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{
"id": "mp-1218528",
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"structure_string": "Sr6 Cd8 Ga4\n1.0\n0.000000 4.966324 0.000000\n3.999513 -2.483161 -4.229168\n-12.121788 -2.483161 -12.804007\nSr Cd Ga\n6 8 4\ndirect\n0.556131 0.707408 0.904853 Sr\n0.218908 0.704377 0.233439 Sr\n0.887380 0.706158 0.568602 Sr\n0.779537 0.293877 0.765197 Sr\n0.444771 0.292639 0.096904 Sr\n0.112974 0.295300 0.430649 Sr\n0.799064 0.725443 0.372683 Cd\n0.466402 0.725508 0.707296 Cd\n0.921253 0.108449 0.234058 Cd\n0.588200 0.108686 0.567713 Cd\n0.254279 0.103851 0.904707 Cd\n0.536014 0.273657 0.298370 Cd\n0.202460 0.272833 0.632087 Cd\n0.875627 0.285289 0.965964 Cd\n0.737062 0.882811 0.091312 Ga\n0.409282 0.892107 0.426457 Ga\n0.075705 0.890910 0.760500 Ga\n0.134952 0.730696 0.039207 Ga\n",
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{
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"structure_string": "Sr6 Ce2\n1.0\n4.096618 -7.095551 0.000000\n4.096618 7.095551 0.000000\n0.000000 0.000000 6.489148\nSr Ce\n6 2\ndirect\n0.170558 0.341115 0.250000 Sr\n0.658885 0.829442 0.250000 Sr\n0.170558 0.829442 0.250000 Sr\n0.829442 0.658885 0.750000 Sr\n0.341115 0.170558 0.750000 Sr\n0.829442 0.170558 0.750000 Sr\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n",
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"formula_full": "Sr6 Ce2",
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"updated_at": "2021-11-28T01:35:11.761000Z",
"spacegroup": 194
},
{
"id": "mp-1218736",
"created_at": "2022-09-04T14:43:10.409909Z",
"structure_string": "Sr6 Ce2 Y4 Fe3 Cu3 O24\n1.0\n3.864144 0.000000 0.000000\n0.000000 3.864144 0.000000\n0.000000 0.000000 38.197114\nSr Ce Y Fe Cu O\n6 2 4 3 3 24\ndirect\n0.500000 0.500000 0.206463 Sr\n0.500000 0.500000 0.535572 Sr\n0.500000 0.500000 0.870200 Sr\n0.000000 0.000000 0.133117 Sr\n0.000000 0.000000 0.464052 Sr\n0.000000 0.000000 0.798665 Sr\n0.500000 0.500000 0.633130 Ce\n0.500000 0.500000 0.966617 Ce\n0.000000 0.000000 0.033210 Y\n0.000000 0.000000 0.363423 Y\n0.000000 0.000000 0.699425 Y\n0.500000 0.500000 0.302250 Y\n0.500000 0.500000 0.086180 Fe\n0.500000 0.500000 0.419035 Fe\n0.500000 0.500000 0.752527 Fe\n0.000000 0.000000 0.249148 Cu\n0.000000 0.000000 0.582467 Cu\n0.000000 0.000000 0.916433 Cu\n0.000000 0.500000 0.073596 O\n0.000000 0.500000 0.409362 O\n0.000000 0.500000 0.740598 O\n0.500000 0.000000 0.073596 O\n0.500000 0.000000 0.409362 O\n0.500000 0.000000 0.740598 O\n0.000000 0.500000 0.256808 O\n0.000000 0.500000 0.592983 O\n0.000000 0.500000 0.926001 O\n0.500000 0.000000 0.256808 O\n0.500000 0.000000 0.592983 O\n0.500000 0.000000 0.926001 O\n0.000000 0.500000 0.999624 O\n0.000000 0.500000 0.333337 O\n0.000000 0.500000 0.666479 O\n0.500000 0.000000 0.999624 O\n0.500000 0.000000 0.333337 O\n0.500000 0.000000 0.666479 O\n0.500000 0.500000 0.135794 O\n0.500000 0.500000 0.469308 O\n0.500000 0.500000 0.802418 O\n0.000000 0.000000 0.193956 O\n0.000000 0.000000 0.527033 O\n0.000000 0.000000 0.860003 O\n",
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"elements": [
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],
"chemical_system": "Ce-Cu-Fe-O-Sr-Y",
"density": 5.542659611195859,
"density_atomic": 0.07363972108218786,
"volume": 570.3443655513662,
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"formula_full": "Sr6 Ce2 Y4 Fe3 Cu3 O24",
"formula_reduced": "Sr6Ce2Y4Fe3(CuO8)3",
"formula_anonymous": "A2B3C3D4E6F24",
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"updated_at": "2021-11-28T01:36:03.736000Z",
"spacegroup": 99
},
{
"id": "mp-1218662",
"created_at": "2022-09-04T14:41:08.562472Z",
"structure_string": "Sr6 Ce2 Y4 Fe3 Cu3 O24\n1.0\n-3.862595 3.862595 0.000000\n-7.725831 -3.863236 0.001982\n-0.001922 3.860673 12.643239\nSr Ce Y Fe Cu O\n6 2 4 3 3 24\ndirect\n0.730865 0.645898 0.392372 Sr\n0.412713 0.282361 0.392214 Sr\n0.073824 0.963071 0.389282 Sr\n0.101943 0.686460 0.609654 Sr\n0.752046 0.386058 0.609850 Sr\n0.427395 0.036704 0.608505 Sr\n0.565787 0.464914 0.903510 Ce\n0.896426 0.803540 0.903609 Ce\n0.265540 0.868918 0.100002 Y\n0.602052 0.197481 0.098414 Y\n0.933869 0.532890 0.099374 Y\n0.231598 0.134589 0.902215 Y\n0.993482 0.253526 0.259510 Fe\n0.327356 0.586150 0.259137 Fe\n0.841761 0.078724 0.737754 Fe\n0.667274 0.916244 0.249209 Cu\n0.166309 0.415976 0.751407 Cu\n0.498174 0.752172 0.751480 Cu\n0.225872 0.639083 0.409174 O\n0.894922 0.300624 0.409533 O\n0.556936 0.971396 0.414731 O\n0.612080 0.693258 0.582580 O\n0.277814 0.362040 0.582332 O\n0.940789 0.029723 0.588700 O\n0.830494 0.334938 0.999615 O\n0.503458 0.997981 0.999208 O\n0.167330 0.666492 0.999369 O\n0.666810 0.666492 0.999369 O\n0.334953 0.334938 0.999615 O\n0.999353 0.997981 0.999208 O\n0.684498 0.407891 0.223518 O\n0.345544 0.077239 0.225243 O\n0.020743 0.739232 0.224983 O\n0.146382 0.927618 0.775443 O\n0.816672 0.591656 0.774530 O\n0.486429 0.256052 0.775816 O\n0.317142 0.591656 0.774530 O\n0.981704 0.256052 0.775816 O\n0.650556 0.927618 0.775443 O\n0.515040 0.739232 0.224983 O\n0.184092 0.407891 0.223518 O\n0.851975 0.077239 0.225243 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Ce-Cu-Fe-O-Sr-Y",
"density": 5.585302510729184,
"density_atomic": 0.0742062742259939,
"volume": 565.9898767062436,
"volume_molar": 8.115406443476296,
"formula_full": "Sr6 Ce2 Y4 Fe3 Cu3 O24",
"formula_reduced": "Sr6Ce2Y4Fe3(CuO8)3",
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"energy": -324.00244239000006,
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"updated_at": "2021-11-28T01:35:13.419000Z",
"spacegroup": 8
},
{
"id": "mp-862670",
"created_at": "2022-09-04T14:48:11.229172Z",
"structure_string": "Sr6 Co2 C6 N6\n1.0\n4.357838 -7.547997 0.000000\n4.357838 7.547997 0.000000\n0.000000 0.000000 5.433350\nSr Co C N\n6 2 6 6\ndirect\n0.307452 0.934613 0.750000 Sr\n0.065387 0.372839 0.750000 Sr\n0.934613 0.627161 0.250000 Sr\n0.692548 0.065387 0.250000 Sr\n0.627161 0.692548 0.750000 Sr\n0.372839 0.307452 0.250000 Sr\n0.666667 0.333333 0.750000 Co\n0.333333 0.666667 0.250000 Co\n0.451403 0.302925 0.750000 C\n0.697075 0.148478 0.750000 C\n0.302925 0.851522 0.250000 C\n0.548597 0.697075 0.250000 C\n0.851522 0.548597 0.750000 C\n0.148478 0.451403 0.250000 C\n0.295587 0.272479 0.750000 N\n0.727521 0.023108 0.750000 N\n0.272479 0.976892 0.250000 N\n0.023108 0.295587 0.250000 N\n0.704413 0.727521 0.250000 N\n0.976892 0.704413 0.750000 N\n",
"nsites": 20,
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"elements": [
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"C",
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],
"chemical_system": "C-Co-N-Sr",
"density": 3.7151017582157464,
"density_atomic": 0.0559537911732866,
"volume": 357.4377996668862,
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"formula_full": "Sr6 Co2 C6 N6",
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"spacegroup": 176
},
{
"id": "mp-1246731",
"created_at": "2022-09-04T14:48:09.057200Z",
"structure_string": "Sr6 Co2 N6\n1.0\n7.591787 -0.002088 0.000000\n-3.797702 6.575198 0.000000\n0.000000 0.000000 5.277654\nSr Co N\n6 2 6\ndirect\n0.916274 0.638012 0.250000 Sr\n0.721906 0.083853 0.250000 Sr\n0.361897 0.278284 0.250000 Sr\n0.083726 0.361988 0.750000 Sr\n0.278094 0.916147 0.750000 Sr\n0.638103 0.721716 0.750000 Sr\n0.666685 0.333352 0.750000 Co\n0.333315 0.666648 0.250000 Co\n0.885686 0.576750 0.750000 N\n0.691059 0.114186 0.750000 N\n0.423234 0.309066 0.750000 N\n0.114314 0.423250 0.250000 N\n0.308941 0.885814 0.250000 N\n0.576766 0.690934 0.250000 N\n",
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"density": 4.587043819574314,
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"formula_full": "Sr6 Co2 N6",
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},
{
"id": "mp-1284324",
"created_at": "2022-09-04T14:45:21.006362Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n4.802980 2.830165 3.679711\n-4.937572 2.843565 3.847576\n-0.057100 -5.585264 3.698245\nSr Co Ru O\n6 2 2 12\ndirect\n0.614432 0.891469 0.250624 Sr\n0.885310 0.248776 0.614833 Sr\n0.249931 0.608743 0.884320 Sr\n0.114663 0.751316 0.385159 Sr\n0.750923 0.391639 0.115798 Sr\n0.385601 0.108813 0.750098 Sr\n0.234054 0.254021 0.265983 Co\n0.766480 0.743669 0.733903 Co\n0.999501 0.000099 0.999872 Ru\n0.499852 0.500112 0.499660 Ru\n0.526922 0.213781 0.400682 O\n0.207814 0.409006 0.536802 O\n0.416799 0.555128 0.220365 O\n0.032117 0.907627 0.708233 O\n0.897977 0.714067 0.026660 O\n0.720448 0.060917 0.922306 O\n0.472859 0.786111 0.599506 O\n0.792089 0.591074 0.462504 O\n0.583842 0.445237 0.779045 O\n0.967231 0.092369 0.291900 O\n0.102022 0.286094 0.973216 O\n0.279131 0.939929 0.078531 O\n",
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"formula_full": "Sr6 Co2 Ru2 O12",
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},
{
"id": "mp-1191382",
"created_at": "2022-09-04T14:46:21.268305Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n4.871780 2.812723 3.721893\n-4.871780 2.812723 3.721893\n0.000000 -5.625447 3.721893\nSr Co Ru O\n6 2 2 12\ndirect\n0.612719 0.887281 0.250000 Sr\n0.887281 0.250000 0.612719 Sr\n0.250000 0.612719 0.887281 Sr\n0.112719 0.750000 0.387281 Sr\n0.750000 0.387281 0.112719 Sr\n0.387281 0.112719 0.750000 Sr\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.536951 0.212077 0.416365 O\n0.212077 0.416365 0.536951 O\n0.416365 0.536951 0.212077 O\n0.036951 0.916365 0.712077 O\n0.916365 0.712077 0.036951 O\n0.712077 0.036951 0.916365 O\n0.463049 0.787923 0.583635 O\n0.787923 0.583635 0.463049 O\n0.583635 0.463049 0.787923 O\n0.963049 0.083635 0.287923 O\n0.083635 0.287923 0.963049 O\n0.287923 0.963049 0.083635 O\n",
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{
"id": "mp-1272663",
"created_at": "2022-09-04T14:41:18.063735Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n4.790532 2.773946 3.653779\n-4.908948 2.803646 3.791304\n-0.034027 -5.657951 3.786265\nSr Co Ru O\n6 2 2 12\ndirect\n0.613364 0.888073 0.253687 Sr\n0.885825 0.248866 0.612571 Sr\n0.248767 0.613350 0.887072 Sr\n0.114358 0.752435 0.388145 Sr\n0.747918 0.386427 0.112916 Sr\n0.386906 0.112832 0.747225 Sr\n0.749740 0.742774 0.759560 Co\n0.243451 0.257653 0.241032 Co\n0.500836 0.499919 0.499044 Ru\n0.000529 0.998813 0.999823 Ru\n0.532775 0.213835 0.402075 O\n0.217572 0.413966 0.544851 O\n0.404637 0.539583 0.213296 O\n0.032924 0.902494 0.713319 O\n0.903883 0.712363 0.039251 O\n0.717015 0.048827 0.916957 O\n0.468828 0.786936 0.596813 O\n0.783624 0.584830 0.453998 O\n0.597543 0.462219 0.785912 O\n0.967779 0.096069 0.287318 O\n0.098890 0.286208 0.961353 O\n0.282835 0.951528 0.083781 O\n",
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{
"id": "mp-1274523",
"created_at": "2022-09-04T14:41:09.749968Z",
"structure_string": "Sr6 Co2 Ru2 O12\n1.0\n4.906773 2.844064 3.825303\n-4.820449 2.841674 3.718636\n0.041449 -5.573296 3.687977\nSr Co Ru O\n6 2 2 12\ndirect\n0.610521 0.883824 0.249269 Sr\n0.890429 0.250276 0.613012 Sr\n0.247796 0.613549 0.887751 Sr\n0.109281 0.747620 0.385708 Sr\n0.752249 0.385104 0.113927 Sr\n0.390409 0.117689 0.752718 Sr\n0.741296 0.735801 0.765401 Co\n0.261273 0.252471 0.243695 Co\n0.499604 0.503953 0.500132 Ru\n0.000366 0.000253 0.997075 Ru\n0.543375 0.221249 0.407311 O\n0.213674 0.406654 0.531654 O\n0.409072 0.541898 0.211773 O\n0.058735 0.920712 0.717586 O\n0.904514 0.709759 0.031353 O\n0.713923 0.030190 0.898218 O\n0.450914 0.783185 0.588266 O\n0.786485 0.596277 0.469099 O\n0.591358 0.461044 0.790668 O\n0.943735 0.081569 0.279062 O\n0.095990 0.288031 0.967188 O\n0.285001 0.968892 0.099134 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Co",
"Ru",
"O"
],
"chemical_system": "Co-O-Ru-Sr",
"density": 5.623294921079561,
"density_atomic": 0.07179341246947678,
"volume": 306.43480011976555,
"volume_molar": 8.388152273107696,
"formula_full": "Sr6 Co2 Ru2 O12",
"formula_reduced": "Sr3CoRuO6",
"formula_anonymous": "ABC3D6",
"energy": -154.00966100000002,
"energy_per_atom": -7.000439136363638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.489661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3124338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.053000Z",
"spacegroup": 1
},
{
"id": "mp-1218557",
"created_at": "2022-09-04T14:40:28.209701Z",
"structure_string": "Sr6 Co2 Sb4 O18\n1.0\n-2.848970 4.091339 8.565089\n2.848970 -4.091339 8.565089\n2.848970 4.091339 -8.565089\nSr Co Sb O\n6 2 4 18\ndirect\n0.583928 0.326353 0.257575 Sr\n0.931222 0.673647 0.257575 Sr\n0.230830 0.000000 0.230830 Sr\n0.416072 0.673647 0.742425 Sr\n0.769170 0.000000 0.769170 Sr\n0.068778 0.326353 0.742425 Sr\n0.833060 0.833060 0.000000 Co\n0.166940 0.166940 0.000000 Co\n0.000000 0.500000 0.500000 Sb\n0.332854 0.832854 0.500000 Sb\n0.667146 0.167146 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.745361 0.500000 0.245361 O\n0.100202 0.838286 0.261916 O\n0.423630 0.161714 0.261916 O\n0.254639 0.500000 0.754639 O\n0.576370 0.838286 0.738084 O\n0.899798 0.161714 0.738084 O\n0.919288 0.664177 0.744890 O\n0.252382 0.000967 0.748585 O\n0.580794 0.333676 0.752882 O\n0.919288 0.174398 0.255110 O\n0.252382 0.503797 0.251415 O\n0.580794 0.827912 0.247118 O\n0.080712 0.825602 0.744890 O\n0.419206 0.172088 0.752882 O\n0.747618 0.496203 0.748585 O\n0.080712 0.335823 0.255110 O\n0.419206 0.666324 0.247118 O\n0.747618 0.999033 0.251415 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb-Sr",
"density": 5.898867110033081,
"density_atomic": 0.07512353943628215,
"volume": 399.342206518973,
"volume_molar": 8.016316596887483,
"formula_full": "Sr6 Co2 Sb4 O18",
"formula_reduced": "Sr3CoSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -203.13240573,
"energy_per_atom": -6.771080190999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.49040573,
"band_gap": 0.6048,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.153000Z",
"spacegroup": 71
},
{
"id": "mp-1291920",
"created_at": "2022-09-04T14:45:07.207079Z",
"structure_string": "Sr6 Co4 Cl4 O8\n1.0\n4.220107 0.000367 -0.000463\n2.108952 1.955270 11.324913\n-0.000558 -7.852427 0.005778\nSr Co Cl O\n6 4 4 8\ndirect\n0.999595 0.000021 0.499953 Sr\n0.000326 0.000020 0.000048 Sr\n0.148322 0.703369 0.420647 Sr\n0.149810 0.700156 0.930376 Sr\n0.851540 0.296612 0.579312 Sr\n0.850365 0.299875 0.069705 Sr\n0.416150 0.167678 0.292102 Co\n0.583772 0.832306 0.707903 Co\n0.425762 0.148485 0.787672 Co\n0.574161 0.851574 0.212418 Co\n0.304236 0.391597 0.351499 Cl\n0.293768 0.412703 0.847192 Cl\n0.695831 0.608434 0.648522 Cl\n0.706395 0.587209 0.152741 Cl\n0.079165 0.841802 0.710732 O\n0.077850 0.844352 0.210670 O\n0.574998 0.850052 0.456613 O\n0.576285 0.847650 0.967195 O\n0.920860 0.158198 0.289252 O\n0.922175 0.155627 0.789338 O\n0.424907 0.149885 0.543270 O\n0.423725 0.152396 0.032839 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Co",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O-Sr",
"density": 4.56237505452549,
"density_atomic": 0.05861333097893713,
"volume": 375.34123436707193,
"volume_molar": 10.274353392684802,
"formula_full": "Sr6 Co4 Cl4 O8",
"formula_reduced": "Sr3Co2(ClO2)2",
"formula_anonymous": "A2B2C3D4",
"energy": -136.90050237,
"energy_per_atom": -6.222750107727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.39650237,
"band_gap": 0.1107999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0013351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.304000Z",
"spacegroup": 12
}
]
}