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{
"id": "mp-560370",
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"structure_string": "Ge4 Pb8 S16\n1.0\n9.407180 0.000000 0.000000\n0.000000 8.183824 0.000000\n0.000000 4.476208 9.971890\nGe Pb S\n4 8 16\ndirect\n0.808543 0.283668 0.006754 Ge\n0.308543 0.716332 0.493246 Ge\n0.191457 0.716332 0.993246 Ge\n0.691457 0.283668 0.506754 Ge\n0.545971 0.592567 0.151935 Pb\n0.324450 0.033429 0.662507 Pb\n0.824450 0.966571 0.837493 Pb\n0.675550 0.966571 0.337493 Pb\n0.454029 0.407433 0.848065 Pb\n0.954029 0.592567 0.651935 Pb\n0.045971 0.407433 0.348065 Pb\n0.175550 0.033429 0.162507 Pb\n0.204330 0.447666 0.593949 S\n0.087324 0.782180 0.795326 S\n0.025337 0.751807 0.128660 S\n0.866438 0.084015 0.555745 S\n0.704330 0.552334 0.906051 S\n0.795670 0.552334 0.406051 S\n0.587324 0.217820 0.704674 S\n0.295670 0.447666 0.093949 S\n0.525337 0.248193 0.371340 S\n0.974663 0.248193 0.871340 S\n0.412676 0.782180 0.295326 S\n0.366438 0.915985 0.944255 S\n0.633562 0.084015 0.055745 S\n0.912676 0.217820 0.204674 S\n0.474663 0.751807 0.628660 S\n0.133562 0.915985 0.444255 S\n",
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{
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"structure_string": "Ti4 O5\n1.0\n-3.319020 3.319020 2.093880\n3.319020 -3.319020 2.093880\n3.319020 3.319020 -2.093880\nTi O\n4 5\ndirect\n0.392432 0.783563 0.175995 Ti\n0.783563 0.607568 0.391132 Ti\n0.216437 0.392432 0.608868 Ti\n0.607568 0.216437 0.824005 Ti\n0.091458 0.689998 0.781455 O\n0.689998 0.908542 0.598540 O\n0.310002 0.091458 0.401460 O\n0.908542 0.310002 0.218545 O\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1193297",
"created_at": "2022-09-04T14:46:13.368053Z",
"structure_string": "Li2 S4 N6 O16\n1.0\n8.350813 0.000000 0.000000\n0.000000 6.048047 0.000000\n-1.122004 0.000000 9.957200\nLi S N O\n2 4 6 16\ndirect\n0.943419 0.102419 0.171130 Li\n0.056581 0.602419 0.828870 Li\n0.576372 0.088047 0.305856 S\n0.423628 0.588047 0.694144 S\n0.076972 0.610084 0.168125 S\n0.923028 0.110084 0.831875 S\n0.604849 0.111865 0.785636 N\n0.395151 0.611865 0.214364 N\n0.199902 0.066875 0.508153 N\n0.800098 0.566875 0.491847 N\n0.709566 0.553052 0.033476 N\n0.290434 0.053052 0.966524 N\n0.606944 0.074478 0.449196 O\n0.393056 0.574478 0.550804 O\n0.519422 0.702570 0.259367 O\n0.480578 0.202570 0.740633 O\n0.423260 0.157916 0.241331 O\n0.576740 0.657916 0.758669 O\n0.710205 0.076355 0.227005 O\n0.289795 0.576355 0.772995 O\n0.975753 0.782582 0.213143 O\n0.024247 0.282582 0.786857 O\n0.261112 0.724725 0.244767 O\n0.738888 0.224725 0.755233 O\n0.097823 0.608196 0.026623 O\n0.902177 0.108196 0.973377 O\n0.061848 0.394437 0.228741 O\n0.938152 0.894437 0.771259 O\n",
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"formula_full": "Li2 S4 N6 O16",
"formula_reduced": "LiS2N3O8",
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{
"id": "mp-21424",
"created_at": "2022-09-04T14:46:14.334624Z",
"structure_string": "Tb4 Ni4 Ge4\n1.0\n4.240061 0.000000 0.000000\n0.000000 6.977814 0.000000\n0.000000 0.000000 7.304618\nTb Ni Ge\n4 4 4\ndirect\n0.250000 0.492187 0.206274 Tb\n0.250000 0.992187 0.293726 Tb\n0.750000 0.007813 0.706274 Tb\n0.750000 0.507813 0.793726 Tb\n0.750000 0.806591 0.083392 Ni\n0.250000 0.193409 0.916608 Ni\n0.750000 0.306591 0.416608 Ni\n0.250000 0.693409 0.583392 Ni\n0.750000 0.195827 0.087571 Ge\n0.250000 0.304173 0.587571 Ge\n0.250000 0.804173 0.912429 Ge\n0.750000 0.695827 0.412429 Ge\n",
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"density": 8.920832949414116,
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"volume": 216.11703594523092,
"volume_molar": 10.84572675913467,
"formula_full": "Tb4 Ni4 Ge4",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:37:26.076000Z",
"spacegroup": 62
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{
"id": "mp-1189736",
"created_at": "2022-09-04T14:46:13.674406Z",
"structure_string": "Er4 Ni4 O12\n1.0\n5.559041 0.000000 0.000000\n0.000000 5.181402 0.000000\n0.000000 5.187244 7.425960\nEr Ni O\n4 4 12\ndirect\n0.575899 0.728180 0.751166 Er\n0.924101 0.728180 0.251166 Er\n0.424101 0.271820 0.248834 Er\n0.075899 0.271820 0.748834 Er\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.964505 0.863012 0.744987 O\n0.535495 0.863012 0.244987 O\n0.035495 0.136988 0.255013 O\n0.464505 0.136988 0.755013 O\n0.811305 0.646018 0.551685 O\n0.688695 0.646018 0.051685 O\n0.188695 0.353982 0.448315 O\n0.311305 0.353982 0.948315 O\n0.701646 0.243382 0.443463 O\n0.798354 0.243382 0.943463 O\n0.298354 0.756618 0.556537 O\n0.201646 0.756618 0.056537 O\n",
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"density": 8.507100699687618,
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"formula_full": "Er4 Ni4 O12",
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"formula_anonymous": "ABC3",
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{
"id": "mp-1204855",
"created_at": "2022-09-04T14:46:16.469840Z",
"structure_string": "K2 Y2 C8 O24\n1.0\n-5.854085 5.854085 4.042395\n5.854085 -5.854085 4.042395\n5.854085 5.854085 -4.042395\nK Y C O\n2 2 8 24\ndirect\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.237366 0.967044 0.272337 C\n0.694707 0.965029 0.727663 C\n0.217044 0.444707 0.229677 C\n0.215029 0.987366 0.770323 C\n0.012634 0.782956 0.227663 C\n0.555293 0.784971 0.772337 C\n0.032956 0.305293 0.270323 C\n0.034971 0.762634 0.729677 C\n0.362967 0.983327 0.376642 O\n0.606685 0.986325 0.623358 O\n0.233327 0.356685 0.120360 O\n0.236325 0.112967 0.879640 O\n0.887033 0.766673 0.123358 O\n0.643315 0.763675 0.876642 O\n0.016673 0.393315 0.379640 O\n0.013675 0.637033 0.620360 O\n0.273767 0.082699 0.200911 O\n0.881788 0.072856 0.799089 O\n0.332699 0.631788 0.308932 O\n0.322856 0.023767 0.691068 O\n0.976233 0.667301 0.299089 O\n0.368212 0.677144 0.700911 O\n0.917301 0.118212 0.191068 O\n0.927144 0.726233 0.808932 O\n0.003511 0.105231 0.536541 O\n0.568690 0.466969 0.463459 O\n0.355231 0.318690 0.601721 O\n0.716969 0.753511 0.398279 O\n0.246489 0.644769 0.963459 O\n0.681310 0.283031 0.036541 O\n0.894769 0.431310 0.898279 O\n0.533031 0.996489 0.101721 O\n",
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"formula_full": "K2 Y2 C8 O24",
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{
"id": "mp-1190467",
"created_at": "2022-09-04T14:46:13.377943Z",
"structure_string": "K12 Zn2 Bi10\n1.0\n0.000000 5.641827 0.000000\n0.000000 0.000000 11.616924\n15.525033 0.000000 0.000000\nK Zn Bi\n12 2 10\ndirect\n0.250000 0.938885 0.117469 K\n0.250000 0.938885 0.382531 K\n0.750000 0.061115 0.882531 K\n0.750000 0.061115 0.617469 K\n0.750000 0.685553 0.018667 K\n0.750000 0.685553 0.481333 K\n0.250000 0.314447 0.981333 K\n0.250000 0.314447 0.518667 K\n0.750000 0.391051 0.750000 K\n0.250000 0.608949 0.250000 K\n0.750000 0.744782 0.750000 K\n0.250000 0.255218 0.250000 K\n0.250000 0.958398 0.750000 Zn\n0.750000 0.041602 0.250000 Zn\n0.250000 0.829963 0.602557 Bi\n0.250000 0.829963 0.897443 Bi\n0.750000 0.170037 0.397443 Bi\n0.750000 0.170037 0.102557 Bi\n0.250000 0.581134 0.652423 Bi\n0.250000 0.581134 0.847577 Bi\n0.750000 0.418866 0.347577 Bi\n0.750000 0.418866 0.152423 Bi\n0.250000 0.194073 0.750000 Bi\n0.750000 0.805927 0.250000 Bi\n",
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{
"id": "mp-1194344",
"created_at": "2022-09-04T14:46:17.376534Z",
"structure_string": "Nd8 P2 Cl2 O16\n1.0\n5.842358 0.000000 0.000000\n0.000000 5.870244 0.000000\n0.000000 0.000000 13.104442\nNd P Cl O\n8 2 2 16\ndirect\n0.561056 0.983164 0.662398 Nd\n0.561056 0.983164 0.337602 Nd\n0.061056 0.016836 0.837602 Nd\n0.061056 0.016836 0.162398 Nd\n0.531656 0.487317 0.832028 Nd\n0.531656 0.487317 0.167972 Nd\n0.031656 0.512683 0.667972 Nd\n0.031656 0.512683 0.332028 Nd\n0.504314 0.457411 0.500000 P\n0.004314 0.542589 0.000000 P\n0.493818 0.052646 0.000000 Cl\n0.993818 0.947354 0.500000 Cl\n0.793491 0.242699 0.750096 O\n0.793491 0.242699 0.249904 O\n0.293491 0.757301 0.749904 O\n0.293491 0.757301 0.250096 O\n0.799126 0.757132 0.768399 O\n0.799126 0.757132 0.231601 O\n0.299126 0.242868 0.731601 O\n0.299126 0.242868 0.268399 O\n0.544172 0.194379 0.500000 O\n0.044172 0.805621 0.000000 O\n0.615224 0.566820 0.404498 O\n0.615224 0.566820 0.595502 O\n0.115224 0.433180 0.095502 O\n0.115224 0.433180 0.904498 O\n0.239870 0.497778 0.500000 O\n0.739870 0.502222 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:46:13.130349Z",
"structure_string": "Mn2 B4 Mo4\n1.0\n5.793464 0.000000 0.000000\n0.000000 5.793464 0.000000\n0.000000 0.000000 3.137353\nMn B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.114018 0.614018 0.000000 B\n0.885982 0.385982 0.000000 B\n0.614018 0.885982 0.000000 B\n0.385982 0.114018 0.000000 B\n0.677322 0.177322 0.500000 Mo\n0.322678 0.822678 0.500000 Mo\n0.177322 0.322678 0.500000 Mo\n0.822678 0.677322 0.500000 Mo\n",
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{
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"structure_string": "Ga4 H12 C15 O31\n1.0\n-5.864478 5.864478 5.864478\n5.864478 -5.864478 5.864478\n5.864478 5.864478 -5.864478\nGa H C O\n4 12 15 31\ndirect\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.675937 0.783555 0.459492 H\n0.675937 0.216445 0.892381 H\n0.324063 0.783555 0.107619 H\n0.324063 0.216445 0.540508 H\n0.783555 0.459492 0.675937 H\n0.216445 0.892381 0.675937 H\n0.783555 0.107619 0.324063 H\n0.216445 0.540508 0.324063 H\n0.459492 0.675937 0.783555 H\n0.892381 0.675937 0.216445 H\n0.107619 0.324063 0.783555 H\n0.540508 0.324063 0.216445 H\n0.757491 0.736909 0.494401 C\n0.757491 0.263091 0.020582 C\n0.242509 0.736909 0.979418 C\n0.242509 0.263091 0.505599 C\n0.736909 0.494401 0.757491 C\n0.263091 0.020582 0.757491 C\n0.736909 0.979418 0.242509 C\n0.263091 0.505599 0.242509 C\n0.494401 0.757491 0.736909 C\n0.020582 0.757491 0.263091 C\n0.979418 0.242509 0.736909 C\n0.505599 0.242509 0.263091 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.898185 0.804328 0.514198 O\n0.709869 0.195672 0.093857 O\n0.101815 0.616012 0.906143 O\n0.290131 0.383988 0.485802 O\n0.804328 0.514198 0.898185 O\n0.195672 0.093857 0.709869 O\n0.616012 0.906143 0.101815 O\n0.383988 0.485802 0.290131 O\n0.514198 0.898185 0.804328 O\n0.093857 0.709869 0.195672 O\n0.906143 0.101815 0.616012 O\n0.485802 0.290131 0.383988 O\n0.101815 0.195672 0.485802 O\n0.290131 0.804328 0.906143 O\n0.898185 0.383988 0.093857 O\n0.709869 0.616012 0.514198 O\n0.195672 0.485802 0.101815 O\n0.804328 0.906143 0.290131 O\n0.383988 0.093857 0.898185 O\n0.616012 0.514198 0.709869 O\n0.485802 0.101815 0.195672 O\n0.906143 0.290131 0.804328 O\n0.093857 0.898185 0.383988 O\n0.514198 0.709869 0.616012 O\n0.500000 0.899668 0.399668 O\n0.500000 0.100332 0.600332 O\n0.899668 0.399668 0.500000 O\n0.100332 0.600332 0.500000 O\n0.399668 0.500000 0.899668 O\n0.600332 0.500000 0.100332 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"C",
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],
"chemical_system": "C-Ga-H-O",
"density": 1.9906069169613936,
"density_atomic": 0.07684995436355857,
"volume": 806.7669071954549,
"volume_molar": 7.8362320574853,
"formula_full": "Ga4 H12 C15 O31",
"formula_reduced": "Ga4H12C15O31",
"formula_anonymous": "A4B12C15D31",
"energy": -430.02982722,
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"energy_uncorrected": -408.73282722,
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"updated_at": "2021-11-28T01:37:31.443000Z",
"spacegroup": 204
},
{
"id": "mp-7070",
"created_at": "2022-09-04T14:46:13.405796Z",
"structure_string": "Mn3 Pt1 N1\n1.0\n3.944985 0.000000 0.000000\n0.000000 3.944985 0.000000\n0.000000 0.000000 3.944985\nMn Pt N\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
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"elements": [
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"Pt",
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],
"chemical_system": "Mn-N-Pt",
"density": 10.112862674327008,
"density_atomic": 0.08143928191299449,
"volume": 61.39543329153787,
"volume_molar": 7.394638826056624,
"formula_full": "Mn3 Pt1 N1",
"formula_reduced": "Mn3PtN",
"formula_anonymous": "ABC3",
"energy": -43.79956978,
"energy_per_atom": -8.759913956,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -43.43856978,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:25.654000Z",
"spacegroup": 221
},
{
"id": "mp-1202558",
"created_at": "2022-09-04T14:46:16.949019Z",
"structure_string": "Cu8 As6 Pb2 O24\n1.0\n-5.302813 0.007323 -0.000735\n-0.547793 8.545585 -0.047090\n0.022336 0.033288 -11.519880\nCu As Pb O\n8 6 2 24\ndirect\n0.272300 0.949799 0.976727 Cu\n0.727700 0.050201 0.023273 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.983375 0.705042 0.168705 Cu\n0.016625 0.294958 0.831295 Cu\n0.965746 0.081109 0.320459 Cu\n0.034254 0.918891 0.679541 Cu\n0.481574 0.902858 0.231938 As\n0.518426 0.097142 0.768062 As\n0.960719 0.729363 0.449205 As\n0.039281 0.270637 0.550795 As\n0.041360 0.339617 0.110594 As\n0.958640 0.660383 0.889406 As\n0.497497 0.459135 0.331147 Pb\n0.502503 0.540865 0.668853 Pb\n0.324778 0.974406 0.355665 O\n0.675222 0.025594 0.644335 O\n0.632873 0.718570 0.237014 O\n0.367127 0.281430 0.762986 O\n0.235494 0.894603 0.132907 O\n0.764506 0.105397 0.867093 O\n0.697123 0.036906 0.186492 O\n0.302877 0.963094 0.813508 O\n0.175144 0.751526 0.558896 O\n0.824856 0.248474 0.441104 O\n0.811435 0.918092 0.417276 O\n0.188565 0.081908 0.582724 O\n0.118217 0.659539 0.325498 O\n0.881783 0.340461 0.674502 O\n0.725891 0.609240 0.485852 O\n0.274109 0.390760 0.514148 O\n0.134195 0.242774 0.235853 O\n0.865805 0.757226 0.764146 O\n0.135943 0.233645 0.988622 O\n0.864057 0.766355 0.011378 O\n0.216086 0.508618 0.111755 O\n0.783914 0.491382 0.888245 O\n0.721419 0.395799 0.118473 O\n0.278581 0.604201 0.881527 O\n",
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"elements": [
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],
"chemical_system": "As-Cu-O-Pb",
"density": 5.587182019948116,
"density_atomic": 0.07663182472507009,
"volume": 521.9763478620914,
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"formula_full": "Cu8 As6 Pb2 O24",
"formula_reduced": "Cu4As3PbO12",
"formula_anonymous": "AB3C4D12",
"energy": -242.30294386,
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"updated_at": "2021-11-28T01:37:33.301000Z",
"spacegroup": 2
}
]
}