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{
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"results": [
{
"id": "mp-1236087",
"created_at": "2022-09-04T14:39:18.920720Z",
"structure_string": "Sr4 Li1 Mn2 Ga2 O11\n1.0\n-4.171801 3.925230 -0.001643\n-4.171793 -3.925227 -0.001633\n-4.168592 -0.000009 7.623619\nSr Li Mn Ga O\n4 1 2 2 11\ndirect\n0.081964 0.581966 0.760475 Sr\n0.655983 0.155985 0.759374 Sr\n0.371313 0.871314 0.258169 Sr\n0.870515 0.370514 0.258168 Sr\n0.409894 0.909891 0.676114 Li\n0.250538 0.261410 0.488316 Mn\n0.761411 0.750537 0.488316 Mn\n0.509409 0.483685 0.005524 Ga\n0.983684 0.009410 0.005524 Ga\n0.163915 0.078690 0.757922 O\n0.578691 0.663907 0.757917 O\n0.322017 0.437203 0.240866 O\n0.937203 0.822022 0.240867 O\n0.527492 0.027492 0.446048 O\n0.979316 0.479317 0.540178 O\n0.000966 0.999939 0.499189 O\n0.499936 0.500963 0.499184 O\n0.750798 0.250797 0.997215 O\n0.750230 0.749487 0.000161 O\n0.249487 0.250235 0.000162 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Ga-Li-Mn-O-Sr",
"density": 5.2046575232528145,
"density_atomic": 0.08008616085715631,
"volume": 249.7310369974221,
"volume_molar": 7.5195772846962186,
"formula_full": "Sr4 Li1 Mn2 Ga2 O11",
"formula_reduced": "Sr4LiMn2Ga2O11",
"formula_anonymous": "AB2C2D4E11",
"energy": -136.64331469,
"energy_per_atom": -6.8321657345,
"energy_above_hull": null,
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"energy_uncorrected": -125.75031468999998,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.9990207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.148000Z",
"spacegroup": 42
},
{
"id": "mp-1218614",
"created_at": "2022-09-04T14:40:21.625935Z",
"structure_string": "Sr4 Li1 Ru3 O12\n1.0\n-5.552357 0.000000 0.000000\n-0.000748 -5.611481 0.000000\n-0.037698 -0.015549 7.974375\nSr Li Ru O\n4 1 3 12\ndirect\n0.510562 0.502601 0.767132 Sr\n0.013428 0.006668 0.767914 Sr\n0.489438 0.497399 0.232868 Sr\n0.986572 0.993332 0.232086 Sr\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.747124 0.732981 0.024701 O\n0.220957 0.776297 0.468482 O\n0.277670 0.279503 0.536576 O\n0.764499 0.250170 0.978183 O\n0.252876 0.267019 0.975299 O\n0.779043 0.223703 0.531518 O\n0.722330 0.720497 0.463424 O\n0.235501 0.749830 0.021817 O\n0.500224 0.948090 0.737132 O\n0.993140 0.563606 0.749968 O\n0.499776 0.051910 0.262868 O\n0.006860 0.436394 0.250032 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Li",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru-Sr",
"density": 5.698427340379564,
"density_atomic": 0.08049677141608597,
"volume": 248.4571697493364,
"volume_molar": 7.48122024530859,
"formula_full": "Sr4 Li1 Ru3 O12",
"formula_reduced": "Sr4Li(RuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -141.00601759,
"energy_per_atom": -7.0503008795,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.76201759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1564682,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.769000Z",
"spacegroup": 2
},
{
"id": "mp-1235143",
"created_at": "2022-09-04T14:41:46.249196Z",
"structure_string": "Sr4 Li1 Sm2 Ta2 O12\n1.0\n4.800463 -0.036000 -3.335367\n-0.060419 6.174901 -0.023902\n4.874343 -0.075173 6.873844\nSr Li Sm Ta O\n4 1 2 2 12\ndirect\n0.028750 0.403938 0.277730 Sr\n0.985944 0.550872 0.749281 Sr\n0.460616 0.955550 0.249370 Sr\n0.513733 0.053290 0.749514 Sr\n0.850148 0.733191 0.160904 Li\n0.997915 0.986621 0.502283 Sm\n0.483751 0.506515 0.998978 Sm\n0.997484 0.019860 0.988239 Ta\n0.509092 0.501769 0.501894 Ta\n0.904910 0.021015 0.231213 O\n0.095429 0.969947 0.766558 O\n0.617448 0.553659 0.265213 O\n0.412600 0.467420 0.731223 O\n0.160838 0.723259 0.055933 O\n0.807564 0.274354 0.944975 O\n0.319357 0.227160 0.447970 O\n0.692139 0.768053 0.563299 O\n0.276143 0.192410 0.046992 O\n0.715317 0.814638 0.961647 O\n0.230700 0.686887 0.456321 O\n0.783872 0.308343 0.537963 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Sm",
"Ta",
"O"
],
"chemical_system": "Li-O-Sm-Sr-Ta",
"density": 6.618021184880324,
"density_atomic": 0.06905341136873497,
"volume": 304.1124194120275,
"volume_molar": 8.720989507444695,
"formula_full": "Sr4 Li1 Sm2 Ta2 O12",
"formula_reduced": "Sr4LiSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.44182982,
"energy_per_atom": -8.11627761047619,
"energy_above_hull": null,
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"energy_uncorrected": -162.19782982,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.564000Z",
"spacegroup": 1
},
{
"id": "mp-1235687",
"created_at": "2022-09-04T14:39:05.406403Z",
"structure_string": "Sr4 Li1 Sm2 Ta2 O12\n1.0\n4.737302 0.038853 -3.377657\n-0.020308 6.181180 -0.097260\n4.800534 -0.127748 6.944162\nSr Li Sm Ta O\n4 1 2 2 12\ndirect\n0.038479 0.448016 0.247994 Sr\n0.980707 0.560292 0.741134 Sr\n0.470432 0.899151 0.282164 Sr\n0.515474 0.061005 0.751935 Sr\n0.636216 0.223461 0.147950 Li\n0.992861 0.000126 0.499785 Sm\n0.499149 0.538821 0.981814 Sm\n0.012750 0.009291 0.999534 Ta\n0.499020 0.485383 0.499911 Ta\n0.886373 0.048580 0.229674 O\n0.092049 0.975697 0.770651 O\n0.585530 0.502612 0.261174 O\n0.401052 0.474647 0.727726 O\n0.184203 0.737999 0.060583 O\n0.812686 0.284570 0.959469 O\n0.311542 0.217478 0.448873 O\n0.685277 0.764085 0.543540 O\n0.299126 0.189002 0.051884 O\n0.729885 0.821156 0.946746 O\n0.218489 0.684913 0.456167 O\n0.773700 0.302882 0.555356 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Sm",
"Ta",
"O"
],
"chemical_system": "Li-O-Sm-Sr-Ta",
"density": 6.6317124927888615,
"density_atomic": 0.06919626849940481,
"volume": 303.4845730182781,
"volume_molar": 8.702984843831281,
"formula_full": "Sr4 Li1 Sm2 Ta2 O12",
"formula_reduced": "Sr4LiSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.31819804,
"energy_per_atom": -8.110390382857142,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -162.07419804,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012988,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.880000Z",
"spacegroup": 1
},
{
"id": "mp-1235894",
"created_at": "2022-09-04T14:44:28.417741Z",
"structure_string": "Sr4 Li1 Sm2 Ta2 O12\n1.0\n4.913654 0.004278 -3.335527\n-0.018156 6.050207 -0.031864\n4.985944 -0.050897 6.870845\nSr Li Sm Ta O\n4 1 2 2 12\ndirect\n0.026262 0.428533 0.292229 Sr\n0.996727 0.541682 0.729041 Sr\n0.501933 0.954971 0.247402 Sr\n0.501700 0.036863 0.745876 Sr\n0.868416 0.600773 0.051807 Li\n0.004595 0.988656 0.500694 Sm\n0.461466 0.498089 0.995442 Sm\n0.992274 0.020238 0.999438 Ta\n0.511450 0.495831 0.497405 Ta\n0.916507 0.032486 0.234195 O\n0.078239 0.976464 0.769105 O\n0.598365 0.532437 0.260251 O\n0.417453 0.464634 0.730530 O\n0.150970 0.714410 0.045396 O\n0.825402 0.306266 0.960855 O\n0.321411 0.221621 0.451527 O\n0.694605 0.766207 0.549770 O\n0.281911 0.175447 0.042068 O\n0.705116 0.826141 0.965881 O\n0.233569 0.684430 0.465603 O\n0.786628 0.306739 0.535796 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Sm",
"Ta",
"O"
],
"chemical_system": "Li-O-Sm-Sr-Ta",
"density": 6.601596343959747,
"density_atomic": 0.06888203215052609,
"volume": 304.8690543001004,
"volume_molar": 8.74268742077756,
"formula_full": "Sr4 Li1 Sm2 Ta2 O12",
"formula_reduced": "Sr4LiSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.17058979,
"energy_per_atom": -8.10336141857143,
"energy_above_hull": null,
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"energy_uncorrected": -161.92658979,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0024573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.815000Z",
"spacegroup": 1
},
{
"id": "mp-1236383",
"created_at": "2022-09-04T14:45:39.333474Z",
"structure_string": "Sr4 Li1 Sm2 Ta2 O12\n1.0\n4.893927 0.060288 -3.440303\n0.005082 6.097094 -0.099009\n4.868572 -0.109990 6.943824\nSr Li Sm Ta O\n4 1 2 2 12\ndirect\n0.966628 0.446790 0.243258 Sr\n0.987376 0.534232 0.741644 Sr\n0.527773 0.070927 0.218036 Sr\n0.506799 0.040322 0.744420 Sr\n0.320329 0.695788 0.268612 Li\n0.006147 0.986798 0.499853 Sm\n0.499584 0.518664 0.987176 Sm\n0.008438 0.002529 0.997395 Ta\n0.497282 0.481674 0.509780 Ta\n0.935173 0.043618 0.234586 O\n0.085329 0.949706 0.769138 O\n0.554864 0.492204 0.264817 O\n0.404907 0.470775 0.732832 O\n0.196833 0.738841 0.071387 O\n0.802695 0.270279 0.963304 O\n0.326856 0.193881 0.467800 O\n0.687054 0.745897 0.546780 O\n0.269759 0.206511 0.019657 O\n0.731672 0.812736 0.964186 O\n0.203526 0.653129 0.460894 O\n0.772643 0.290532 0.544445 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Li-O-Sm-Sr-Ta",
"density": 6.508395890415074,
"density_atomic": 0.06790956484064857,
"volume": 309.2347896688339,
"volume_molar": 8.867883006070056,
"formula_full": "Sr4 Li1 Sm2 Ta2 O12",
"formula_reduced": "Sr4LiSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.04175793,
"energy_per_atom": -8.097226568095238,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:14.469000Z",
"spacegroup": 1
},
{
"id": "mp-1235020",
"created_at": "2022-09-04T14:42:44.263460Z",
"structure_string": "Sr4 Li1 Sm2 Ta2 O12\n1.0\n4.844168 0.041125 -3.432686\n0.036708 6.092048 -0.019673\n4.836518 0.006518 6.954227\nSr Li Sm Ta O\n4 1 2 2 12\ndirect\n0.016750 0.451021 0.247180 Sr\n0.997630 0.591146 0.751510 Sr\n0.489278 0.942136 0.247428 Sr\n0.466782 0.008849 0.743436 Sr\n0.863948 0.200321 0.749613 Li\n0.997387 0.991374 0.483946 Sm\n0.502694 0.488641 0.999546 Sm\n0.997756 0.996093 0.008616 Ta\n0.501355 0.491004 0.501064 Ta\n0.902166 0.032474 0.229823 O\n0.066432 0.979701 0.762770 O\n0.589428 0.516597 0.270623 O\n0.410948 0.473502 0.732064 O\n0.186833 0.723570 0.043911 O\n0.826182 0.285591 0.948948 O\n0.315929 0.218587 0.452695 O\n0.687282 0.768700 0.545741 O\n0.276258 0.180857 0.044203 O\n0.718344 0.813995 0.958047 O\n0.227858 0.688287 0.456422 O\n0.781678 0.303387 0.556788 O\n",
"nsites": 21,
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"elements": [
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],
"chemical_system": "Li-O-Sm-Sr-Ta",
"density": 6.569627326416639,
"density_atomic": 0.06854846269558056,
"volume": 306.3526033145293,
"volume_molar": 8.7852309492978,
"formula_full": "Sr4 Li1 Sm2 Ta2 O12",
"formula_reduced": "Sr4LiSm2Ta2O12",
"formula_anonymous": "AB2C2D4E12",
"energy": -170.11410041,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:11.661000Z",
"spacegroup": 1
},
{
"id": "mp-1235837",
"created_at": "2022-09-04T14:41:48.720080Z",
"structure_string": "Sr4 Li1 Tb2 Ru2 O12\n1.0\n5.746643 -0.043344 -0.076923\n-0.042357 6.055827 0.083083\n-0.073230 0.116410 8.314321\nSr Li Tb Ru O\n4 1 2 2 12\ndirect\n0.982817 0.446958 0.742772 Sr\n0.511647 0.941379 0.753049 Sr\n0.463110 0.096315 0.281818 Sr\n0.041537 0.552403 0.247970 Sr\n0.648153 0.787777 0.143529 Li\n0.502071 0.462550 0.984178 Tb\n0.990115 0.000638 0.502270 Tb\n0.011770 0.990674 0.999992 Ru\n0.497841 0.511843 0.499885 Ru\n0.728753 0.179396 0.955893 O\n0.769054 0.703808 0.548137 O\n0.304736 0.807047 0.048541 O\n0.217199 0.309206 0.460168 O\n0.814504 0.709164 0.960049 O\n0.689666 0.233968 0.540319 O\n0.192126 0.265467 0.051074 O\n0.302062 0.782544 0.459723 O\n0.415855 0.517708 0.731270 O\n0.082607 0.020969 0.768251 O\n0.579879 0.502681 0.258986 O\n0.900332 0.958755 0.234002 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Tb",
"Ru",
"O"
],
"chemical_system": "Li-O-Ru-Sr-Tb",
"density": 6.139503320673622,
"density_atomic": 0.07260414719907965,
"volume": 289.2396758330935,
"volume_molar": 8.294485910684092,
"formula_full": "Sr4 Li1 Tb2 Ru2 O12",
"formula_reduced": "Sr4LiTb2(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -153.31580325,
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"updated_at": "2021-11-28T01:35:40.322000Z",
"spacegroup": 1
},
{
"id": "mp-1235121",
"created_at": "2022-09-04T14:48:30.496929Z",
"structure_string": "Sr4 Li1 Tb2 Ru2 O12\n1.0\n5.948957 -0.041844 -0.025732\n-0.043145 5.896546 0.002136\n-0.001244 0.003667 8.321602\nSr Li Tb Ru O\n4 1 2 2 12\ndirect\n0.989277 0.469212 0.757434 Sr\n0.505359 0.959170 0.751704 Sr\n0.545742 0.964434 0.273162 Sr\n0.996173 0.573863 0.246357 Sr\n0.180216 0.181381 0.234238 Li\n0.496840 0.490993 0.999297 Tb\n0.003551 0.999189 0.513703 Tb\n0.996502 0.002071 0.994689 Ru\n0.497923 0.493112 0.499113 Ru\n0.723013 0.190670 0.961828 O\n0.759343 0.708419 0.536257 O\n0.276772 0.820049 0.040404 O\n0.235854 0.286162 0.440407 O\n0.803370 0.723304 0.964158 O\n0.697873 0.226765 0.537004 O\n0.171406 0.300808 0.035273 O\n0.292574 0.761033 0.467928 O\n0.422234 0.503676 0.732724 O\n0.078698 0.022871 0.767400 O\n0.572973 0.502239 0.263777 O\n0.941807 0.987247 0.240956 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.07194432286599343,
"volume": 291.8923851589443,
"volume_molar": 8.37055728666332,
"formula_full": "Sr4 Li1 Tb2 Ru2 O12",
"formula_reduced": "Sr4LiTb2(RuO6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -153.15268277,
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"updated_at": "2021-11-28T01:39:51.767000Z",
"spacegroup": 1
},
{
"id": "mp-1235116",
"created_at": "2022-09-04T14:48:29.862465Z",
"structure_string": "Sr4 Li1 Tb2 Ru2 O12\n1.0\n5.840091 0.000850 -0.141222\n0.000784 5.962943 -0.039225\n-0.167091 -0.056521 8.344451\nSr Li Tb Ru O\n4 1 2 2 12\ndirect\n0.942535 0.430080 0.790274 Sr\n0.513088 0.952718 0.742961 Sr\n0.482141 0.043298 0.243319 Sr\n0.001353 0.547974 0.233894 Sr\n0.151671 0.583952 0.560344 Li\n0.476774 0.499810 0.996792 Tb\n0.008847 0.019427 0.494895 Tb\n0.986009 0.994765 0.000887 Ru\n0.529508 0.499964 0.492285 Ru\n0.709249 0.198419 0.962946 O\n0.825727 0.677343 0.540487 O\n0.252008 0.790933 0.041752 O\n0.232730 0.316902 0.449184 O\n0.780882 0.726105 0.962426 O\n0.700740 0.222168 0.545676 O\n0.183146 0.271443 0.041261 O\n0.325796 0.791986 0.458267 O\n0.418390 0.526005 0.723305 O\n0.062909 0.015418 0.770184 O\n0.581836 0.481475 0.263602 O\n0.917994 0.982731 0.232135 O\n",
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],
"chemical_system": "Li-O-Ru-Sr-Tb",
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"density_atomic": 0.07230543574032798,
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"volume_molar": 8.328752462854164,
"formula_full": "Sr4 Li1 Tb2 Ru2 O12",
"formula_reduced": "Sr4LiTb2(RuO6)2",
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"updated_at": "2021-11-28T01:39:51.976000Z",
"spacegroup": 1
},
{
"id": "mp-1235183",
"created_at": "2022-09-04T14:44:21.615717Z",
"structure_string": "Sr4 Li1 Y2 Ru2 O12\n1.0\n5.935658 -0.036442 -0.029626\n-0.037234 5.911795 0.005623\n-0.009514 0.007772 8.286046\nSr Li Y Ru O\n4 1 2 2 12\ndirect\n0.498086 0.577753 0.245744 Sr\n0.042576 0.969382 0.270907 Sr\n0.007307 0.958350 0.752604 Sr\n0.487465 0.467015 0.757461 Sr\n0.673340 0.184107 0.235347 Li\n0.503605 0.998219 0.513755 Y\n0.996825 0.491625 0.000086 Y\n0.496543 0.001844 0.994098 Ru\n0.998590 0.492981 0.499472 Ru\n0.923339 0.503194 0.731495 O\n0.580103 0.022310 0.767213 O\n0.074296 0.501389 0.265132 O\n0.440334 0.986374 0.241212 O\n0.791877 0.761470 0.466765 O\n0.675490 0.299092 0.035623 O\n0.200672 0.226762 0.538945 O\n0.300272 0.723388 0.962868 O\n0.223580 0.192006 0.962532 O\n0.260209 0.708485 0.536469 O\n0.776266 0.815754 0.039467 O\n0.736724 0.285168 0.440615 O\n",
"nsites": 21,
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"density_atomic": 0.0722276314744161,
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"formula_full": "Sr4 Li1 Y2 Ru2 O12",
"formula_reduced": "Sr4LiY2(RuO6)2",
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"updated_at": "2021-11-28T01:36:27.444000Z",
"spacegroup": 1
},
{
"id": "mp-1235258",
"created_at": "2022-09-04T14:46:06.475907Z",
"structure_string": "Sr4 Li1 Y2 Ru2 O12\n1.0\n5.830248 0.002603 -0.138911\n0.002712 5.951601 0.039900\n-0.165810 0.057210 8.327530\nSr Li Y Ru O\n4 1 2 2 12\ndirect\n0.512312 0.546700 0.243631 Sr\n0.943699 0.069372 0.290665 Sr\n0.001681 0.953564 0.733892 Sr\n0.482459 0.457120 0.743448 Sr\n0.151211 0.915814 0.060166 Li\n0.477178 0.000236 0.496920 Y\n0.008982 0.480724 0.994861 Y\n0.529329 0.000334 0.992317 Ru\n0.986320 0.505310 0.500758 Ru\n0.918958 0.517091 0.732592 O\n0.581591 0.017810 0.763386 O\n0.062339 0.484891 0.269659 O\n0.417012 0.975132 0.223702 O\n0.780045 0.773470 0.462179 O\n0.700967 0.277747 0.045268 O\n0.184247 0.228738 0.540958 O\n0.325610 0.707229 0.958791 O\n0.231756 0.183489 0.949029 O\n0.252441 0.709597 0.541190 O\n0.825826 0.822084 0.040328 O\n0.709370 0.300630 0.463134 O\n",
"nsites": 21,
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"elements": [
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"density_atomic": 0.07271240157742295,
"volume": 288.8090551876429,
"volume_molar": 8.282137062393303,
"formula_full": "Sr4 Li1 Y2 Ru2 O12",
"formula_reduced": "Sr4LiY2(RuO6)2",
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"updated_at": "2021-11-28T01:37:16.541000Z",
"spacegroup": 1
}
]
}