699606 O\n0.401062 0.505692 0.090347 O\n0.202894 0.788591 0.780608 O\n0.271605 0.017207 0.611390 O\n0.669120 0.721225 0.739414 O\n0.342428 0.580329 0.755769 O\n0.999216 0.431856 0.790647 O\n0.403231 0.781310 0.450777 O\n0.200955 0.923331 0.266796 O\n0.623158 0.611532 0.419403 O\n0.360251 0.373008 0.573128 O\n0.794883 0.082724 0.719420 O\n0.603041 0.244045 0.558389 O\n0.002732 0.572485 0.222120 O\n0.663065 0.433223 0.253089 O\n0.342540 0.281934 0.247354 O\n0.728386 0.973122 0.371615 O\n0.790408 0.207034 0.231036 O\n0.624790 0.508209 0.919925 O\n0.979022 0.058406 0.283920 O\n0.740635 0.257752 0.889627 O\n0.396519 0.137313 0.940641 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Na",
"Zr",
"Si",
"P",
"O"
],
"chemical_system": "Na-O-P-Si-Zr",
"density": 3.1295012772108404,
"density_atomic": 0.07104372526882974,
"volume": 563.0335381293681,
"volume_molar": 8.476668048039704,
"formula_full": "Na6 Zr4 Si4 P2 O24",
"formula_reduced": "Na3Zr2Si2PO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -319.06070854,
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"updated_at": "2021-11-28T01:39:26.098000Z",
"spacegroup": 1
},
{
"id": "mp-1133344",
"created_at": "2022-09-04T14:41:33.242932Z",
"structure_string": "Al4 Fe13 Si2 Sb2 O28\n1.0\n11.483637 2.787201 0.000000\n-11.483637 2.787201 0.000000\n0.000000 1.637381 8.906204\nAl Fe Si Sb O\n4 13 2 2 28\ndirect\n0.518732 0.949897 0.821648 Al\n0.050103 0.481268 0.178352 Al\n0.481268 0.050103 0.178352 Al\n0.949897 0.518732 0.821648 Al\n0.365268 0.073569 0.856298 Fe\n0.213568 0.354618 0.149868 Fe\n0.926431 0.634732 0.143702 Fe\n0.634732 0.926431 0.143702 Fe\n0.786432 0.645382 0.850132 Fe\n0.286867 0.713133 0.500000 Fe\n0.645382 0.786432 0.850132 Fe\n0.000000 0.000000 0.500000 Fe\n0.426070 0.573930 0.500000 Fe\n0.354618 0.213568 0.149868 Fe\n0.073569 0.365268 0.856298 Fe\n0.573930 0.426070 0.500000 Fe\n0.713133 0.286867 0.500000 Fe\n0.766455 0.766455 0.192903 Si\n0.233545 0.233545 0.807097 Si\n0.857157 0.142843 0.500000 Sb\n0.142843 0.857157 0.500000 Sb\n0.020264 0.323158 0.095800 O\n0.359306 0.811967 0.142162 O\n0.063152 0.063152 0.147046 O\n0.696915 0.696915 0.378163 O\n0.640694 0.188033 0.857838 O\n0.979736 0.676842 0.904200 O\n0.397457 0.982130 0.381993 O\n0.602543 0.017870 0.618007 O\n0.303085 0.303085 0.621837 O\n0.722589 0.879820 0.614099 O\n0.592701 0.713068 0.125252 O\n0.676842 0.979736 0.904200 O\n0.017870 0.602543 0.618007 O\n0.120180 0.277411 0.385901 O\n0.286932 0.407299 0.874748 O\n0.936848 0.936848 0.852954 O\n0.879820 0.722589 0.614099 O\n0.277411 0.120180 0.385901 O\n0.982130 0.397457 0.381993 O\n0.584774 0.878921 0.377207 O\n0.415226 0.121079 0.622793 O\n0.713068 0.592701 0.125252 O\n0.878921 0.584774 0.377207 O\n0.811967 0.359306 0.142162 O\n0.407299 0.286932 0.874748 O\n0.121079 0.415226 0.622793 O\n0.323158 0.020264 0.095800 O\n0.188033 0.640694 0.857838 O\n",
"nsites": 49,
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"elements": [
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"Fe",
"Si",
"Sb",
"O"
],
"chemical_system": "Al-Fe-O-Sb-Si",
"density": 4.6065029421659025,
"density_atomic": 0.0859460062659854,
"volume": 570.1253860284673,
"volume_molar": 7.006888419413812,
"formula_full": "Al4 Fe13 Si2 Sb2 O28",
"formula_reduced": "Al4Fe13Si2(SbO14)2",
"formula_anonymous": "A2B2C4D13E28",
"energy": -380.34505403,
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"updated_at": "2021-11-28T01:35:26.494000Z",
"spacegroup": 12
},
{
"id": "mp-1133325",
"created_at": "2022-09-04T14:47:42.644877Z",
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"elements": [
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"formula_full": "Na30 Lu6 Si24 O72",
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"updated_at": "2021-11-28T01:38:19.066000Z",
"spacegroup": 155
},
{
"id": "mp-1133317",
"created_at": "2022-09-04T14:43:50.798280Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n9.168262 0.000000 0.000000\n-4.580832 -7.941712 0.000000\n-4.573117 2.327070 -15.501788\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.071803 0.550558 0.804641 Na\n0.303469 0.818488 0.544073 Na\n0.964325 0.900823 0.721143 Na\n0.400620 0.124230 0.874329 Na\n0.054017 0.080930 0.285983 Na\n0.606559 0.367306 0.619688 Na\n0.304087 0.316231 0.043798 Na\n0.685273 0.670917 0.962623 Na\n0.394043 0.620801 0.371234 Na\n0.602330 0.865152 0.118888 Na\n0.687236 0.170489 0.462557 Na\n0.948900 0.431976 0.207848 Na\n0.650927 0.081190 0.719375 Zr\n0.146222 0.817899 0.971679 Zr\n0.649851 0.582878 0.220817 Zr\n0.851527 0.670159 0.529866 Zr\n0.144043 0.316615 0.470988 Zr\n0.349799 0.421758 0.778895 Zr\n0.849670 0.168044 0.029480 Zr\n0.348194 0.923285 0.280899 Zr\n0.472408 0.837837 0.880815 Si\n0.956795 0.375682 0.623904 Si\n0.248489 0.086816 0.633034 Si\n0.751884 0.408160 0.870313 Si\n0.472846 0.338830 0.381881 Si\n0.955953 0.873289 0.124438 Si\n0.247555 0.586554 0.132001 Si\n0.750731 0.908954 0.368997 Si\n0.043942 0.124403 0.873901 P\n0.528890 0.661079 0.619426 P\n0.044619 0.624870 0.375079 P\n0.529023 0.160395 0.120837 P\n0.001940 0.156074 0.955213 O\n0.120790 0.410248 0.709667 O\n0.429637 0.645214 0.854239 O\n0.633239 0.919537 0.973714 O\n0.005141 0.655996 0.457166 O\n0.291958 0.826602 0.888904 O\n0.531525 0.959750 0.807861 O\n0.768759 0.206246 0.624460 O\n0.119137 0.912778 0.211589 O\n0.421009 0.067485 0.639772 O\n0.068480 0.898086 0.603581 O\n0.436715 0.149260 0.354802 O\n0.746792 0.282106 0.942993 O\n0.075363 0.972454 0.877584 O\n0.743637 0.323634 0.779572 O\n0.265812 0.170479 0.726055 O\n0.932738 0.541796 0.624904 O\n0.250203 0.214088 0.560823 O\n0.632839 0.422137 0.474780 O\n0.936378 0.594914 0.898210 O\n0.581766 0.431678 0.859733 O\n0.290223 0.324317 0.388453 O\n0.530282 0.461790 0.308780 O\n0.221036 0.288648 0.876054 O\n0.768152 0.703115 0.124374 O\n0.480965 0.544406 0.689210 O\n0.703870 0.680755 0.612715 O\n0.417796 0.563053 0.139874 O\n0.065113 0.399130 0.101123 O\n0.377425 0.581237 0.532101 O\n0.753276 0.784839 0.441700 O\n0.071179 0.470446 0.375504 O\n0.737770 0.825943 0.276416 O\n0.260248 0.671201 0.223442 O\n0.931131 0.039601 0.124642 O\n0.255609 0.715295 0.059835 O\n0.559929 0.837711 0.645670 O\n0.932489 0.097499 0.395290 O\n0.578092 0.927573 0.360090 O\n0.893133 0.083759 0.789912 O\n0.223324 0.787141 0.377221 O\n0.478774 0.042774 0.189673 O\n0.701994 0.176955 0.112672 O\n0.994838 0.341949 0.535951 O\n0.376979 0.083953 0.033442 O\n0.566178 0.339291 0.148136 O\n0.893465 0.591026 0.292236 O\n0.995941 0.840186 0.037079 O\n",
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"formula_full": "Na12 Zr8 Si8 P4 O48",
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},
{
"id": "mp-1133299",
"created_at": "2022-09-04T14:39:17.148996Z",
"structure_string": "Ca2 V2 Si4 O12\n1.0\n5.203486 -0.014794 1.056770\n1.232050 6.657686 0.622282\n-0.041338 0.016016 6.799120\nCa V Si O\n2 2 4 12\ndirect\n0.750002 0.297660 0.702340 Ca\n0.250000 0.702346 0.297650 Ca\n0.749978 0.910319 0.089695 V\n0.250007 0.089618 0.910386 V\n0.264196 0.196555 0.381825 Si\n0.235808 0.618176 0.803447 Si\n0.764198 0.381828 0.196536 Si\n0.735803 0.803462 0.618172 Si\n0.502764 0.331187 0.368087 O\n0.997239 0.631912 0.668811 O\n0.497234 0.668823 0.631897 O\n0.002771 0.368105 0.331173 O\n0.173658 0.119676 0.609780 O\n0.326345 0.390219 0.880325 O\n0.826346 0.880330 0.390211 O\n0.673655 0.609786 0.119666 O\n0.846557 0.213802 0.029927 O\n0.653445 0.970074 0.786195 O\n0.346561 0.029931 0.213809 O\n0.153428 0.786193 0.970067 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:23.905000Z",
"spacegroup": 15
},
{
"id": "mp-1133284",
"created_at": "2022-09-04T14:46:07.095378Z",
"structure_string": "Tl6 Si2 F14\n1.0\n4.027535 -6.985924 0.000000\n4.027535 6.985924 0.000000\n0.000000 0.000000 6.973125\nTl Si F\n6 2 14\ndirect\n0.155489 0.844511 0.777306 Tl\n0.676063 0.849457 0.777808 Tl\n0.849457 0.676063 0.277808 Tl\n0.150543 0.323937 0.777808 Tl\n0.323937 0.150543 0.277808 Tl\n0.844511 0.155489 0.277306 Tl\n0.334275 0.665725 0.234032 Si\n0.665725 0.334275 0.734032 Si\n0.003733 0.996267 0.520987 F\n0.129825 0.571305 0.093642 F\n0.540233 0.761184 0.371319 F\n0.996267 0.003733 0.020987 F\n0.238816 0.459767 0.371319 F\n0.431225 0.568775 0.081715 F\n0.761184 0.540233 0.871319 F\n0.870175 0.428695 0.593642 F\n0.459767 0.238816 0.871319 F\n0.568775 0.431225 0.581715 F\n0.759523 0.240477 0.887096 F\n0.571305 0.129825 0.593642 F\n0.428695 0.870175 0.093642 F\n0.240477 0.759523 0.387096 F\n",
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"formula_full": "Tl6 Si2 F14",
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"updated_at": "2021-11-28T01:37:25.712000Z",
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}
]
}