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{
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{
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{
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"structure_string": "Li1 Nd1 S2\n1.0\n4.052398 0.000000 0.000000\n0.000000 4.052398 0.000000\n0.000000 0.000000 5.507978\nLi Nd S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
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{
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{
"id": "mp-1217779",
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"structure_string": "Ta4 Bi2 O12 F2\n1.0\n-3.681698 3.785120 5.255517\n3.681698 -3.785120 5.255517\n3.681698 3.785120 -5.255517\nTa Bi O F\n4 2 12 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.500000 0.500000 0.000000 Bi\n0.000000 0.500000 0.500000 Bi\n0.197311 0.947311 0.250000 O\n0.574369 0.324369 0.250000 O\n0.184596 0.917973 0.861404 O\n0.556570 0.323192 0.638596 O\n0.556570 0.917973 0.233378 O\n0.184596 0.323192 0.266622 O\n0.802689 0.052689 0.750000 O\n0.425631 0.675631 0.750000 O\n0.815404 0.082027 0.138596 O\n0.443430 0.676808 0.361404 O\n0.443430 0.082027 0.766622 O\n0.815404 0.676808 0.733378 O\n0.866605 0.616605 0.250000 F\n0.133395 0.383395 0.750000 F\n",
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{
"id": "mp-1073962",
"created_at": "2022-09-04T14:44:00.041887Z",
"structure_string": "Mg12 Si10\n1.0\n4.465213 0.000000 0.000000\n-0.174245 6.943100 0.000000\n-0.661937 -0.102834 13.545157\nMg Si\n12 10\ndirect\n0.186765 0.693381 0.953262 Mg\n0.656116 0.658027 0.503921 Mg\n0.180367 0.481245 0.653082 Mg\n0.140456 0.804240 0.354066 Mg\n0.714362 0.201072 0.149496 Mg\n0.682727 0.460345 0.836364 Mg\n0.187360 0.971433 0.572018 Mg\n0.142043 0.370305 0.435598 Mg\n0.179902 0.931319 0.130113 Mg\n0.681705 0.987484 0.923731 Mg\n0.192551 0.272634 0.992252 Mg\n0.168521 0.507777 0.184675 Mg\n0.650461 0.026317 0.419717 Si\n0.688624 0.259118 0.554060 Si\n0.189961 0.197660 0.796244 Si\n0.694576 0.541196 0.041043 Si\n0.651048 0.481908 0.318448 Si\n0.661732 0.770166 0.700220 Si\n0.173802 0.845444 0.775252 Si\n0.329940 0.170695 0.289149 Si\n0.668831 0.747175 0.198583 Si\n0.678357 0.124751 0.715067 Si\n",
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"formula_full": "Mg12 Si10",
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{
"id": "mp-1209014",
"created_at": "2022-09-04T14:44:00.046688Z",
"structure_string": "Re2 Rh4 O12\n1.0\n4.616412 0.000000 0.000000\n0.000000 4.616412 0.000000\n0.000000 0.000000 9.358293\nRe Rh O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Re\n0.500000 0.500000 0.500000 Re\n0.000000 0.000000 0.333107 Rh\n0.000000 0.000000 0.666893 Rh\n0.500000 0.500000 0.833107 Rh\n0.500000 0.500000 0.166893 Rh\n0.298067 0.298067 0.000000 O\n0.701933 0.701933 0.000000 O\n0.201933 0.798067 0.500000 O\n0.798067 0.201933 0.500000 O\n0.309265 0.309265 0.341079 O\n0.690735 0.690735 0.658921 O\n0.690735 0.690735 0.341079 O\n0.190735 0.809265 0.841079 O\n0.190735 0.809265 0.158921 O\n0.309265 0.309265 0.658921 O\n0.809265 0.190735 0.158921 O\n0.809265 0.190735 0.841079 O\n",
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{
"id": "mp-1020636",
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"structure_string": "Zn16 Si8 O32\n1.0\n6.188389 0.000000 0.000000\n0.000000 9.840289 0.000000\n0.000000 0.000000 11.035856\nZn Si O\n16 8 32\ndirect\n0.846136 0.418829 0.062801 Zn\n0.153864 0.081171 0.562801 Zn\n0.653864 0.918829 0.937199 Zn\n0.346136 0.581171 0.437199 Zn\n0.153864 0.581171 0.937199 Zn\n0.846136 0.918829 0.437199 Zn\n0.346136 0.081171 0.062801 Zn\n0.653864 0.418829 0.562801 Zn\n0.558591 0.684052 0.160478 Zn\n0.441409 0.815948 0.660478 Zn\n0.941409 0.184052 0.839522 Zn\n0.058591 0.315948 0.339522 Zn\n0.441409 0.315948 0.839522 Zn\n0.558591 0.184052 0.339522 Zn\n0.058591 0.815948 0.160478 Zn\n0.941409 0.684052 0.660478 Zn\n0.137191 0.880023 0.876348 Si\n0.862809 0.619977 0.376348 Si\n0.362809 0.380023 0.123652 Si\n0.637191 0.119977 0.623652 Si\n0.862809 0.119977 0.123652 Si\n0.137191 0.380023 0.623652 Si\n0.637191 0.619977 0.876348 Si\n0.362809 0.880023 0.376348 Si\n0.166159 0.785965 0.751784 O\n0.833841 0.714035 0.251784 O\n0.333841 0.285965 0.248216 O\n0.666159 0.214035 0.748216 O\n0.833841 0.214035 0.248216 O\n0.166159 0.285965 0.748216 O\n0.666159 0.714035 0.751784 O\n0.333841 0.785965 0.251784 O\n0.350756 0.975785 0.900552 O\n0.649244 0.524215 0.400552 O\n0.149244 0.475785 0.099448 O\n0.850756 0.024215 0.599448 O\n0.649244 0.024215 0.099448 O\n0.350756 0.475785 0.599448 O\n0.850756 0.524215 0.900552 O\n0.149244 0.975785 0.400552 O\n0.098285 0.769857 0.987462 O\n0.901715 0.730143 0.487462 O\n0.401715 0.269857 0.012538 O\n0.598285 0.230143 0.512538 O\n0.901715 0.230143 0.012538 O\n0.098285 0.269857 0.512538 O\n0.598285 0.730143 0.987462 O\n0.401715 0.769857 0.487462 O\n0.925535 0.981074 0.866087 O\n0.074465 0.518926 0.366087 O\n0.574465 0.481074 0.133913 O\n0.425535 0.018926 0.633913 O\n0.074465 0.018926 0.133913 O\n0.925535 0.481074 0.633913 O\n0.425535 0.518926 0.866087 O\n0.574465 0.981074 0.366087 O\n",
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{
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{
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"structure_string": "Nd4 Nb12 O36\n1.0\n5.590834 0.000000 0.000000\n-0.053580 9.732042 0.000000\n-0.126618 -0.052434 13.738161\nNd Nb O\n4 12 36\ndirect\n0.746776 0.583120 0.580829 Nd\n0.739108 0.922980 0.922674 Nd\n0.260892 0.077020 0.077326 Nd\n0.253224 0.416880 0.419171 Nd\n0.252446 0.762417 0.498564 Nb\n0.252115 0.087684 0.824066 Nb\n0.248443 0.410180 0.165962 Nb\n0.756120 0.921641 0.665549 Nb\n0.749869 0.264960 0.995677 Nb\n0.747562 0.580701 0.324807 Nb\n0.243880 0.078359 0.334451 Nb\n0.252438 0.419299 0.675193 Nb\n0.250131 0.735040 0.004323 Nb\n0.747554 0.237583 0.501436 Nb\n0.751557 0.589820 0.834038 Nb\n0.747885 0.912316 0.175934 Nb\n0.500811 0.848882 0.574611 O\n0.499387 0.182186 0.908363 O\n0.497776 0.521974 0.240561 O\n0.499189 0.151118 0.425389 O\n0.502224 0.478026 0.759439 O\n0.500613 0.817814 0.091637 O\n0.985423 0.967967 0.772672 O\n0.013034 0.293487 0.095380 O\n0.001679 0.624770 0.439322 O\n0.998321 0.375230 0.560678 O\n0.986966 0.706513 0.904620 O\n0.014577 0.032033 0.227328 O\n0.209081 0.906728 0.403201 O\n0.211865 0.233976 0.734962 O\n0.206872 0.571068 0.073838 O\n0.790919 0.093272 0.596799 O\n0.793128 0.428932 0.926162 O\n0.788135 0.766024 0.265038 O\n0.284911 0.270900 0.267819 O\n0.304375 0.588649 0.591591 O\n0.311774 0.935173 0.935352 O\n0.695625 0.411351 0.408409 O\n0.715089 0.729100 0.732181 O\n0.688226 0.064827 0.064648 O\n0.999671 0.139680 0.929611 O\n0.016330 0.495920 0.261810 O\n0.984091 0.814022 0.584794 O\n0.505958 0.681429 0.913973 O\n0.492137 0.012861 0.240336 O\n0.502048 0.347259 0.574536 O\n0.983670 0.504080 0.738190 O\n0.000329 0.860320 0.070389 O\n0.015909 0.185978 0.415206 O\n0.494042 0.318571 0.086027 O\n0.497952 0.652741 0.425464 O\n0.507863 0.987139 0.759664 O\n",
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"elements": [
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"Nb",
"O"
],
"chemical_system": "Nb-Nd-O",
"density": 5.037894534758315,
"density_atomic": 0.0695655414701047,
"volume": 747.4965176882384,
"volume_molar": 8.656787013708465,
"formula_full": "Nd4 Nb12 O36",
"formula_reduced": "NdNb3O9",
"formula_anonymous": "AB3C9",
"energy": -485.88979402000007,
"energy_per_atom": -9.344034500384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -461.15779402,
"band_gap": 1.8044,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.571000Z",
"spacegroup": 2
},
{
"id": "mp-1111288",
"created_at": "2022-09-04T14:44:00.049488Z",
"structure_string": "Li3 In1 Cl6\n1.0\n0.000000 5.019447 5.019447\n5.019447 0.000000 5.019447\n5.019447 5.019447 0.000000\nLi In Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.749349 0.250651 0.250651 Cl\n0.250651 0.250651 0.749349 Cl\n0.250651 0.749349 0.749349 Cl\n0.250651 0.749349 0.250651 Cl\n0.749349 0.250651 0.749349 Cl\n0.749349 0.749349 0.250651 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"In",
"Cl"
],
"chemical_system": "Cl-In-Li",
"density": 2.2870650554972807,
"density_atomic": 0.03953687918567197,
"volume": 252.92841028342892,
"volume_molar": 15.231704889298404,
"formula_full": "Li3 In1 Cl6",
"formula_reduced": "Li3InCl6",
"formula_anonymous": "AB3C6",
"energy": -35.98173418,
"energy_per_atom": -3.5981734179999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.29773418,
"band_gap": 3.1326,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.603000Z",
"spacegroup": 225
}
]
}