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{
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{
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},
{
"id": "mp-774815",
"created_at": "2022-09-04T14:43:53.507306Z",
"structure_string": "Na9 Li7 V16 O48\n1.0\n4.637630 5.207261 0.000000\n-4.637630 5.207261 0.000000\n0.000000 2.608013 22.365797\nNa Li V O\n9 7 16 48\ndirect\n0.522883 0.477117 0.000000 Na\n0.227125 0.023568 0.874758 Na\n0.023599 0.976401 0.500000 Na\n0.726403 0.523603 0.374995 Na\n0.273670 0.226362 0.250046 Na\n0.976432 0.772875 0.125242 Na\n0.773638 0.726330 0.749954 Na\n0.895938 0.104062 0.000000 Na\n0.476397 0.273597 0.625005 Na\n0.100860 0.649140 0.625002 Li\n0.850770 0.399769 0.874723 Li\n0.399142 0.600858 0.500000 Li\n0.350860 0.899140 0.374998 Li\n0.649144 0.850893 0.249997 Li\n0.600231 0.149230 0.125277 Li\n0.149107 0.350856 0.750003 Li\n0.011790 0.567009 0.999646 V\n0.319228 0.510155 0.874643 V\n0.239771 0.431123 0.375258 V\n0.181129 0.739752 0.250281 V\n0.489845 0.680772 0.125357 V\n0.069961 0.260498 0.125484 V\n0.432991 0.988210 0.000354 V\n0.260248 0.818871 0.749719 V\n0.739502 0.930039 0.874516 V\n0.568877 0.760229 0.624742 V\n0.931122 0.489794 0.500256 V\n0.510206 0.068878 0.499744 V\n0.818851 0.010196 0.374755 V\n0.760084 0.318901 0.249826 V\n0.681099 0.239916 0.750174 V\n0.989804 0.181149 0.625245 V\n0.094620 0.470439 0.072081 O\n0.028024 0.405868 0.427957 O\n0.222859 0.594924 0.946889 O\n0.155854 0.528023 0.302967 O\n0.538230 0.395306 0.887336 O\n0.344279 0.722027 0.822023 O\n0.074646 0.640344 0.525048 O\n0.277973 0.655721 0.177977 O\n0.604694 0.461770 0.112664 O\n0.038020 0.895480 0.387347 O\n0.390350 0.574632 0.400045 O\n0.109688 0.675329 0.724946 O\n0.405076 0.777141 0.053111 O\n0.857480 0.431482 0.973615 O\n0.218287 0.107039 0.986497 O\n0.645378 0.538072 0.262367 O\n0.324671 0.890312 0.275054 O\n0.425368 0.609650 0.599955 O\n0.529561 0.905380 0.927919 O\n0.104520 0.961980 0.612653 O\n0.175310 0.359665 0.849995 O\n0.854719 0.711122 0.862358 O\n0.288878 0.145281 0.137642 O\n0.640335 0.824690 0.150005 O\n0.359656 0.925354 0.474952 O\n0.711959 0.604537 0.487651 O\n0.145571 0.038021 0.762313 O\n0.824645 0.390310 0.775033 O\n0.892961 0.781713 0.013503 O\n0.471977 0.844146 0.697033 O\n0.568518 0.142520 0.026385 O\n0.675315 0.859706 0.349952 O\n0.354518 0.211969 0.362646 O\n0.788031 0.645482 0.637354 O\n0.140294 0.324685 0.650048 O\n0.594132 0.971976 0.572043 O\n0.891454 0.074887 0.897582 O\n0.609690 0.175355 0.224967 O\n0.961979 0.854429 0.237687 O\n0.395463 0.288041 0.512349 O\n0.721974 0.094123 0.447051 O\n0.925113 0.108546 0.102418 O\n0.654993 0.027716 0.802607 O\n0.461928 0.354622 0.737633 O\n0.844115 0.221980 0.322077 O\n0.778020 0.155885 0.677923 O\n0.972284 0.345007 0.197393 O\n0.905877 0.278026 0.552949 O\n",
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"formula_full": "Na9 Li7 V16 O48",
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"spacegroup": 5
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{
"id": "mp-1038887",
"created_at": "2022-09-04T14:43:53.524204Z",
"structure_string": "Ce1 Mg1\n1.0\n5.998397 -1.552547 0.000000\n5.998397 1.552547 0.000000\n5.596556 0.000000 2.658896\nCe Mg\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mg\n",
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},
{
"id": "mp-998525",
"created_at": "2022-09-04T14:43:53.533725Z",
"structure_string": "Ca1 Tc1 O3\n1.0\n2.781459 2.787520 0.000000\n-2.781459 2.787520 0.000000\n0.000000 0.013433 3.938687\nCa Tc O\n1 1 3\ndirect\n0.995082 0.995082 0.998347 Ca\n0.498210 0.498210 0.486799 Tc\n0.497044 0.998390 0.483413 O\n0.500773 0.500773 0.986287 O\n0.998390 0.497044 0.483413 O\n",
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{
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"structure_string": "Li1 In1 Hg2\n1.0\n-5.780514 5.799187 8.289156\n5.780514 -5.799187 8.289156\n5.780514 5.799187 -8.289156\nLi In Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 In\n0.000000 0.233308 0.233308 Hg\n0.000000 0.766692 0.766692 Hg\n",
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{
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"structure_string": "U1 Si2 Ni10\n1.0\n-2.398072 3.928594 4.113965\n2.398072 -3.928594 4.113965\n2.398072 3.928594 -4.113965\nU Si Ni\n1 2 10\ndirect\n0.000000 0.000000 0.000000 U\n0.749298 0.249298 0.500000 Si\n0.250702 0.750702 0.500000 Si\n0.353235 0.353235 0.000000 Ni\n0.646765 0.646765 0.000000 Ni\n0.659712 0.000000 0.659712 Ni\n0.340288 0.000000 0.340288 Ni\n0.179782 0.500000 0.679782 Ni\n0.820218 0.500000 0.320218 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.969124 0.000000 0.000000\n1.143923 7.708141 0.000000\n0.067866 0.234114 12.580470\nLi Mn Co O\n9 2 5 16\ndirect\n0.198250 0.621937 0.057404 Li\n0.937941 0.125888 0.311391 Li\n0.685007 0.625143 0.565252 Li\n0.794096 0.381326 0.932269 Li\n0.556535 0.876232 0.188867 Li\n0.309462 0.375451 0.438349 Li\n0.449487 0.112875 0.811585 Li\n0.067938 0.871779 0.696977 Li\n0.606848 0.759097 0.870849 Li\n0.009366 0.993020 0.996498 Mn\n0.500399 0.001131 0.501358 Mn\n0.744360 0.499981 0.246254 Co\n0.243587 0.510764 0.755475 Co\n0.383166 0.247284 0.124501 Co\n0.130145 0.747399 0.375864 Co\n0.868251 0.252931 0.629456 Co\n0.574583 0.834866 0.028271 O\n0.330957 0.319877 0.269260 O\n0.134546 0.815082 0.524432 O\n0.224386 0.549754 0.891922 O\n0.003463 0.071752 0.148334 O\n0.717149 0.567909 0.398102 O\n0.878668 0.321180 0.774106 O\n0.454613 0.069103 0.650415 O\n0.749243 0.427157 0.096134 O\n0.543251 0.930905 0.350811 O\n0.288221 0.434685 0.608426 O\n0.439471 0.166635 0.979797 O\n0.157570 0.679505 0.223516 O\n0.862440 0.190534 0.477139 O\n0.022732 0.946913 0.855407 O\n0.633871 0.671906 0.721575 O\n",
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{
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"structure_string": "Sr1 Li1 U2 O6\n1.0\n3.267984 0.000523 2.306645\n0.068704 5.721727 10.303802\n0.047414 0.005678 6.866039\nSr Li U O\n1 1 2 6\ndirect\n0.998667 0.694630 0.957997 Sr\n0.498510 0.363952 0.452171 Li\n0.996736 0.989279 0.016218 U\n0.004162 0.334655 0.997378 U\n0.251611 0.312286 0.280460 O\n0.230567 0.652310 0.290547 O\n0.731687 0.033556 0.718673 O\n0.271698 0.032952 0.179326 O\n0.748155 0.311580 0.784678 O\n0.768205 0.652578 0.752553 O\n",
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"updated_at": "2021-11-28T01:36:15.189000Z",
"spacegroup": 2
},
{
"id": "mp-1104501",
"created_at": "2022-09-04T14:43:55.187771Z",
"structure_string": "K3 Yb1 V2 O8\n1.0\n-3.001462 -5.203482 0.000003\n-3.003376 5.204583 -0.000547\n-0.000643 0.000701 -7.793823\nK Yb V O\n3 1 2 8\ndirect\n0.666658 0.333300 0.308667 K\n0.333342 0.666700 0.691333 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Yb\n0.666484 0.333355 0.756173 V\n0.333516 0.666645 0.243827 V\n0.666458 0.333386 0.977263 O\n0.333542 0.666614 0.022737 O\n0.824579 0.649229 0.679507 O\n0.350642 0.175357 0.679408 O\n0.824484 0.175274 0.679539 O\n0.175421 0.350771 0.320493 O\n0.649358 0.824643 0.320592 O\n0.175516 0.824726 0.320461 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Yb",
"V",
"O"
],
"chemical_system": "K-O-V-Yb",
"density": 3.546815254635563,
"density_atomic": 0.057482575907290195,
"volume": 243.55206389114616,
"volume_molar": 10.476462936721397,
"formula_full": "K3 Yb1 V2 O8",
"formula_reduced": "K3YbV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -97.70610514,
"energy_per_atom": -6.979007510000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:25.021000Z",
"spacegroup": 164
},
{
"id": "mp-540743",
"created_at": "2022-09-04T14:43:55.601923Z",
"structure_string": "Th2 Zn17\n1.0\n5.137005 -4.543865 0.000000\n5.137005 4.543865 0.000000\n1.117794 0.000000 6.766540\nTh Zn\n2 17\ndirect\n0.337008 0.337008 0.337008 Th\n0.662992 0.662992 0.662992 Th\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.706814 0.293186 0.000000 Zn\n0.293186 0.000000 0.706814 Zn\n0.000000 0.706814 0.293186 Zn\n0.293186 0.706814 0.000000 Zn\n0.706814 0.000000 0.293186 Zn\n0.000000 0.293186 0.706814 Zn\n0.161090 0.649478 0.649478 Zn\n0.649478 0.649478 0.161090 Zn\n0.649478 0.161090 0.649478 Zn\n0.350522 0.838910 0.350522 Zn\n0.838910 0.350522 0.350522 Zn\n0.350522 0.350522 0.838910 Zn\n0.098578 0.098578 0.098578 Zn\n0.901422 0.901422 0.901422 Zn\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Th",
"Zn"
],
"chemical_system": "Th-Zn",
"density": 8.284785671938211,
"density_atomic": 0.06014804881914937,
"volume": 315.8872211653682,
"volume_molar": 10.012196369174202,
"formula_full": "Th2 Zn17",
"formula_reduced": "Th2Zn17",
"formula_anonymous": "A2B17",
"energy": -40.55681218,
"energy_per_atom": -2.134569062105263,
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"updated_at": "2021-11-28T01:36:27.572000Z",
"spacegroup": 166
}
]
}