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{
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"formula_full": "Li12 Sn10 P16 O56",
"formula_reduced": "Li6Sn5(P2O7)4",
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"spacegroup": 2
},
{
"id": "mp-756967",
"created_at": "2022-09-04T14:44:50.651689Z",
"structure_string": "Li4 Cr2 O8\n1.0\n5.068250 0.000000 0.000000\n0.000000 5.361528 0.000000\n0.000000 0.000000 6.659233\nLi Cr O\n4 2 8\ndirect\n0.992526 0.322041 0.246404 Li\n0.492526 0.677959 0.253596 Li\n0.492526 0.677959 0.746404 Li\n0.992526 0.322041 0.753596 Li\n0.001706 0.821880 0.000000 Cr\n0.501706 0.178120 0.500000 Cr\n0.915890 0.121106 0.000000 O\n0.328594 0.796101 0.000000 O\n0.884330 0.678331 0.203248 O\n0.384330 0.321669 0.296752 O\n0.828594 0.203899 0.500000 O\n0.415890 0.878894 0.500000 O\n0.384330 0.321669 0.703248 O\n0.884330 0.678331 0.796752 O\n",
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{
"id": "mp-1327088",
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"structure_string": "Mg12 Si12 Mo8 O48\n1.0\n-6.032356 6.032356 6.032356\n6.032356 -6.032356 6.032356\n6.032356 6.032356 -6.032356\nMg Si Mo O\n12 12 8 48\ndirect\n0.250000 0.375000 0.125000 Mg\n0.750000 0.125000 0.375000 Mg\n0.375000 0.125000 0.250000 Mg\n0.125000 0.375000 0.750000 Mg\n0.250000 0.875000 0.625000 Mg\n0.125000 0.250000 0.375000 Mg\n0.625000 0.250000 0.875000 Mg\n0.750000 0.625000 0.875000 Mg\n0.875000 0.750000 0.625000 Mg\n0.875000 0.625000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.375000 0.750000 0.125000 Mg\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.750000 0.375000 0.625000 Si\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.375000 0.625000 0.750000 Si\n0.375000 0.250000 0.625000 Si\n0.875000 0.125000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.750000 0.875000 0.125000 Si\n0.250000 0.625000 0.375000 Si\n0.625000 0.750000 0.375000 Si\n0.500000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.593551 0.894891 0.372640 O\n0.372640 0.593551 0.894891 O\n0.279089 0.301340 0.906449 O\n0.477749 0.605109 0.198660 O\n0.301340 0.894891 0.022251 O\n0.127360 0.022251 0.220911 O\n0.372640 0.279089 0.477749 O\n0.894891 0.372640 0.593551 O\n0.198660 0.220911 0.593551 O\n0.477749 0.372640 0.279089 O\n0.894891 0.022251 0.301340 O\n0.605109 0.906449 0.127360 O\n0.906449 0.127360 0.605109 O\n0.279089 0.477749 0.372640 O\n0.593551 0.198660 0.220911 O\n0.220911 0.593551 0.198660 O\n0.022251 0.301340 0.894891 O\n0.906449 0.279089 0.301340 O\n0.022251 0.220911 0.127360 O\n0.801340 0.779089 0.406449 O\n0.198660 0.477749 0.605109 O\n0.605109 0.198660 0.477749 O\n0.220911 0.127360 0.022251 O\n0.127360 0.605109 0.906449 O\n0.406449 0.105109 0.627360 O\n0.627360 0.406449 0.105109 O\n0.720911 0.698660 0.093551 O\n0.522251 0.394891 0.801340 O\n0.698660 0.105109 0.977749 O\n0.872640 0.977749 0.779089 O\n0.627360 0.720911 0.522251 O\n0.105109 0.627360 0.406449 O\n0.872640 0.394891 0.093551 O\n0.779089 0.872640 0.977749 O\n0.394891 0.801340 0.522251 O\n0.698660 0.093551 0.720911 O\n0.801340 0.522251 0.394891 O\n0.977749 0.779089 0.872640 O\n0.093551 0.720911 0.698660 O\n0.977749 0.698660 0.105109 O\n0.779089 0.406449 0.801340 O\n0.406449 0.801340 0.779089 O\n0.720911 0.522251 0.627360 O\n0.093551 0.872640 0.394891 O\n0.394891 0.093551 0.872640 O\n0.105109 0.977749 0.698660 O\n0.522251 0.627360 0.720911 O\n0.301340 0.906449 0.279089 O\n",
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"formula_full": "Mg12 Si12 Mo8 O48",
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{
"id": "mp-704114",
"created_at": "2022-09-04T14:42:10.526648Z",
"structure_string": "V8 Bi8 Pb16 O48\n1.0\n5.837737 0.000000 0.000000\n0.000000 7.888142 0.000000\n0.000000 5.303769 30.030861\nV Bi Pb O\n8 8 16 48\ndirect\n0.503264 0.484002 0.357560 V\n0.027391 0.169943 0.002260 V\n0.491191 0.429309 0.099849 V\n0.957298 0.110720 0.740960 V\n0.042702 0.110720 0.240960 V\n0.508809 0.429309 0.599849 V\n0.496736 0.484002 0.857560 V\n0.972609 0.169943 0.502260 V\n0.002142 0.660235 0.658141 Bi\n0.485952 0.938163 0.440920 Bi\n0.997858 0.660235 0.158141 Bi\n0.496168 0.868895 0.699816 Bi\n0.985047 0.723037 0.402582 Bi\n0.503832 0.868895 0.199816 Bi\n0.514048 0.938163 0.940920 Bi\n0.014953 0.723037 0.902582 Bi\n0.499534 0.946403 0.075961 Pb\n0.455527 0.458683 0.472316 Pb\n0.047334 0.611613 0.277407 Pb\n0.543086 0.379207 0.225518 Pb\n0.952666 0.611613 0.777407 Pb\n0.992392 0.137104 0.128444 Pb\n0.500466 0.946403 0.575961 Pb\n0.486834 0.987753 0.820974 Pb\n0.023880 0.213240 0.374973 Pb\n0.513166 0.987753 0.320974 Pb\n0.012285 0.656899 0.024964 Pb\n0.976120 0.213240 0.874973 Pb\n0.544473 0.458683 0.972316 Pb\n0.987715 0.656899 0.524964 Pb\n0.456914 0.379207 0.725518 Pb\n0.007608 0.137104 0.628444 Pb\n0.318169 0.125976 0.000472 O\n0.225256 0.719343 0.460393 O\n0.000812 0.251961 0.277382 O\n0.729095 0.612072 0.714434 O\n0.011594 0.391597 0.501558 O\n0.359954 0.458226 0.648323 O\n0.745127 0.444794 0.391917 O\n0.988406 0.391597 0.001558 O\n0.720254 0.706607 0.458898 O\n0.269984 0.484087 0.394957 O\n0.790370 0.094416 0.210521 O\n0.859485 0.908118 0.767984 O\n0.246457 0.970685 0.884231 O\n0.254873 0.444794 0.891917 O\n0.999188 0.251961 0.777382 O\n0.681831 0.125976 0.500472 O\n0.371674 0.542064 0.552544 O\n0.534877 0.209838 0.597432 O\n0.267266 0.939963 0.379771 O\n0.771792 0.891852 0.642912 O\n0.457935 0.317538 0.328426 O\n0.209630 0.094416 0.710521 O\n0.542065 0.317538 0.828426 O\n0.732734 0.939963 0.879771 O\n0.783671 0.512874 0.600868 O\n0.774744 0.719343 0.960393 O\n0.467584 0.680573 0.821651 O\n0.912176 0.047595 0.051275 O\n0.279746 0.706607 0.958898 O\n0.103424 0.114825 0.454869 O\n0.228208 0.891852 0.142912 O\n0.270905 0.612072 0.214434 O\n0.087824 0.047595 0.551275 O\n0.729365 0.882938 0.140486 O\n0.628326 0.542064 0.052544 O\n0.730016 0.484087 0.894957 O\n0.896576 0.114825 0.954869 O\n0.250019 0.188988 0.200571 O\n0.465123 0.209838 0.097432 O\n0.217193 0.659185 0.720686 O\n0.270635 0.882938 0.640486 O\n0.532416 0.680573 0.321651 O\n0.753543 0.970685 0.384231 O\n0.216329 0.512874 0.100868 O\n0.140515 0.908118 0.267984 O\n0.782807 0.659185 0.220686 O\n0.749981 0.188988 0.700571 O\n0.640046 0.458226 0.148323 O\n",
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{
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"structure_string": "Li2 Ti4 P6 O24\n1.0\n7.511037 -0.007340 -3.974292\n4.782430 6.960987 -0.039775\n-0.018898 0.030284 8.935373\nLi Ti P O\n2 4 6 24\ndirect\n0.609828 0.313959 0.858668 Li\n0.390172 0.686041 0.141332 Li\n0.284274 0.352662 0.936540 Ti\n0.284432 0.864288 0.432375 Ti\n0.715568 0.135712 0.567625 Ti\n0.715726 0.647338 0.063460 Ti\n0.776339 0.469969 0.748389 P\n0.219405 0.749459 0.756262 P\n0.502218 0.963752 0.252235 P\n0.497782 0.036248 0.747765 P\n0.780595 0.250541 0.243738 P\n0.223661 0.530031 0.251611 P\n0.995316 0.899498 0.722532 O\n0.655136 0.840469 0.894491 O\n0.982716 0.465266 0.810709 O\n0.728306 0.483073 0.898576 O\n0.387882 0.757760 0.924938 O\n0.633392 0.982419 0.432083 O\n0.810363 0.279537 0.714867 O\n0.586823 0.638758 0.578870 O\n0.269758 0.543934 0.787766 O\n0.223890 0.795806 0.592162 O\n0.658794 0.813077 0.204081 O\n0.629371 0.107942 0.738853 O\n0.370629 0.892058 0.261147 O\n0.341206 0.186923 0.795919 O\n0.776110 0.204194 0.407838 O\n0.730242 0.456066 0.212234 O\n0.413177 0.361242 0.421130 O\n0.189637 0.720463 0.285133 O\n0.366608 0.017581 0.567917 O\n0.612118 0.242240 0.075062 O\n0.271694 0.516927 0.101424 O\n0.017284 0.534734 0.189291 O\n0.344864 0.159531 0.105509 O\n0.004684 0.100502 0.277468 O\n",
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{
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"id": "mp-1046115",
"created_at": "2022-09-04T14:42:01.462333Z",
"structure_string": "Ta8 Zn8 Fe4 O32\n1.0\n-0.006983 5.685872 -1.751339\n-10.624990 -0.023957 -0.009871\n-5.257613 5.684196 8.439281\nTa Zn Fe O\n8 8 4 32\ndirect\n0.041866 0.017840 0.230478 Ta\n0.040830 0.517832 0.230838 Ta\n0.271898 0.732309 0.768655 Ta\n0.272262 0.232349 0.768670 Ta\n0.958252 0.982342 0.768619 Ta\n0.957652 0.481849 0.769029 Ta\n0.728269 0.267671 0.230650 Ta\n0.728048 0.767612 0.231224 Ta\n0.870418 0.832960 0.563167 Zn\n0.870339 0.332947 0.563309 Zn\n0.436024 0.917826 0.434899 Zn\n0.435774 0.417675 0.434966 Zn\n0.128962 0.167277 0.435927 Zn\n0.128681 0.667163 0.436289 Zn\n0.564277 0.082797 0.563781 Zn\n0.564098 0.582625 0.564072 Zn\n0.646669 0.626428 0.000600 Fe\n0.352790 0.875940 0.000496 Fe\n0.647069 0.125607 0.000457 Fe\n0.352067 0.376228 0.000562 Fe\n0.045246 0.395602 0.138810 O\n0.046069 0.894354 0.139699 O\n0.180894 0.854642 0.858766 O\n0.180827 0.354278 0.859043 O\n0.959558 0.604264 0.858931 O\n0.960038 0.104636 0.858676 O\n0.814442 0.144420 0.139471 O\n0.814265 0.645057 0.139224 O\n0.311762 0.144316 0.118994 O\n0.310992 0.644235 0.119845 O\n0.437164 0.610332 0.881392 O\n0.439203 0.110527 0.880043 O\n0.680329 0.860931 0.880363 O\n0.680232 0.359556 0.880728 O\n0.568679 0.393712 0.119208 O\n0.569667 0.894269 0.119207 O\n0.926956 0.106895 0.354068 O\n0.926012 0.606664 0.354569 O\n0.281312 0.143354 0.644411 O\n0.281250 0.643174 0.644637 O\n0.719734 0.856738 0.354506 O\n0.719497 0.356686 0.354220 O\n0.072076 0.893081 0.644733 O\n0.072143 0.393285 0.644659 O\n0.456049 0.126988 0.386638 O\n0.455677 0.626972 0.386701 O\n0.843726 0.123997 0.611296 O\n0.843428 0.623752 0.611762 O\n0.543137 0.873747 0.611685 O\n0.543131 0.373930 0.611363 O\n0.157621 0.876844 0.386705 O\n0.157264 0.376864 0.386699 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ta",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ta-Zn",
"density": 7.293616950071366,
"density_atomic": 0.08439850728157698,
"volume": 616.1246410023992,
"volume_molar": 7.135364065040223,
"formula_full": "Ta8 Zn8 Fe4 O32",
"formula_reduced": "Ta2Zn2FeO8",
"formula_anonymous": "AB2C2D8",
"energy": -431.87801206,
"energy_per_atom": -8.30534638576923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.87001206,
"band_gap": 2.6681000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.998994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.894000Z",
"spacegroup": 15
}
]
}