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{
"id": "mp-1211531",
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"structure_string": "Li3 Ta1 F6\n1.0\n-2.614935 -4.776681 2.121093\n-3.278502 5.390321 -0.173974\n2.866487 2.669133 -6.553214\nLi Ta F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ta\n0.595854 0.122732 0.759531 F\n0.404146 0.877268 0.240469 F\n0.203517 0.124108 0.850184 F\n0.796483 0.875892 0.149816 F\n0.578317 0.568368 0.794643 F\n0.421683 0.431632 0.205357 F\n",
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{
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"structure_string": "Al4 Tl4 O12\n1.0\n5.251260 0.000000 0.000000\n0.000000 5.360468 0.000000\n0.000000 0.000000 7.612391\nAl Tl O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.013078 0.960026 0.750000 Tl\n0.486922 0.460026 0.750000 Tl\n0.513078 0.539974 0.250000 Tl\n0.986922 0.039974 0.250000 Tl\n0.096818 0.466550 0.250000 O\n0.206586 0.209069 0.551349 O\n0.206586 0.209069 0.948651 O\n0.293414 0.709069 0.948651 O\n0.293414 0.709069 0.551349 O\n0.403182 0.966550 0.250000 O\n0.596818 0.033450 0.750000 O\n0.706586 0.290931 0.051349 O\n0.706586 0.290931 0.448651 O\n0.793414 0.790931 0.051349 O\n0.793414 0.790931 0.448651 O\n0.903182 0.533450 0.750000 O\n",
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"formula_full": "Al4 Tl4 O12",
"formula_reduced": "AlTlO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:19.593000Z",
"spacegroup": 62
},
{
"id": "mp-1110958",
"created_at": "2022-09-04T14:44:25.247599Z",
"structure_string": "K3 Ga1 I6\n1.0\n0.000000 6.145340 6.145340\n6.145340 0.000000 6.145340\n6.145340 6.145340 0.000000\nK Ga I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n0.771609 0.228391 0.228391 I\n0.228391 0.228391 0.771609 I\n0.228391 0.771609 0.771609 I\n0.228391 0.771609 0.228391 I\n0.771609 0.228391 0.771609 I\n0.771609 0.771609 0.228391 I\n",
"nsites": 10,
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"elements": [
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"Ga",
"I"
],
"chemical_system": "Ga-I-K",
"density": 3.3930743594772066,
"density_atomic": 0.021544293492381912,
"volume": 464.16003400325064,
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"formula_full": "K3 Ga1 I6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "mp-772968",
"created_at": "2022-09-04T14:44:25.254460Z",
"structure_string": "Li2 Tl2 P2 H2 O6\n1.0\n2.607304 7.208280 0.000000\n-2.607304 7.208280 0.000000\n0.000000 0.050069 5.450061\nLi Tl P H O\n2 2 2 2 6\ndirect\n0.701471 0.798567 0.814086 Li\n0.201433 0.298529 0.185914 Li\n0.891082 0.918098 0.251648 Tl\n0.081902 0.108918 0.748352 Tl\n0.582456 0.697699 0.311759 P\n0.302301 0.417544 0.688241 P\n0.578120 0.524686 0.233502 H\n0.475314 0.421880 0.766498 H\n0.793225 0.631326 0.147027 O\n0.661509 0.633547 0.584875 O\n0.288273 0.991212 0.273708 O\n0.008788 0.711727 0.726292 O\n0.366453 0.338491 0.415125 O\n0.368674 0.206775 0.852973 O\n",
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"elements": [
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"O"
],
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"density_atomic": 0.06833974560594369,
"volume": 204.85882521023584,
"volume_molar": 8.812062009601977,
"formula_full": "Li2 Tl2 P2 H2 O6",
"formula_reduced": "LiTlPHO3",
"formula_anonymous": "ABCDE3",
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"spacegroup": 5
},
{
"id": "mp-1211115",
"created_at": "2022-09-04T14:44:25.257448Z",
"structure_string": "Li2 Ca4 Te2 O12\n1.0\n5.762055 0.000000 0.000000\n0.000000 5.562172 0.000000\n0.000000 5.409046 7.779911\nLi Ca Te O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.058108 0.728588 0.755582 Ca\n0.941892 0.271412 0.244418 Ca\n0.558108 0.271412 0.744418 Ca\n0.441892 0.728588 0.255582 Ca\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.313196 0.670986 0.545299 O\n0.686804 0.329014 0.454701 O\n0.813196 0.329014 0.954701 O\n0.186804 0.670986 0.045299 O\n0.465841 0.856621 0.739958 O\n0.534159 0.143379 0.260042 O\n0.965841 0.143379 0.760042 O\n0.034159 0.856621 0.239958 O\n0.778453 0.762931 0.554757 O\n0.221547 0.237069 0.445243 O\n0.278453 0.237069 0.945243 O\n0.721547 0.762931 0.054757 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Ca-Li-O-Te",
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"density_atomic": 0.08021093022048921,
"volume": 249.34257644217132,
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"formula_full": "Li2 Ca4 Te2 O12",
"formula_reduced": "LiCa2TeO6",
"formula_anonymous": "ABC2D6",
"energy": -125.38149206,
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"updated_at": "2021-11-28T01:36:30.059000Z",
"spacegroup": 14
},
{
"id": "mp-1520778",
"created_at": "2022-09-04T14:44:25.260362Z",
"structure_string": "Ba1 Sr1 La1 Bi1 O6\n1.0\n0.000000 6.167052 -0.000000\n3.083526 -3.083526 4.449930\n6.167052 -0.000000 0.000000\nBa Sr La Bi O\n1 1 1 1 6\ndirect\n0.750000 0.500000 0.750000 Ba\n0.500000 -0.000000 0.500000 Sr\n0.250000 0.500000 0.250000 La\n-0.000000 0.000000 -0.000000 Bi\n0.762494 0.524987 0.237506 O\n0.237506 0.475013 0.762494 O\n0.883001 0.057200 0.656376 O\n0.174199 0.057200 0.286425 O\n0.286425 0.942800 0.883001 O\n0.656376 0.942800 0.174199 O\n",
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"O"
],
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"formula_full": "Ba1 Sr1 La1 Bi1 O6",
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"spacegroup": 82
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{
"id": "mp-1198510",
"created_at": "2022-09-04T14:44:25.262337Z",
"structure_string": "P8 H36 N4 O32\n1.0\n7.800339 0.000000 0.000000\n0.000000 9.726209 0.000000\n0.000000 2.159045 10.099558\nP H N O\n8 36 4 32\ndirect\n0.688887 0.305884 0.443991 P\n0.188887 0.194116 0.556009 P\n0.311113 0.694116 0.556009 P\n0.811113 0.805884 0.443991 P\n0.695207 0.195570 0.076070 P\n0.195207 0.304430 0.923930 P\n0.304793 0.804430 0.923930 P\n0.804793 0.695570 0.076070 P\n0.469927 0.333505 0.567349 H\n0.969927 0.166495 0.432651 H\n0.530073 0.666495 0.432651 H\n0.030073 0.833505 0.567349 H\n0.806723 0.514244 0.422368 H\n0.306723 0.985756 0.577632 H\n0.193277 0.485756 0.577632 H\n0.693277 0.014244 0.422368 H\n0.552694 0.264220 0.264717 H\n0.052694 0.235780 0.735283 H\n0.447306 0.735780 0.735283 H\n0.947306 0.764220 0.264717 H\n0.488414 0.183011 0.931194 H\n0.988414 0.316989 0.068806 H\n0.511586 0.816989 0.068806 H\n0.011586 0.683011 0.931194 H\n0.786039 0.977639 0.099285 H\n0.286039 0.522361 0.900715 H\n0.213961 0.022361 0.900715 H\n0.713961 0.477639 0.099285 H\n0.273630 0.919289 0.182967 H\n0.773630 0.580711 0.817033 H\n0.726370 0.080711 0.817033 H\n0.226370 0.419289 0.182967 H\n0.359029 0.063359 0.221179 H\n0.859029 0.436641 0.778821 H\n0.640971 0.936641 0.778821 H\n0.140971 0.563359 0.221179 H\n0.237057 0.950856 0.336022 H\n0.737057 0.549144 0.663978 H\n0.762943 0.049144 0.663978 H\n0.262943 0.450856 0.336022 H\n0.144287 0.052301 0.203194 H\n0.644287 0.447699 0.796806 H\n0.855713 0.947699 0.796806 H\n0.355713 0.552301 0.203194 H\n0.253061 0.996561 0.236710 N\n0.753061 0.503439 0.763290 N\n0.746939 0.003439 0.763290 N\n0.246939 0.496561 0.236710 N\n0.600808 0.332986 0.573586 O\n0.100808 0.167014 0.426414 O\n0.399192 0.667014 0.426414 O\n0.899192 0.832986 0.573586 O\n0.839155 0.415751 0.414547 O\n0.339155 0.084249 0.585453 O\n0.160845 0.584249 0.585453 O\n0.660845 0.915751 0.414547 O\n0.549641 0.333340 0.333911 O\n0.049641 0.166660 0.666089 O\n0.450359 0.666660 0.666089 O\n0.950359 0.833340 0.333911 O\n0.770250 0.161030 0.460463 O\n0.270250 0.338970 0.539537 O\n0.229750 0.838970 0.539537 O\n0.729750 0.661030 0.460463 O\n0.621582 0.189522 0.933461 O\n0.121582 0.310478 0.066539 O\n0.378418 0.810478 0.066539 O\n0.878418 0.689522 0.933461 O\n0.831823 0.073036 0.106952 O\n0.331823 0.426964 0.893048 O\n0.168177 0.926964 0.893048 O\n0.668177 0.573036 0.106952 O\n0.546459 0.176449 0.175478 O\n0.046459 0.323551 0.824522 O\n0.453541 0.823551 0.824522 O\n0.953541 0.676449 0.175478 O\n0.796599 0.330772 0.071672 O\n0.296599 0.169228 0.928328 O\n0.203401 0.669228 0.928328 O\n0.703401 0.830772 0.071672 O\n",
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},
{
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{
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{
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{
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{
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]
}