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{
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{
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{
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"structure_string": "Cu16 P8 O36\n1.0\n6.380981 0.000000 0.000000\n0.000000 8.155104 0.000000\n0.000000 0.000000 13.634202\nCu P O\n16 8 36\ndirect\n0.250000 0.644898 0.552065 Cu\n0.750000 0.355102 0.447935 Cu\n0.250000 0.144898 0.947935 Cu\n0.750000 0.855102 0.052065 Cu\n0.250000 0.937169 0.412082 Cu\n0.750000 0.062831 0.587918 Cu\n0.250000 0.437169 0.087918 Cu\n0.750000 0.562831 0.912082 Cu\n0.507233 0.147326 0.157116 Cu\n0.007233 0.852674 0.842884 Cu\n0.992767 0.647326 0.342884 Cu\n0.492767 0.352674 0.657116 Cu\n0.492767 0.852674 0.842884 Cu\n0.992767 0.147326 0.157116 Cu\n0.007233 0.352674 0.657116 Cu\n0.507233 0.647326 0.342884 Cu\n0.750000 0.149943 0.915164 P\n0.250000 0.850057 0.084836 P\n0.750000 0.649943 0.584836 P\n0.250000 0.350057 0.415164 P\n0.750000 0.996764 0.343182 P\n0.250000 0.003236 0.656818 P\n0.750000 0.496764 0.156818 P\n0.250000 0.503236 0.843182 P\n0.250000 0.702135 0.406226 O\n0.750000 0.297865 0.593774 O\n0.250000 0.202135 0.093774 O\n0.750000 0.797865 0.906226 O\n0.949622 0.387896 0.151236 O\n0.449622 0.612104 0.848764 O\n0.550378 0.887896 0.348764 O\n0.050378 0.112104 0.651236 O\n0.050378 0.612104 0.848764 O\n0.550378 0.387896 0.151236 O\n0.449622 0.112104 0.651236 O\n0.949622 0.887896 0.348764 O\n0.250000 0.402667 0.744514 O\n0.750000 0.597333 0.255486 O\n0.047404 0.414591 0.362555 O\n0.250000 0.902667 0.755486 O\n0.250000 0.381650 0.930322 O\n0.750000 0.618350 0.069678 O\n0.250000 0.881650 0.569678 O\n0.750000 0.118350 0.430322 O\n0.952596 0.585409 0.637445 O\n0.452596 0.414591 0.362555 O\n0.547404 0.085409 0.862555 O\n0.047404 0.914591 0.137445 O\n0.750000 0.334570 0.910248 O\n0.250000 0.665430 0.089752 O\n0.750000 0.834570 0.589752 O\n0.250000 0.165430 0.410248 O\n0.750000 0.090077 0.024442 O\n0.250000 0.909923 0.975558 O\n0.750000 0.590077 0.475558 O\n0.250000 0.409923 0.524442 O\n0.952596 0.085409 0.862555 O\n0.452596 0.914591 0.137445 O\n0.547404 0.585409 0.637445 O\n0.750000 0.097333 0.244514 O\n",
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{
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"structure_string": "Na4 Co4 N4\n1.0\n1.734577 10.247838 0.000000\n-1.734577 10.247838 0.000000\n0.000000 1.938467 6.055261\nNa Co N\n4 4 4\ndirect\n0.693769 0.693769 0.838900 Na\n0.306231 0.306231 0.161100 Na\n0.461879 0.461879 0.805709 Na\n0.538121 0.538121 0.194291 Na\n0.608599 0.608599 0.533006 Co\n0.391401 0.391401 0.466994 Co\n0.839140 0.839140 0.698009 Co\n0.160860 0.160860 0.301991 Co\n0.582238 0.582238 0.802371 N\n0.417762 0.417762 0.197629 N\n0.328923 0.328923 0.751307 N\n0.671077 0.671077 0.248693 N\n",
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{
"id": "mp-1073861",
"created_at": "2022-09-04T14:42:06.848405Z",
"structure_string": "Mg6 Si6\n1.0\n5.168651 0.000000 0.000000\n1.173785 5.271743 0.000000\n0.899649 0.953467 8.360011\nMg Si\n6 6\ndirect\n0.571124 0.090325 0.930599 Mg\n0.686013 0.757663 0.275902 Mg\n0.088800 0.026954 0.378032 Mg\n0.501170 0.553301 0.636351 Mg\n0.058426 0.385542 0.077950 Mg\n0.103673 0.204660 0.699407 Mg\n0.919773 0.703082 0.795391 Si\n0.194319 0.506572 0.394270 Si\n0.530726 0.580521 0.973767 Si\n0.115715 0.889445 0.003008 Si\n0.662878 0.015366 0.603857 Si\n0.567433 0.286619 0.231348 Si\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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"structure_string": "Li8 Si8 O20\n1.0\n4.854432 0.000000 0.000000\n0.000000 5.727560 0.000000\n0.000000 0.000000 14.793703\nLi Si O\n8 8 20\ndirect\n0.690772 0.598793 0.948641 Li\n0.809228 0.901207 0.448641 Li\n0.809228 0.098793 0.051359 Li\n0.690772 0.401207 0.551359 Li\n0.309228 0.401207 0.051359 Li\n0.190772 0.098793 0.551359 Li\n0.190772 0.901207 0.948641 Li\n0.309228 0.598793 0.448641 Li\n0.694174 0.094087 0.851777 Si\n0.805826 0.405913 0.351777 Si\n0.805826 0.594087 0.148223 Si\n0.694174 0.905913 0.648223 Si\n0.305826 0.905913 0.148223 Si\n0.194174 0.594087 0.648223 Si\n0.194174 0.405913 0.851777 Si\n0.305826 0.094087 0.351777 Si\n0.756154 0.000000 0.750000 O\n0.743846 0.500000 0.250000 O\n0.243846 0.000000 0.250000 O\n0.256154 0.500000 0.750000 O\n0.789363 0.923891 0.931648 O\n0.710637 0.576109 0.431648 O\n0.710637 0.423891 0.068352 O\n0.789363 0.076109 0.568352 O\n0.210637 0.076109 0.068352 O\n0.289363 0.423891 0.568352 O\n0.289363 0.576109 0.931648 O\n0.210637 0.923891 0.431648 O\n0.858909 0.349429 0.861364 O\n0.641091 0.150571 0.361364 O\n0.641091 0.849429 0.138636 O\n0.858909 0.650571 0.638636 O\n0.141091 0.650571 0.138636 O\n0.358909 0.849429 0.638636 O\n0.358909 0.150571 0.861364 O\n0.141091 0.349429 0.361364 O\n",
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{
"id": "mp-700146",
"created_at": "2022-09-04T14:42:06.875389Z",
"structure_string": "Nd10 Mo64 O108\n1.0\n9.399517 0.000000 0.000000\n0.000000 10.976393 -2.053208\n0.000000 0.051412 24.847191\nNd Mo O\n10 64 108\ndirect\n0.511854 0.862956 0.403708 Nd\n0.955686 0.979784 0.183967 Nd\n0.455686 0.520216 0.316033 Nd\n0.988146 0.362956 0.903708 Nd\n0.544314 0.479784 0.683967 Nd\n0.488146 0.137044 0.596292 Nd\n0.044314 0.020216 0.816033 Nd\n0.500000 0.000000 0.000000 Nd\n0.011854 0.637044 0.096292 Nd\n0.000000 0.500000 0.500000 Nd\n0.861536 0.535462 0.201889 Mo\n0.134914 0.231113 0.323502 Mo\n0.623322 0.982585 0.141186 Mo\n0.360721 0.651995 0.479078 Mo\n0.138027 0.395465 0.230620 Mo\n0.147509 0.628457 0.699653 Mo\n0.123322 0.517415 0.358814 Mo\n0.645831 0.696444 0.113881 Mo\n0.876678 0.482585 0.641186 Mo\n0.377284 0.780016 0.606933 Mo\n0.652988 0.161563 0.828128 Mo\n0.347181 0.365080 0.447200 Mo\n0.857593 0.012299 0.924572 Mo\n0.149051 0.085958 0.422399 Mo\n0.852491 0.371543 0.300347 Mo\n0.637439 0.814343 0.242805 Mo\n0.877284 0.719984 0.893067 Mo\n0.877746 0.960404 0.355344 Mo\n0.354169 0.303556 0.886119 Mo\n0.138464 0.464538 0.798111 Mo\n0.622254 0.460404 0.855344 Mo\n0.350949 0.585958 0.922399 Mo\n0.865086 0.768887 0.676498 Mo\n0.634914 0.268887 0.176498 Mo\n0.647909 0.578598 0.985496 Mo\n0.622716 0.219984 0.393067 Mo\n0.861973 0.604535 0.769380 Mo\n0.377746 0.539596 0.144656 Mo\n0.639279 0.348005 0.520922 Mo\n0.860721 0.848005 0.020922 Mo\n0.862561 0.314343 0.742805 Mo\n0.852091 0.078598 0.485496 Mo\n0.862970 0.784990 0.455458 Mo\n0.652819 0.634920 0.552800 Mo\n0.142407 0.987701 0.075428 Mo\n0.642407 0.512299 0.424572 Mo\n0.361536 0.964538 0.298111 Mo\n0.347012 0.838437 0.171872 Mo\n0.352091 0.421402 0.014504 Mo\n0.854169 0.196444 0.613881 Mo\n0.850949 0.914042 0.577601 Mo\n0.847012 0.661563 0.328128 Mo\n0.147909 0.921402 0.514504 Mo\n0.365086 0.731113 0.823502 Mo\n0.362970 0.715010 0.044542 Mo\n0.122716 0.280016 0.106933 Mo\n0.361973 0.895465 0.730620 Mo\n0.152819 0.865080 0.947200 Mo\n0.139279 0.151995 0.979078 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0.811218 O\n0.484197 0.912481 0.658990 O\n0.999071 0.806046 0.318396 O\n0.504950 0.617180 0.617887 O\n0.499366 0.821544 0.311218 O\n0.256875 0.644022 0.555155 O\n0.240730 0.230191 0.393471 O\n0.285029 0.484590 0.656791 O\n0.246544 0.432181 0.090315 O\n0.214971 0.984590 0.156791 O\n0.792506 0.483123 0.561425 O\n0.501111 0.867129 0.865742 O\n0.748795 0.391845 0.226784 O\n0.524400 0.417751 0.150428 O\n0.753777 0.813309 0.379566 O\n0.778362 0.956820 0.279561 O\n0.246223 0.186691 0.620434 O\n0.253777 0.686691 0.120434 O\n0.278362 0.543180 0.220439 O\n0.004950 0.882820 0.882113 O\n0.721638 0.456819 0.779561 O\n0.746223 0.313309 0.879566 O\n0.212815 0.376884 0.520441 O\n0.504065 0.237267 0.462335 O\n0.756875 0.855978 0.944845 O\n0.287185 0.876884 0.020441 O\n0.251205 0.608155 0.773216 O\n0.000929 0.193954 0.681604 O\n0.500634 0.178456 0.688782 O\n0.220926 0.310459 0.956678 O\n0.215073 0.447520 0.875972 O\n0.491650 0.708837 0.975011 O\n0.486695 0.756065 0.757775 O\n0.720926 0.189541 0.543322 O\n0.499071 0.693954 0.181604 O\n0.247854 0.270104 0.173292 O\n-0.004950 0.117180 0.117887 O\n0.005004 0.150793 0.905645 O\n0.007980 0.336087 0.602472 O\n0.013305 0.256065 0.257775 O\n0.986695 0.743935 0.742225 O\n0.279074 0.810459 0.456678 O\n0.015803 0.412481 0.158990 O\n0.221638 0.043180 0.720439 O\n0.249865 0.659945 0.332831 O\n0.766536 0.155518 0.755539 O\n0.715073 0.052480 0.624028 O\n-0.008350 0.791163 0.524989 O\n0.784927 0.552480 0.124028 O\n0.505004 0.349207 0.594355 O\n0.233464 0.844482 0.244461 O\n0.739070 0.923828 0.502302 O\n0.714971 0.515410 0.343209 O\n0.752146 0.729896 0.826708 O\n0.740730 0.269809 0.106529 O\n0.259270 0.730191 0.893471 O\n0.753456 0.567819 0.909685 O\n0.024400 0.082249 0.349572 O\n0.751932 0.111402 0.194170 O\n0.994996 0.849207 0.094355 O\n0.747854 0.229896 0.326708 O\n0.746544 0.067819 0.409685 O\n0.008350 0.208837 0.475011 O\n0.508350 0.291163 0.024989 O\n0.785029 0.015410 0.843209 O\n0.260930 0.076172 0.497698 O\n-0.001111 0.367129 0.365742 O\n0.475600 0.582249 0.849572 O\n0.248795 0.108155 0.273216 O\n0.992020 0.663913 0.397528 O\n0.515803 0.087519 0.341010 O\n0.292506 0.016877 0.938575 O\n0.207494 0.516877 0.438575 O\n0.243125 0.144022 0.055155 O\n0.760930 0.423828 0.002302 O\n0.750135 0.340055 0.667169 O\n0.495935 0.762733 0.537665 O\n0.984197 0.587519 0.841010 O\n0.492020 0.836087 0.102472 O\n0.239070 0.576172 0.997698 O\n0.500929 0.306046 0.818396 O\n0.743125 0.355978 0.444845 O\n0.751205 0.891845 0.726784 O\n0.494996 0.650793 0.405645 O\n0.266536 0.344482 0.744461 O\n0.712815 0.123116 0.979559 O\n0.507980 0.163913 0.897528 O\n0.707494 0.983123 0.061425 O\n0.251932 0.388598 0.305830 O\n0.252146 0.770104 0.673292 O\n0.787185 0.623116 0.479559 O\n",
"nsites": 182,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.028541682280601,
"density_atomic": 0.07096771875029659,
"volume": 2564.5462923836676,
"volume_molar": 8.48574657047833,
"formula_full": "Nd10 Mo64 O108",
"formula_reduced": "Nd5(Mo16O27)2",
"formula_anonymous": "A5B32C54",
"energy": -1606.4391789699998,
"energy_per_atom": -8.82658889543956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1327.31517897,
"band_gap": 0.7088000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9829539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.739000Z",
"spacegroup": 14
},
{
"id": "mp-1276910",
"created_at": "2022-09-04T14:42:06.879904Z",
"structure_string": "Li6 Fe4 O12\n1.0\n5.074181 0.018917 -0.002401\n-2.548434 -4.385898 -0.002666\n0.823902 -1.425131 -9.525917\nLi Fe O\n6 4 12\ndirect\n0.989416 0.510437 0.000051 Li\n0.489459 0.010588 0.499993 Li\n0.650354 0.849795 0.000025 Li\n0.150122 0.349545 0.500066 Li\n0.351262 0.148878 0.000017 Li\n0.851160 0.648714 0.499939 Li\n0.086581 0.913658 0.750002 Fe\n0.921060 0.078758 0.250010 Fe\n0.586241 0.413463 0.250010 Fe\n0.421441 0.579020 0.749955 Fe\n0.657239 0.166658 0.132168 O\n0.157523 0.666560 0.632144 O\n0.833160 0.342547 0.367817 O\n0.333275 0.842646 0.867918 O\n0.285998 0.401532 0.137121 O\n0.786335 0.901565 0.637023 O\n0.598438 0.713949 0.362861 O\n0.098842 0.214140 0.862824 O\n0.227969 0.101836 0.367024 O\n0.728106 0.602005 0.866980 O\n0.897933 0.771879 0.133064 O\n0.398089 0.271829 0.632989 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.5881374357057116,
"density_atomic": 0.10401802106462081,
"volume": 211.50181261699433,
"volume_molar": 5.789516757157654,
"formula_full": "Li6 Fe4 O12",
"formula_reduced": "Li3(FeO3)2",
"formula_anonymous": "A2B3C6",
"energy": -141.30349894,
"energy_per_atom": -6.422886315454545,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -124.03549894,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.407000Z",
"spacegroup": 5
}
]
}