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{
"id": "mp-26711",
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"structure_string": "Li6 V4 P6 O24\n1.0\n4.429466 7.186192 0.000000\n-4.429466 7.186192 0.000000\n0.000000 4.756495 7.167740\nLi V P O\n6 4 6 24\ndirect\n0.763549 0.840277 0.640885 Li\n0.840277 0.763549 0.140885 Li\n0.000000 0.500000 0.500000 Li\n0.159723 0.236451 0.859115 Li\n0.500000 0.000000 0.000000 Li\n0.236451 0.159723 0.359115 Li\n0.364721 0.857086 0.852152 V\n0.857086 0.364721 0.352152 V\n0.142914 0.635279 0.647848 V\n0.635279 0.142914 0.147848 V\n0.745197 0.554121 0.965964 P\n0.044211 0.955789 0.250000 P\n0.554121 0.745197 0.465964 P\n0.445879 0.254803 0.534036 P\n0.955789 0.044211 0.750000 P\n0.254803 0.445879 0.034036 P\n0.875918 0.983959 0.202388 O\n0.983959 0.875918 0.702388 O\n0.902247 0.560208 0.770259 O\n0.594274 0.748842 0.929430 O\n0.812867 0.544749 0.109650 O\n0.681457 0.384751 0.030647 O\n0.229015 0.945724 0.080691 O\n0.560208 0.902247 0.270259 O\n0.748842 0.594274 0.429430 O\n0.544749 0.812867 0.609650 O\n0.384751 0.681457 0.530647 O\n0.945724 0.229015 0.580691 O\n0.054276 0.770985 0.419309 O\n0.615249 0.318543 0.469353 O\n0.455251 0.187133 0.390350 O\n0.251158 0.405726 0.570570 O\n0.439792 0.097753 0.729741 O\n0.770985 0.054276 0.919309 O\n0.318543 0.615249 0.969353 O\n0.187133 0.455251 0.890350 O\n0.405726 0.251158 0.070570 O\n0.097753 0.439792 0.229741 O\n0.016041 0.124082 0.297612 O\n0.124082 0.016041 0.797612 O\n",
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"spacegroup": 15
},
{
"id": "mp-1227740",
"created_at": "2022-09-04T14:47:14.842085Z",
"structure_string": "Ca3 Er2 Sn3 S12\n1.0\n5.731574 -10.032822 0.000000\n5.731574 10.032822 0.000000\n0.000000 0.000000 3.903465\nCa Er Sn S\n3 2 3 12\ndirect\n0.661908 0.330087 0.000000 Ca\n0.330087 0.661908 0.000000 Ca\n0.283175 0.283175 0.000000 Ca\n0.001302 0.715245 0.000000 Er\n0.715245 0.001302 0.000000 Er\n0.672154 0.672154 0.500000 Sn\n0.002834 0.329348 0.500000 Sn\n0.329348 0.002834 0.500000 Sn\n0.827325 0.827325 0.000000 S\n0.992142 0.171284 0.000000 S\n0.171284 0.992142 0.000000 S\n0.527964 0.527964 0.000000 S\n0.996690 0.474107 0.000000 S\n0.474107 0.996690 0.000000 S\n0.815168 0.561796 0.500000 S\n0.746419 0.186584 0.500000 S\n0.450209 0.254157 0.500000 S\n0.561796 0.815168 0.500000 S\n0.186584 0.746419 0.500000 S\n0.254157 0.450209 0.500000 S\n",
"nsites": 20,
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],
"chemical_system": "Ca-Er-S-Sn",
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"volume": 448.92862319199065,
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"formula_full": "Ca3 Er2 Sn3 S12",
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"spacegroup": 38
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{
"id": "mp-757748",
"created_at": "2022-09-04T14:47:19.844896Z",
"structure_string": "Li12 Mn8 P12 O48\n1.0\n6.625608 7.258368 0.000000\n-6.625608 7.258368 0.000000\n0.000000 0.790914 9.722135\nLi Mn P O\n12 8 12 48\ndirect\n0.986347 0.505879 0.230226 Li\n0.619551 0.750375 0.797571 Li\n0.786359 0.562168 0.463483 Li\n0.765105 0.731151 0.178873 Li\n0.298842 0.926430 0.984305 Li\n0.009191 0.256761 0.380721 Li\n0.743239 0.990809 0.619279 Li\n0.073570 0.701158 0.015695 Li\n0.268849 0.234895 0.821127 Li\n0.437832 0.213641 0.536517 Li\n0.249625 0.380449 0.202429 Li\n0.494121 0.013653 0.769774 Li\n0.972500 0.269070 0.778915 Mn\n0.234523 0.968387 0.283175 Mn\n0.472820 0.527180 0.500000 Mn\n0.256676 0.743324 0.500000 Mn\n0.755267 0.244733 0.000000 Mn\n0.531002 0.468998 0.000000 Mn\n0.031613 0.765477 0.716825 Mn\n0.730930 0.027500 0.221085 Mn\n0.821269 0.944569 0.913414 P\n0.947093 0.827115 0.398442 P\n0.850344 0.561230 0.914350 P\n0.554044 0.827719 0.441332 P\n0.344652 0.676429 0.807575 P\n0.658101 0.313448 0.703940 P\n0.686552 0.341899 0.296060 P\n0.323571 0.655348 0.192425 P\n0.172281 0.445956 0.558668 P\n0.438770 0.149656 0.085650 P\n0.172885 0.052907 0.601558 P\n0.055431 0.178731 0.086586 P\n0.965693 0.875090 0.881963 O\n0.880187 0.963833 0.336655 O\n0.916168 0.829606 0.557006 O\n0.787908 0.906123 0.069060 O\n0.713574 0.908099 0.818306 O\n0.900030 0.699000 0.339104 O\n0.915958 0.624959 0.778933 O\n0.596447 0.894971 0.565613 O\n0.619976 0.871300 0.300892 O\n0.907681 0.604761 0.046822 O\n0.883633 0.400790 0.906958 O\n0.693805 0.595594 0.914312 O\n0.414789 0.798321 0.851929 O\n0.594755 0.667079 0.453000 O\n0.392459 0.861177 0.432837 O\n0.812655 0.406409 0.339478 O\n0.814899 0.302322 0.669885 O\n0.307440 0.812524 0.159567 O\n0.605235 0.451247 0.637397 O\n0.378322 0.664002 0.648132 O\n0.167273 0.891957 0.634125 O\n0.827150 0.104249 0.884076 O\n0.464588 0.601215 0.127099 O\n0.623072 0.324826 0.867354 O\n0.675174 0.376928 0.132646 O\n0.398785 0.535412 0.872901 O\n0.895751 0.172850 0.115924 O\n0.108043 0.832727 0.365875 O\n0.335998 0.621678 0.351868 O\n0.548753 0.394765 0.362603 O\n0.187476 0.692560 0.840433 O\n0.697678 0.185101 0.330115 O\n0.593591 0.187345 0.660522 O\n0.138823 0.607541 0.567163 O\n0.332921 0.405245 0.547000 O\n0.201679 0.585211 0.148071 O\n0.404406 0.306195 0.085688 O\n0.599210 0.116367 0.093042 O\n0.395239 0.092319 0.953178 O\n0.128700 0.380024 0.699108 O\n0.105029 0.403553 0.434387 O\n0.375041 0.084042 0.221067 O\n0.301000 0.099970 0.660896 O\n0.091901 0.286426 0.181694 O\n0.093877 0.212092 0.930940 O\n0.170394 0.083832 0.442994 O\n0.036167 0.119813 0.663345 O\n0.124910 0.034307 0.118037 O\n",
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
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"volume": 935.0963541473881,
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"formula_full": "Li12 Mn8 P12 O48",
"formula_reduced": "Li3Mn2(PO4)3",
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"updated_at": "2021-11-28T01:38:00.481000Z",
"spacegroup": 5
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{
"id": "mp-26367",
"created_at": "2022-09-04T14:47:12.799239Z",
"structure_string": "Li6 Mn4 P6 O24\n1.0\n6.690308 5.684020 0.000000\n-6.690308 5.684020 0.000000\n0.000000 2.474909 5.676472\nLi Mn P O\n6 4 6 24\ndirect\n0.698422 0.301578 0.250000 Li\n0.981976 0.018024 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.018024 0.981976 0.750000 Li\n0.301578 0.698422 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.054438 0.363867 0.379596 Mn\n0.363867 0.054438 0.879596 Mn\n0.636133 0.945562 0.120404 Mn\n0.945562 0.636133 0.620404 Mn\n0.671050 0.862034 0.631052 P\n0.862034 0.671050 0.131052 P\n0.708541 0.291459 0.750000 P\n0.291459 0.708541 0.250000 P\n0.328950 0.137966 0.368948 P\n0.137966 0.328950 0.868948 P\n0.981316 0.664750 0.897812 O\n0.853233 0.855808 0.588016 O\n0.621837 0.951368 0.818254 O\n0.664750 0.981316 0.397812 O\n0.018684 0.335250 0.102188 O\n0.146767 0.144192 0.411984 O\n0.378163 0.048632 0.181746 O\n0.335250 0.018684 0.602188 O\n0.144192 0.146767 0.911984 O\n0.048632 0.378163 0.681746 O\n0.448770 0.302080 0.292680 O\n0.257445 0.532867 0.233562 O\n0.302080 0.448770 0.792680 O\n0.273661 0.818569 0.020420 O\n0.532867 0.257445 0.733562 O\n0.181431 0.726339 0.479580 O\n0.818569 0.273661 0.520420 O\n0.467133 0.742555 0.266438 O\n0.726339 0.181431 0.979580 O\n0.697920 0.551230 0.207320 O\n0.742555 0.467133 0.766438 O\n0.551230 0.697920 0.707320 O\n0.951368 0.621837 0.318254 O\n0.855808 0.853233 0.088016 O\n",
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"formula_full": "Li6 Mn4 P6 O24",
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"spacegroup": 15
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{
"id": "mp-1211248",
"created_at": "2022-09-04T14:47:13.984221Z",
"structure_string": "Li12 Tm12 Te8 O48\n1.0\n-6.154119 6.154119 6.154119\n6.154119 -6.154119 6.154119\n6.154119 6.154119 -6.154119\nLi Tm Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Tm\n0.750000 0.625000 0.875000 Tm\n0.750000 0.125000 0.375000 Tm\n0.125000 0.250000 0.375000 Tm\n0.375000 0.750000 0.125000 Tm\n0.250000 0.875000 0.625000 Tm\n0.875000 0.750000 0.625000 Tm\n0.625000 0.250000 0.875000 Tm\n0.375000 0.125000 0.250000 Tm\n0.625000 0.875000 0.750000 Tm\n0.125000 0.375000 0.750000 Tm\n0.875000 0.625000 0.250000 Tm\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.471049 0.377219 0.299016 O\n0.528951 0.622781 0.700984 O\n0.578203 0.172033 0.200984 O\n0.921797 0.122781 0.593830 O\n0.299016 0.471049 0.377219 O\n0.327967 0.921797 0.299016 O\n0.421797 0.827967 0.799016 O\n0.078203 0.877219 0.406170 O\n0.700984 0.528951 0.622781 O\n0.672033 0.078203 0.700984 O\n0.028951 0.327967 0.906170 O\n0.200984 0.578203 0.172033 O\n0.122781 0.028951 0.200984 O\n0.971049 0.672033 0.093830 O\n0.799016 0.421797 0.827967 O\n0.877219 0.971049 0.799016 O\n0.593830 0.921797 0.122781 O\n0.172033 0.471049 0.593830 O\n0.406170 0.078203 0.877219 O\n0.827967 0.528951 0.406170 O\n0.906170 0.028951 0.327967 O\n0.377219 0.578203 0.906170 O\n0.093830 0.971049 0.672033 O\n0.622781 0.421797 0.093830 O\n0.377219 0.299016 0.471049 O\n0.578203 0.906170 0.377219 O\n0.622781 0.700984 0.528951 O\n0.421797 0.093830 0.622781 O\n0.122781 0.593830 0.921797 O\n0.028951 0.200984 0.122781 O\n0.877219 0.406170 0.078203 O\n0.971049 0.799016 0.877219 O\n0.327967 0.906170 0.028951 O\n0.921797 0.299016 0.327967 O\n0.672033 0.093830 0.971049 O\n0.078203 0.700984 0.672033 O\n0.172033 0.200984 0.578203 O\n0.471049 0.593830 0.172033 O\n0.827967 0.799016 0.421797 O\n0.528951 0.406170 0.827967 O\n0.299016 0.327967 0.921797 O\n0.700984 0.672033 0.078203 O\n0.200984 0.122781 0.028951 O\n0.799016 0.877219 0.971049 O\n0.906170 0.377219 0.578203 O\n0.093830 0.622781 0.421797 O\n0.593830 0.172033 0.471049 O\n0.406170 0.827967 0.528951 O\n",
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"formula_full": "Li12 Tm12 Te8 O48",
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{
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"structure_string": "Pr12 Lu8 Ga12 O48\n1.0\n-6.527948 6.527948 6.527948\n6.527948 -6.527948 6.527948\n6.527948 6.527948 -6.527948\nPr Lu Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Pr\n0.750000 0.625000 0.875000 Pr\n0.750000 0.125000 0.375000 Pr\n0.125000 0.250000 0.375000 Pr\n0.375000 0.750000 0.125000 Pr\n0.250000 0.875000 0.625000 Pr\n0.875000 0.750000 0.625000 Pr\n0.625000 0.250000 0.875000 Pr\n0.375000 0.125000 0.250000 Pr\n0.625000 0.875000 0.750000 Pr\n0.125000 0.375000 0.750000 Pr\n0.875000 0.625000 0.250000 Pr\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.500000 0.000000 Lu\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.474042 0.374984 0.286846 O\n0.525958 0.625016 0.713154 O\n0.588137 0.187195 0.213154 O\n0.911863 0.125016 0.599058 O\n0.286846 0.474042 0.374984 O\n0.312805 0.911863 0.286846 O\n0.411863 0.812805 0.786846 O\n0.088137 0.874984 0.400942 O\n0.713154 0.525958 0.625016 O\n0.687195 0.088137 0.713154 O\n0.025958 0.312805 0.900942 O\n0.213154 0.588137 0.187195 O\n0.125016 0.025958 0.213154 O\n0.974042 0.687195 0.099058 O\n0.786846 0.411863 0.812805 O\n0.874984 0.974042 0.786846 O\n0.599058 0.911863 0.125016 O\n0.187195 0.474042 0.599058 O\n0.400942 0.088137 0.874984 O\n0.812805 0.525958 0.400942 O\n0.900942 0.025958 0.312805 O\n0.374984 0.588137 0.900942 O\n0.099058 0.974042 0.687195 O\n0.625016 0.411863 0.099058 O\n0.374984 0.286846 0.474042 O\n0.588137 0.900942 0.374984 O\n0.625016 0.713154 0.525958 O\n0.411863 0.099058 0.625016 O\n0.125016 0.599058 0.911863 O\n0.025958 0.213154 0.125016 O\n0.874984 0.400942 0.088137 O\n0.974042 0.786846 0.874984 O\n0.312805 0.900942 0.025958 O\n0.911863 0.286846 0.312805 O\n0.687195 0.099058 0.974042 O\n0.088137 0.713154 0.687195 O\n0.187195 0.213154 0.588137 O\n0.474042 0.599058 0.187195 O\n0.812805 0.786846 0.411863 O\n0.525958 0.400942 0.812805 O\n0.286846 0.312805 0.911863 O\n0.713154 0.687195 0.088137 O\n0.213154 0.125016 0.025958 O\n0.786846 0.874984 0.974042 O\n0.900942 0.374984 0.588137 O\n0.099058 0.625016 0.411863 O\n0.599058 0.187195 0.474042 O\n0.400942 0.812805 0.525958 O\n",
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"elements": [
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"volume_molar": 8.376275740747968,
"formula_full": "Pr12 Lu8 Ga12 O48",
"formula_reduced": "Pr3Lu2(GaO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -636.67651048,
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"energy_above_hull": null,
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"energy_uncorrected": -603.70051048,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.056000Z",
"spacegroup": 230
},
{
"id": "mp-1211944",
"created_at": "2022-09-04T14:40:20.966201Z",
"structure_string": "La12 Yb8 Ga12 O48\n1.0\n-6.597765 6.597765 6.597765\n6.597765 -6.597765 6.597765\n6.597765 6.597765 -6.597765\nLa Yb Ga O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.000000 0.000000 0.000000 Yb\n0.500000 0.000000 0.500000 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.000000 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.250000 0.625000 0.375000 Ga\n0.750000 0.375000 0.625000 Ga\n0.750000 0.875000 0.125000 Ga\n0.375000 0.250000 0.625000 Ga\n0.625000 0.750000 0.375000 Ga\n0.250000 0.125000 0.875000 Ga\n0.125000 0.750000 0.875000 Ga\n0.875000 0.250000 0.125000 Ga\n0.625000 0.375000 0.250000 Ga\n0.375000 0.625000 0.750000 Ga\n0.875000 0.125000 0.750000 Ga\n0.125000 0.875000 0.250000 Ga\n0.471401 0.371671 0.279845 O\n0.528599 0.628329 0.720155 O\n0.591826 0.191556 0.220155 O\n0.908174 0.128329 0.599730 O\n0.279845 0.471401 0.371671 O\n0.308444 0.908174 0.279845 O\n0.408174 0.808444 0.779845 O\n0.091826 0.871671 0.400270 O\n0.720155 0.528599 0.628329 O\n0.691556 0.091826 0.720155 O\n0.028599 0.308444 0.900270 O\n0.220155 0.591826 0.191556 O\n0.128329 0.028599 0.220155 O\n0.971401 0.691556 0.099730 O\n0.779845 0.408174 0.808444 O\n0.871671 0.971401 0.779845 O\n0.599730 0.908174 0.128329 O\n0.191556 0.471401 0.599730 O\n0.400270 0.091826 0.871671 O\n0.808444 0.528599 0.400270 O\n0.900270 0.028599 0.308444 O\n0.371671 0.591826 0.900270 O\n0.099730 0.971401 0.691556 O\n0.628329 0.408174 0.099730 O\n0.371671 0.279845 0.471401 O\n0.591826 0.900270 0.371671 O\n0.628329 0.720155 0.528599 O\n0.408174 0.099730 0.628329 O\n0.128329 0.599730 0.908174 O\n0.028599 0.220155 0.128329 O\n0.871671 0.400270 0.091826 O\n0.971401 0.779845 0.871671 O\n0.308444 0.900270 0.028599 O\n0.908174 0.279845 0.308444 O\n0.691556 0.099730 0.971401 O\n0.091826 0.720155 0.691556 O\n0.191556 0.220155 0.591826 O\n0.471401 0.599730 0.191556 O\n0.808444 0.779845 0.408174 O\n0.528599 0.400270 0.808444 O\n0.279845 0.308444 0.908174 O\n0.720155 0.691556 0.091826 O\n0.220155 0.128329 0.028599 O\n0.779845 0.871671 0.971401 O\n0.900270 0.371671 0.591826 O\n0.099730 0.628329 0.408174 O\n0.599730 0.191556 0.471401 O\n0.400270 0.808444 0.528599 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:34:53.294000Z",
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}
]
}