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{
"id": "mp-15438",
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"structure_string": "Zn4 P16 O44\n1.0\n22.634706 0.000000 0.000000\n0.000000 5.444080 0.000000\n0.000000 2.648611 7.072610\nZn P O\n4 16 44\ndirect\n0.885095 0.009433 0.132156 Zn\n0.385095 0.990567 0.367844 Zn\n0.114905 0.990567 0.867844 Zn\n0.614905 0.009433 0.632156 Zn\n0.178788 0.315212 0.441722 P\n0.678788 0.684788 0.058278 P\n0.821212 0.684788 0.558278 P\n0.321212 0.315212 0.941722 P\n0.072079 0.684096 0.310174 P\n0.572079 0.315904 0.189826 P\n0.927921 0.315904 0.689826 P\n0.427921 0.684096 0.810174 P\n0.195944 0.390729 0.028419 P\n0.695944 0.609271 0.471581 P\n0.804056 0.609271 0.971581 P\n0.304056 0.390729 0.528419 P\n0.962890 0.406459 0.295206 P\n0.462890 0.593541 0.204794 P\n0.037110 0.593541 0.704794 P\n0.537110 0.406459 0.795206 P\n0.335488 0.644148 0.476755 O\n0.835488 0.355852 0.023245 O\n0.664512 0.355852 0.523245 O\n0.164512 0.644148 0.976755 O\n0.547369 0.223375 0.692515 O\n0.047369 0.776625 0.807485 O\n0.452631 0.776625 0.307485 O\n0.952631 0.223375 0.192515 O\n0.565583 0.666726 0.750383 O\n0.065583 0.333274 0.749617 O\n0.434417 0.333274 0.249617 O\n0.934417 0.666726 0.250383 O\n0.317334 0.183868 0.448039 O\n0.817334 0.816132 0.051961 O\n0.682666 0.816132 0.551961 O\n0.182666 0.183868 0.948039 O\n0.305245 0.249037 0.760561 O\n0.952182 0.237255 0.521645 O\n0.547818 0.237255 0.021645 O\n0.047818 0.762745 0.478355 O\n0.464697 0.441542 0.800394 O\n0.964697 0.558458 0.699606 O\n0.535303 0.558458 0.199606 O\n0.035303 0.441542 0.300394 O\n0.194755 0.249037 0.260561 O\n0.694755 0.750963 0.239439 O\n0.805245 0.750963 0.739439 O\n0.266660 0.457717 0.994502 O\n0.424407 0.916243 0.636542 O\n0.924407 0.083757 0.863458 O\n0.575593 0.083757 0.363458 O\n0.075593 0.916243 0.136542 O\n0.364506 0.560606 0.877079 O\n0.864506 0.439394 0.622921 O\n0.635494 0.439394 0.122921 O\n0.135494 0.560606 0.377079 O\n0.343760 0.080396 0.092893 O\n0.843760 0.919604 0.407107 O\n0.656240 0.919604 0.907107 O\n0.156240 0.080396 0.592893 O\n0.233340 0.457717 0.494502 O\n0.733340 0.542283 0.005498 O\n0.766660 0.542283 0.505498 O\n0.452182 0.762745 0.978355 O\n",
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"updated_at": "2021-11-28T01:36:30.074000Z",
"spacegroup": 14
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{
"id": "mp-1043408",
"created_at": "2022-09-04T14:46:59.024728Z",
"structure_string": "Ti4 Zn4 Si16 O40\n1.0\n7.444189 0.000000 0.000000\n0.000000 7.444189 0.000000\n0.000000 0.000000 15.726512\nTi Zn Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.574865 Ti\n0.000000 0.500000 0.925135 Ti\n0.000000 0.500000 0.425135 Ti\n0.500000 0.000000 0.074865 Ti\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.169452 0.251615 0.650328 Si\n0.830548 0.748385 0.650328 Si\n0.251615 0.169452 0.849672 Si\n0.751615 0.330548 0.650328 Si\n0.248385 0.669452 0.650328 Si\n0.330548 0.751615 0.849672 Si\n0.669452 0.248385 0.849672 Si\n0.748385 0.830548 0.849672 Si\n0.330548 0.248385 0.349672 Si\n0.669452 0.751615 0.349672 Si\n0.248385 0.330548 0.150328 Si\n0.748385 0.169452 0.349672 Si\n0.251615 0.830548 0.349672 Si\n0.169452 0.748385 0.150328 Si\n0.830548 0.251615 0.150328 Si\n0.751615 0.669452 0.150328 Si\n0.259353 0.104326 0.587374 O\n0.740647 0.895674 0.587374 O\n0.104326 0.259353 0.912626 O\n0.604326 0.240647 0.587374 O\n0.395674 0.759353 0.587374 O\n0.240647 0.604326 0.912626 O\n0.759353 0.395674 0.912626 O\n0.895674 0.740647 0.912626 O\n0.240647 0.395674 0.412626 O\n0.759353 0.604326 0.412626 O\n0.395674 0.240647 0.087374 O\n0.895674 0.259353 0.412626 O\n0.104326 0.740647 0.412626 O\n0.259353 0.895674 0.087374 O\n0.740647 0.104326 0.087374 O\n0.252204 0.046887 0.368884 O\n0.604326 0.759353 0.087374 O\n0.752204 0.546887 0.631116 O\n0.453113 0.247796 0.868884 O\n0.953113 0.252204 0.631116 O\n0.046887 0.747796 0.631116 O\n0.252204 0.953113 0.868884 O\n0.747796 0.046887 0.868884 O\n0.546887 0.752204 0.868884 O\n0.702967 0.702967 0.250000 O\n0.797033 0.202967 0.250000 O\n0.202967 0.797033 0.250000 O\n0.297033 0.297033 0.250000 O\n0.797033 0.797033 0.750000 O\n0.702967 0.297033 0.750000 O\n0.297033 0.702967 0.750000 O\n0.202967 0.202967 0.750000 O\n0.953113 0.747796 0.131116 O\n0.752204 0.453113 0.131116 O\n0.247796 0.546887 0.131116 O\n0.453113 0.752204 0.368884 O\n0.546887 0.247796 0.368884 O\n0.046887 0.252204 0.131116 O\n0.747796 0.953113 0.368884 O\n0.247796 0.453113 0.631116 O\n",
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"formula_full": "Ti4 Zn4 Si16 O40",
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"spacegroup": 130
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{
"id": "mp-1208386",
"created_at": "2022-09-04T14:45:59.560547Z",
"structure_string": "Tb4 Al40 Re8\n1.0\n4.655351 -5.187417 0.000000\n4.655351 5.187417 0.000000\n0.000000 0.000000 18.043894\nTb Al Re\n4 40 8\ndirect\n0.257372 0.742628 0.750000 Tb\n0.742628 0.257372 0.250000 Tb\n0.000000 0.000000 0.500000 Tb\n0.000000 0.000000 0.000000 Tb\n0.351059 0.351059 0.500000 Al\n0.648941 0.648941 0.500000 Al\n0.648941 0.648941 0.000000 Al\n0.351059 0.351059 0.000000 Al\n0.907848 0.651474 0.631314 Al\n0.092152 0.348526 0.368686 Al\n0.092152 0.348526 0.131314 Al\n0.348526 0.092152 0.868686 Al\n0.907848 0.651474 0.868686 Al\n0.651474 0.907848 0.131314 Al\n0.651474 0.907848 0.368686 Al\n0.348526 0.092152 0.631314 Al\n0.911223 0.386047 0.750000 Al\n0.088777 0.613953 0.250000 Al\n0.613953 0.088777 0.750000 Al\n0.386047 0.911223 0.250000 Al\n0.718384 0.281616 0.074588 Al\n0.281616 0.718384 0.925412 Al\n0.281616 0.718384 0.574588 Al\n0.718384 0.281616 0.425412 Al\n0.967212 0.032788 0.674270 Al\n0.032788 0.967212 0.325730 Al\n0.032788 0.967212 0.174270 Al\n0.967212 0.032788 0.825730 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.751878 0.248122 0.592736 Al\n0.248122 0.751878 0.407264 Al\n0.248122 0.751878 0.092736 Al\n0.751878 0.248122 0.907264 Al\n0.272079 0.297927 0.750000 Al\n0.727921 0.702073 0.250000 Al\n0.702073 0.727921 0.750000 Al\n0.297927 0.272079 0.250000 Al\n0.505644 0.494356 0.642802 Al\n0.494356 0.505644 0.357198 Al\n0.494356 0.505644 0.142802 Al\n0.505644 0.494356 0.857198 Al\n0.130171 0.373663 0.620801 Re\n0.869829 0.626337 0.379199 Re\n0.869829 0.626337 0.120801 Re\n0.626337 0.869829 0.879199 Re\n0.130171 0.373663 0.879199 Re\n0.373663 0.130171 0.120801 Re\n0.373663 0.130171 0.379199 Re\n0.626337 0.869829 0.620801 Re\n",
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{
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"created_at": "2022-09-04T14:42:22.428354Z",
"structure_string": "La20 Ir12\n1.0\n11.412317 0.000000 0.000000\n0.000000 11.412317 0.000000\n0.000000 0.000000 6.691331\nLa Ir\n20 12\ndirect\n0.291507 0.089664 0.382863 La\n0.291507 0.910336 0.882863 La\n0.708493 0.089664 0.882863 La\n0.708493 0.910336 0.382863 La\n0.589664 0.791507 0.882863 La\n0.589664 0.208493 0.382863 La\n0.410336 0.791507 0.382863 La\n0.410336 0.208493 0.882863 La\n0.208493 0.410336 0.617137 La\n0.208493 0.589664 0.117137 La\n0.791507 0.410336 0.117137 La\n0.791507 0.589664 0.617137 La\n0.910336 0.708493 0.117137 La\n0.910336 0.291507 0.617137 La\n0.089664 0.708493 0.617137 La\n0.089664 0.291507 0.117137 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.500000 0.500000 0.500000 La\n0.846129 0.153871 0.250000 Ir\n0.846129 0.846129 0.750000 Ir\n0.153871 0.153871 0.750000 Ir\n0.153871 0.846129 0.250000 Ir\n0.653871 0.346129 0.750000 Ir\n0.653871 0.653871 0.250000 Ir\n0.346129 0.346129 0.250000 Ir\n0.346129 0.653871 0.750000 Ir\n0.500000 0.000000 0.113746 Ir\n0.500000 0.000000 0.613746 Ir\n0.000000 0.500000 0.886254 Ir\n0.000000 0.500000 0.386254 Ir\n",
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{
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"structure_string": "Pt6 N18 O24\n1.0\n9.009972 0.000000 0.000000\n1.880147 9.869775 0.000000\n2.689624 3.808267 9.799876\nPt N O\n6 18 24\ndirect\n0.282611 0.699127 0.238421 Pt\n0.717389 0.300873 0.761579 Pt\n0.973726 0.898649 0.410546 Pt\n0.026274 0.101351 0.589454 Pt\n0.156381 0.063425 0.045581 Pt\n0.843619 0.936575 0.954419 Pt\n0.374283 0.599242 0.376240 N\n0.625717 0.400758 0.623760 N\n0.338855 0.597723 0.122253 N\n0.661145 0.402277 0.877747 N\n0.783962 0.974964 0.411501 N\n0.216038 0.025036 0.588499 N\n0.952468 0.746758 0.585434 N\n0.047532 0.253242 0.414566 N\n0.092761 0.295847 0.987445 N\n0.907239 0.704153 0.012555 N\n0.291956 0.063635 0.902477 N\n0.708044 0.936365 0.097523 N\n0.798059 0.643010 0.342265 N\n0.201941 0.356990 0.657735 N\n0.714137 0.369722 0.214100 N\n0.285863 0.630278 0.785900 N\n0.603217 0.809564 0.760963 N\n0.396783 0.190436 0.239037 N\n0.176943 0.820148 0.362383 O\n0.823057 0.179852 0.637617 O\n0.157592 0.842619 0.114808 O\n0.842408 0.157381 0.885192 O\n0.030958 0.058765 0.210750 O\n0.969042 0.941235 0.789250 O\n0.919458 0.622572 0.121143 O\n0.080542 0.377428 0.878857 O\n0.683324 0.726582 0.327488 O\n0.316676 0.273418 0.672512 O\n0.844489 0.547535 0.437386 O\n0.155511 0.452465 0.562614 O\n0.803313 0.333116 0.121338 O\n0.196687 0.666884 0.878662 O\n0.645623 0.496724 0.185311 O\n0.354377 0.503276 0.814689 O\n0.692963 0.282048 0.335309 O\n0.307037 0.717952 0.664691 O\n0.688980 0.706450 0.730664 O\n0.311020 0.293550 0.269336 O\n0.604076 0.936630 0.675621 O\n0.395924 0.063370 0.324379 O\n0.520025 0.781209 0.877655 O\n0.479975 0.218791 0.122345 O\n",
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{
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{
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"volume_molar": 7.28635524812175,
"formula_full": "Na16 Co8 P8 O32 F8",
"formula_reduced": "Na2CoPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -472.70132396,
"energy_per_atom": -6.5652961661111116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -433.91732396,
"band_gap": 2.9785000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.869000Z",
"spacegroup": 60
}
]
}