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{
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"results": [
{
"id": "mp-867949",
"created_at": "2022-09-04T14:39:15.021945Z",
"structure_string": "Li4 Ni4 P16 O48\n1.0\n9.090417 0.000000 0.000000\n0.000000 7.543253 0.000000\n0.000000 6.277815 14.199704\nLi Ni P O\n4 4 16 48\ndirect\n0.579038 0.898946 0.081080 Li\n0.079038 0.101054 0.418920 Li\n0.920962 0.898946 0.581080 Li\n0.420962 0.101054 0.918920 Li\n0.636750 0.350901 0.646838 Ni\n0.863250 0.350901 0.146838 Ni\n0.136750 0.649099 0.853162 Ni\n0.363250 0.649099 0.353162 Ni\n0.287293 0.368338 0.572177 P\n0.054214 0.656925 0.222648 P\n0.235085 0.772074 0.046450 P\n0.063038 0.074213 0.696537 P\n0.735085 0.227926 0.453550 P\n0.554214 0.343075 0.277352 P\n0.563038 0.925787 0.803463 P\n0.212707 0.368338 0.072177 P\n0.787293 0.631662 0.927823 P\n0.436962 0.074213 0.196537 P\n0.445786 0.656925 0.722648 P\n0.264915 0.772074 0.546450 P\n0.936962 0.925787 0.303463 P\n0.764915 0.227926 0.953550 P\n0.945786 0.343075 0.777352 P\n0.712707 0.631662 0.427823 P\n0.372811 0.886652 0.041932 O\n0.126897 0.798185 0.122707 O\n0.054823 0.186068 0.764311 O\n0.301138 0.427095 0.467854 O\n0.162741 0.580378 0.301483 O\n0.778033 0.456987 0.404048 O\n0.423325 0.282544 0.628409 O\n0.458190 0.490302 0.290879 O\n0.153242 0.219973 0.605800 O\n0.655796 0.104124 0.755663 O\n0.958190 0.509698 0.209121 O\n0.917434 0.039660 0.661462 O\n0.654734 0.183665 0.544507 O\n0.278033 0.543013 0.095952 O\n0.662741 0.419622 0.198517 O\n0.801138 0.572905 0.032146 O\n0.154734 0.816335 0.955493 O\n0.417434 0.960340 0.838538 O\n0.626897 0.201815 0.377293 O\n0.155796 0.895876 0.744337 O\n0.872811 0.113348 0.458068 O\n0.653242 0.780027 0.894200 O\n0.445177 0.186068 0.264311 O\n0.923325 0.717456 0.871591 O\n0.076675 0.282544 0.128409 O\n0.554823 0.813932 0.735689 O\n0.346758 0.219973 0.105800 O\n0.127189 0.886652 0.541932 O\n0.844204 0.104124 0.255663 O\n0.373103 0.798185 0.622707 O\n0.582566 0.039660 0.161462 O\n0.845266 0.183665 0.044507 O\n0.198862 0.427095 0.967854 O\n0.337259 0.580378 0.801483 O\n0.721967 0.456987 0.904048 O\n0.345266 0.816335 0.455493 O\n0.082566 0.960340 0.338538 O\n0.041810 0.490302 0.790879 O\n0.344204 0.895876 0.244337 O\n0.846758 0.780027 0.394200 O\n0.541810 0.509698 0.709121 O\n0.576675 0.717456 0.371591 O\n0.221967 0.543013 0.595952 O\n0.837259 0.419622 0.698517 O\n0.698862 0.572905 0.532146 O\n0.945177 0.813932 0.235689 O\n0.873103 0.201815 0.877293 O\n0.627189 0.113348 0.958068 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.6025985637186824,
"density_atomic": 0.07394532550622661,
"volume": 973.6923802429836,
"volume_molar": 8.144045237170404,
"formula_full": "Li4 Ni4 P16 O48",
"formula_reduced": "LiNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -523.34412376,
"energy_per_atom": -7.268668385555555,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -480.20412376,
"band_gap": 0.004,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.491000Z",
"spacegroup": 14
},
{
"id": "mp-1247358",
"created_at": "2022-09-04T14:47:17.918076Z",
"structure_string": "Li12 Zr4 N8\n1.0\n6.110417 0.000000 0.002900\n0.000000 10.885454 0.000000\n-2.933740 0.000000 5.372595\nLi Zr N\n12 4 8\ndirect\n0.229206 0.063638 0.046234 Li\n0.770794 0.563638 0.453766 Li\n0.770794 0.936362 0.953766 Li\n0.229206 0.436362 0.546234 Li\n0.319595 0.524710 0.042650 Li\n0.680405 0.024710 0.457350 Li\n0.680405 0.475290 0.957350 Li\n0.319595 0.975290 0.542650 Li\n0.027998 0.299084 0.766074 Li\n0.972002 0.799084 0.733926 Li\n0.972002 0.700916 0.233926 Li\n0.027998 0.200916 0.266074 Li\n0.515656 0.203769 0.765974 Zr\n0.484344 0.703769 0.734026 Zr\n0.484344 0.796231 0.234026 Zr\n0.515656 0.296231 0.265974 Zr\n0.612068 0.853639 0.604290 N\n0.387932 0.353639 0.895710 N\n0.387932 0.146361 0.395710 N\n0.612068 0.646361 0.104290 N\n0.488758 0.553013 0.548291 N\n0.511242 0.053013 0.951709 N\n0.511242 0.446987 0.451709 N\n0.488758 0.946987 0.048291 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Zr",
"N"
],
"chemical_system": "Li-N-Zr",
"density": 2.6026179157820994,
"density_atomic": 0.06714245327910244,
"volume": 357.4489585632971,
"volume_molar": 8.969199762431595,
"formula_full": "Li12 Zr4 N8",
"formula_reduced": "Li3ZrN2",
"formula_anonymous": "AB2C3",
"energy": -140.06422041000002,
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"updated_at": "2021-11-28T01:38:03.566000Z",
"spacegroup": 14
},
{
"id": "mp-646116",
"created_at": "2022-09-04T14:43:56.121900Z",
"structure_string": "Na12 Mg4 C8 Br4 O24\n1.0\n0.000000 7.205674 7.205674\n7.205674 0.000000 7.205674\n7.205674 7.205674 0.000000\nNa Mg C Br O\n12 4 8 4 24\ndirect\n0.990085 0.509915 0.509915 Na\n0.259915 0.740085 0.259915 Na\n0.740085 0.259915 0.740085 Na\n0.990085 0.990085 0.509915 Na\n0.990085 0.509915 0.990085 Na\n0.259915 0.740085 0.740085 Na\n0.509915 0.990085 0.990085 Na\n0.740085 0.259915 0.259915 Na\n0.509915 0.990085 0.509915 Na\n0.259915 0.259915 0.740085 Na\n0.740085 0.740085 0.259915 Na\n0.509915 0.509915 0.990085 Na\n0.125000 0.125000 0.625000 Mg\n0.125000 0.125000 0.125000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.908900 0.908900 0.908900 C\n0.273300 0.908900 0.908900 C\n0.908900 0.273300 0.908900 C\n0.341100 0.341100 0.341100 C\n0.341100 0.341100 0.976700 C\n0.341100 0.976700 0.341100 C\n0.908900 0.908900 0.273300 C\n0.976700 0.341100 0.341100 C\n0.625000 0.625000 0.125000 Br\n0.125000 0.625000 0.625000 Br\n0.625000 0.625000 0.625000 Br\n0.625000 0.125000 0.625000 Br\n0.761317 0.275153 0.981765 O\n0.488683 0.974847 0.268235 O\n0.981765 0.761317 0.981765 O\n0.488683 0.268235 0.268235 O\n0.761317 0.981765 0.981765 O\n0.268235 0.974847 0.268235 O\n0.268235 0.268235 0.488683 O\n0.268235 0.488683 0.268235 O\n0.981765 0.981765 0.761317 O\n0.268235 0.974847 0.488683 O\n0.974847 0.268235 0.488683 O\n0.974847 0.488683 0.268235 O\n0.268235 0.488683 0.974847 O\n0.981765 0.275153 0.761317 O\n0.981765 0.981765 0.275153 O\n0.268235 0.268235 0.974847 O\n0.761317 0.981765 0.275153 O\n0.275153 0.761317 0.981765 O\n0.275153 0.981765 0.981765 O\n0.488683 0.268235 0.974847 O\n0.275153 0.981765 0.761317 O\n0.981765 0.761317 0.275153 O\n0.981765 0.275153 0.981765 O\n0.974847 0.268235 0.268235 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"Mg",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-Mg-Na-O",
"density": 2.6026361900706867,
"density_atomic": 0.06949435340710237,
"volume": 748.2622321180639,
"volume_molar": 8.66565478308995,
"formula_full": "Na12 Mg4 C8 Br4 O24",
"formula_reduced": "Na3MgC2BrO6",
"formula_anonymous": "ABC2D3E6",
"energy": -335.80195637,
"energy_per_atom": -6.457729930192309,
"energy_above_hull": null,
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"band_gap": 4.1531,
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"updated_at": "2021-11-28T01:36:20.714000Z",
"spacegroup": 227
},
{
"id": "mp-850211",
"created_at": "2022-09-04T14:45:27.099092Z",
"structure_string": "Li32 Co4 O20 F4\n1.0\n-2.876678 1.515163 5.289430\n2.228048 -8.349088 5.183300\n8.022829 5.160735 -0.500074\nLi Co O F\n32 4 20 4\ndirect\n0.096769 0.262708 0.050152 Li\n0.596775 0.762651 0.050151 Li\n0.846862 0.512566 0.550166 Li\n0.346836 0.012612 0.550164 Li\n0.413447 0.251204 0.266158 Li\n0.913459 0.751133 0.266164 Li\n0.163458 0.501142 0.766261 Li\n0.663517 0.001202 0.766285 Li\n0.133062 0.504835 0.117552 Li\n0.633115 0.004875 0.117588 Li\n0.882927 0.754726 0.617543 Li\n0.382872 0.254766 0.617574 Li\n0.777206 0.257769 0.141982 Li\n0.277208 0.757730 0.141971 Li\n0.527320 0.507699 0.642048 Li\n0.027300 0.007732 0.642032 Li\n0.454311 0.505686 0.343010 Li\n0.954336 0.005722 0.343038 Li\n0.204293 0.755676 0.842971 Li\n0.704288 0.255737 0.842951 Li\n0.105759 0.236593 0.385608 Li\n0.605733 0.736538 0.385566 Li\n0.855894 0.486621 0.885594 Li\n0.355852 0.986642 0.885604 Li\n0.850841 0.511857 0.230524 Li\n0.350796 0.011883 0.230528 Li\n0.600662 0.761834 0.730398 Li\n0.100695 0.261884 0.730429 Li\n0.167259 0.481210 0.449698 Li\n0.667244 0.981205 0.449701 Li\n0.917245 0.731225 0.949669 Li\n0.417193 0.231267 0.949666 Li\n0.972019 0.987376 0.019283 Co\n0.221500 0.737365 0.519181 Co\n0.471990 0.487363 0.019214 Co\n0.721543 0.237520 0.519301 Co\n0.394881 0.368143 0.132066 O\n0.894931 0.868263 0.131980 O\n0.144802 0.618191 0.631953 O\n0.644866 0.118070 0.632021 O\n0.101312 0.140148 0.175556 O\n0.601455 0.640327 0.175723 O\n0.851267 0.390253 0.675620 O\n0.351249 0.890149 0.675602 O\n0.845299 0.393208 0.034617 O\n0.345134 0.893270 0.034579 O\n0.595339 0.643169 0.534593 O\n0.095402 0.143114 0.534550 O\n0.405125 0.345018 0.469124 O\n0.905280 0.844919 0.469155 O\n0.155135 0.595129 0.969177 O\n0.655354 0.094980 0.969202 O\n0.147717 0.611456 0.324216 O\n0.647648 0.111328 0.324053 O\n0.897814 0.861446 0.824103 O\n0.397752 0.361354 0.823990 O\n0.885217 0.392866 0.360607 F\n0.385137 0.892821 0.360587 F\n0.635138 0.642939 0.860583 F\n0.135153 0.142886 0.860614 F\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Li",
"Co",
"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.6026427533397434,
"density_atomic": 0.11014052373778285,
"volume": 544.758622565161,
"volume_molar": 5.467688508851853,
"formula_full": "Li32 Co4 O20 F4",
"formula_reduced": "Li8CoO5F",
"formula_anonymous": "ABC5D8",
"energy": -319.98891498,
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"total_magnetization": 2e-05,
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"updated_at": "2021-11-28T01:37:02.861000Z",
"spacegroup": 1
},
{
"id": "mp-542912",
"created_at": "2022-09-04T14:45:12.127606Z",
"structure_string": "Fe2 H24 Pt2 Cl12 O12\n1.0\n-0.879537 7.101250 -0.785396\n-7.222741 0.004835 8.014116\n7.084167 -0.121978 6.393924\nFe H Pt Cl O\n2 24 2 12 12\ndirect\n0.500013 0.499740 0.000255 Fe\n0.500291 0.000229 0.499898 Fe\n0.211553 0.176595 0.479993 H\n0.216969 0.677120 0.979079 H\n0.698030 0.219161 0.562799 H\n0.699714 0.721829 0.066136 H\n0.343374 0.955724 0.740027 H\n0.345401 0.457509 0.240603 H\n0.302052 0.781058 0.437253 H\n0.300127 0.278045 0.933655 H\n0.656702 0.044364 0.259830 H\n0.654327 0.542308 0.759613 H\n0.788351 0.823390 0.519921 H\n0.783138 0.322796 0.020948 H\n0.328930 0.841719 0.289979 H\n0.326382 0.337845 0.786869 H\n0.671188 0.158456 0.710092 H\n0.673722 0.662298 0.213111 H\n0.873381 0.938505 0.612602 H\n0.872309 0.438988 0.111263 H\n0.551801 0.900760 0.771875 H\n0.553313 0.400983 0.270709 H\n0.126747 0.061447 0.387356 H\n0.127758 0.560964 0.888750 H\n0.448340 0.099326 0.228035 H\n0.446349 0.598807 0.729611 H\n0.999995 0.500039 0.499948 Pt\n0.999978 0.000008 0.999936 Pt\n0.075691 0.050831 0.777178 Cl\n0.073839 0.550412 0.276355 Cl\n0.173023 0.673015 0.599631 Cl\n0.170614 0.173365 0.100795 Cl\n0.826988 0.327042 0.400319 Cl\n0.829293 0.826640 0.899084 Cl\n0.726304 0.622939 0.452266 Cl\n0.726213 0.122955 0.949131 Cl\n0.924227 0.949153 0.222740 Cl\n0.926151 0.449646 0.723604 Cl\n0.273662 0.377115 0.547652 Cl\n0.273713 0.877077 0.050760 Cl\n0.554315 0.078415 0.304451 O\n0.553057 0.576739 0.805245 O\n0.445981 0.921975 0.695491 O\n0.446444 0.422630 0.195075 O\n0.778580 0.913789 0.530119 O\n0.772415 0.413064 0.032728 O\n0.617548 0.163426 0.607865 O\n0.617047 0.668376 0.111742 O\n0.382562 0.836721 0.392179 O\n0.382925 0.331581 0.888258 O\n0.221516 0.086233 0.469834 O\n0.227661 0.586847 0.967349 O\n",
"nsites": 52,
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"elements": [
"Fe",
"H",
"Pt",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-H-O-Pt",
"density": 2.602659573788038,
"density_atomic": 0.07127611866969896,
"volume": 729.5571219439357,
"volume_molar": 8.44903015539782,
"formula_full": "Fe2 H24 Pt2 Cl12 O12",
"formula_reduced": "FeH12Pt(ClO)6",
"formula_anonymous": "ABC6D6E12",
"energy": -256.12656387,
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"total_magnetization": 2e-06,
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"updated_at": "2021-11-28T01:36:55.406000Z",
"spacegroup": 148
},
{
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