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{
"id": "jvasp-10149",
"created_at": "2022-09-04T14:37:14.411903Z",
"updated_at": "2022-09-04T14:37:14.411923Z",
"structure_string": "K2 Tc2 O8\n1.0\n5.231635 0.000000 -2.097153\n-0.840664 5.163650 -2.097153\n-0.033096 -0.038919 7.491529\nK Tc O\n2 2 8\ndirect\n0.374999 0.125000 0.750000 K\n0.625000 0.875000 0.250001 K\n0.874999 0.625000 0.750000 Tc\n0.125000 0.375000 0.250000 Tc\n0.917432 0.326090 0.595216 O\n0.269124 0.417433 0.095216 O\n0.826090 0.177783 0.095216 O\n0.677782 0.769124 0.595216 O\n0.322217 0.230876 0.404785 O\n0.173909 0.822217 0.904785 O\n0.730875 0.582567 0.904785 O\n0.082567 0.673909 0.404785 O\n",
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{
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"structure_string": "K4 Cu4 O4\n1.0\n5.069267 0.000000 2.085535\n2.534634 6.586732 1.042767\n0.028597 0.000000 7.134140\nK Cu O\n4 4 4\ndirect\n0.250008 0.188726 0.811273 K\n0.250008 0.811273 0.188727 K\n0.938719 0.811273 0.811273 K\n0.561265 0.188726 0.188726 K\n0.890791 0.500000 0.218418 Cu\n0.609210 0.781581 0.500000 Cu\n0.609210 0.500000 0.781581 Cu\n0.890791 0.218418 0.499999 Cu\n0.470073 0.779908 0.779908 O\n0.750021 0.220091 0.779908 O\n0.750020 0.779908 0.220091 O\n0.029889 0.220091 0.220092 O\n",
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{
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"structure_string": "Ca1 Al1 O2\n1.0\n3.047310 -0.000000 -0.000000\n0.000000 3.047310 -0.000000\n0.000000 0.000000 5.346191\nCa Al O\n1 1 2\ndirect\n0.500000 0.500000 0.539018 Ca\n0.000000 0.000000 0.052363 Al\n0.000000 0.000000 0.387072 O\n0.500000 0.500000 0.031546 O\n",
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{
"id": "jvasp-88766",
"created_at": "2022-09-04T14:35:49.525453Z",
"updated_at": "2022-09-04T14:35:49.525480Z",
"structure_string": "Ba2 Fe2 Si8 O20\n1.0\n7.649498 -0.000013 -0.000022\n-0.000013 7.649516 -0.000014\n-0.000022 -0.000014 7.974351\nBa Fe Si O\n2 2 8 20\ndirect\n0.250000 0.750001 0.000001 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.750001 0.829142 Fe\n0.250001 0.250000 0.170859 Fe\n0.541245 0.958756 0.304057 Si\n0.458755 0.041245 0.695943 Si\n0.041244 0.458757 0.695945 Si\n0.041244 0.041244 0.695944 Si\n0.958757 0.958757 0.304056 Si\n0.458756 0.458757 0.695944 Si\n0.541245 0.541244 0.304057 Si\n0.958757 0.541244 0.304056 Si\n0.998710 0.750001 0.269702 O\n0.932391 0.932393 0.831563 O\n0.000001 0.000001 0.500000 O\n0.567611 0.567611 0.831562 O\n0.498712 0.250001 0.730301 O\n0.500000 0.000001 0.500000 O\n0.250001 0.498713 0.730300 O\n0.432391 0.432390 0.168437 O\n0.750000 0.501288 0.269701 O\n0.001291 0.250001 0.730300 O\n0.432391 0.067609 0.168438 O\n0.567610 0.932392 0.831562 O\n0.067610 0.432391 0.168438 O\n0.501289 0.750000 0.269700 O\n0.000000 0.500001 0.500001 O\n0.932391 0.567610 0.831563 O\n0.750001 0.998712 0.269701 O\n0.067610 0.067608 0.168436 O\n0.250000 0.001290 0.730300 O\n0.500000 0.500000 0.500000 O\n",
"nsites": 32,
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"elements": [
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{
"id": "jvasp-64063",
"created_at": "2022-09-04T14:36:02.533675Z",
"updated_at": "2022-09-04T14:36:02.533703Z",
"structure_string": "Ba1 Sr1 Ti1\n1.0\n-0.000000 4.089021 4.089021\n4.089021 -0.000000 4.089021\n4.089021 4.089021 0.000000\nBa Sr Ti\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ti\n",
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"volume": 136.7376206588655,
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{
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"created_at": "2022-09-04T14:38:20.295092Z",
"updated_at": "2022-09-04T14:38:20.295118Z",
"structure_string": "Mn2 Al12\n1.0\n4.977724 -0.005711 -0.000000\n-0.745516 4.921582 0.000000\n-0.000000 -0.000000 8.874366\nMn Al\n2 12\ndirect\n0.545103 0.545103 0.750000 Mn\n0.454896 0.454896 0.250000 Mn\n0.034006 0.398966 0.750000 Al\n0.965992 0.601034 0.250000 Al\n0.326730 0.673269 0.000000 Al\n0.673268 0.326731 0.500000 Al\n0.673268 0.326731 0.000000 Al\n0.326730 0.673269 0.500000 Al\n0.138654 0.138654 0.101407 Al\n0.861345 0.861346 0.601407 Al\n0.138654 0.138654 0.398593 Al\n0.861345 0.861346 0.898594 Al\n0.601033 0.965993 0.250000 Al\n0.398965 0.034006 0.750000 Al\n",
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"density": 3.312803056237772,
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"volume": 217.3688911695703,
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"formula_full": "Mn2 Al12",
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"spacegroup": 63
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{
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"created_at": "2022-09-04T14:37:55.321995Z",
"updated_at": "2022-09-04T14:37:55.322025Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
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{
"id": "jvasp-10267",
"created_at": "2022-09-04T14:38:11.463099Z",
"updated_at": "2022-09-04T14:38:11.463131Z",
"structure_string": "K10 As4 Au2\n1.0\n2.849213 -4.934982 -0.000000\n2.849213 4.934982 0.000000\n-0.000000 -0.000000 19.333929\nK As Au\n10 4 2\ndirect\n0.333333 0.666666 0.549702 K\n0.666666 0.333333 0.049702 K\n0.666666 0.333333 0.450298 K\n0.333333 0.666666 0.950298 K\n0.000000 0.000000 0.148006 K\n0.000000 0.000000 0.648006 K\n0.000000 0.000000 0.851994 K\n0.000000 0.000000 0.351994 K\n0.333333 0.666666 0.750000 K\n0.666666 0.333333 0.250000 K\n0.333333 0.666666 0.119724 As\n0.666666 0.333333 0.619724 As\n0.333333 0.666666 0.380276 As\n0.666666 0.333333 0.880276 As\n0.666666 0.333333 0.750000 Au\n0.333333 0.666666 0.250000 Au\n",
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{
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"created_at": "2022-09-04T14:38:44.485111Z",
"updated_at": "2022-09-04T14:38:44.485128Z",
"structure_string": "Mg1 O2\n1.0\n3.657324 -0.403643 -0.607463\n-0.905549 -2.864761 -0.034313\n-1.393719 4.853321 -2.078775\nMg O\n1 2\ndirect\n0.078824 0.195691 0.120916 Mg\n0.602495 0.356980 -0.061741 O\n0.555164 0.034457 0.303635 O\n",
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{
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"created_at": "2022-09-04T14:37:15.189832Z",
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"structure_string": "Sr2 Mg1 Cd1\n1.0\n-16.637530 0.000813 -9.604352\n-9.724919 -0.482094 -2.366942\n-8.560116 2.812468 -4.384441\nSr Mg Cd\n2 1 1\ndirect\n0.667660 0.000010 0.000009 Sr\n0.332340 -0.000009 -0.000010 Sr\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 -0.000000 Cd\n",
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{
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"structure_string": "Mg1 Si1 As1\n1.0\n0.000000 3.171899 3.171899\n3.171899 0.000000 3.171899\n3.171899 3.171899 -0.000000\nMg Si As\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 As\n",
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{
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"structure_string": "Li4 Cu2 P2\n1.0\n2.021854 -3.501954 0.000000\n2.021854 3.501954 -0.000000\n0.000000 0.000000 7.675461\nLi Cu P\n4 2 2\ndirect\n0.666666 0.333332 0.083720 Li\n0.333332 0.666666 0.583720 Li\n0.666666 0.333332 0.416280 Li\n0.333332 0.666666 0.916280 Li\n0.000000 0.000000 0.250000 Cu\n0.000000 0.000000 0.750000 Cu\n0.666666 0.333332 0.750000 P\n0.333332 0.666666 0.250000 P\n",
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