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{
"id": "mp-758542",
"created_at": "2022-09-04T14:41:53.199285Z",
"structure_string": "Li24 Cu24 P24 O96\n1.0\n4.910996 -8.506095 0.000000\n4.910996 8.506095 0.000000\n0.000000 0.000000 21.619576\nLi Cu P O\n24 24 24 96\ndirect\n0.145822 0.828561 0.673811 Li\n0.189130 0.881436 0.009392 Li\n0.180139 0.790413 0.374383 Li\n0.118564 0.307694 0.676058 Li\n0.331380 0.686741 0.823082 Li\n0.313259 0.644639 0.489749 Li\n0.355361 0.668620 0.156415 Li\n0.171439 0.317261 0.340478 Li\n0.209587 0.389726 0.041050 Li\n0.610274 0.819861 0.707717 Li\n0.307694 0.189130 0.842725 Li\n0.317261 0.145822 0.507145 Li\n0.682739 0.854178 0.007145 Li\n0.692306 0.810870 0.342725 Li\n0.389726 0.180139 0.207717 Li\n0.790413 0.610274 0.541050 Li\n0.828561 0.682739 0.840478 Li\n0.644639 0.331380 0.656415 Li\n0.686741 0.355361 0.989749 Li\n0.668620 0.313259 0.323082 Li\n0.881436 0.692306 0.176058 Li\n0.819861 0.209587 0.874383 Li\n0.810870 0.118564 0.509392 Li\n0.854178 0.171439 0.173811 Li\n0.997968 0.956539 0.427671 Cu\n0.047627 0.558107 0.909267 Cu\n0.044183 0.515791 0.245237 Cu\n0.979164 0.458553 0.583746 Cu\n0.479389 0.020836 0.917080 Cu\n0.471608 0.955817 0.578571 Cu\n0.043461 0.041428 0.094337 Cu\n0.510480 0.952373 0.242600 Cu\n0.041428 0.997968 0.261004 Cu\n0.441893 0.489520 0.575934 Cu\n0.484209 0.528392 0.911904 Cu\n0.541447 0.520611 0.250413 Cu\n0.458553 0.479389 0.750413 Cu\n0.515791 0.471608 0.411904 Cu\n0.558107 0.510480 0.075934 Cu\n0.958572 0.002032 0.761004 Cu\n0.489520 0.047627 0.742600 Cu\n0.956539 0.958572 0.594337 Cu\n0.528392 0.044183 0.078571 Cu\n0.520611 0.979164 0.417080 Cu\n0.020836 0.541447 0.083746 Cu\n0.955817 0.484209 0.745237 Cu\n0.952373 0.441893 0.409267 Cu\n0.002032 0.043461 0.927671 Cu\n0.173634 0.863460 0.814274 P\n0.125854 0.767420 0.506512 P\n0.217264 0.875389 0.152390 P\n0.124611 0.341875 0.819057 P\n0.330275 0.693214 0.009381 P\n0.136540 0.310174 0.480940 P\n0.306786 0.637061 0.676048 P\n0.362939 0.669725 0.342714 P\n0.232580 0.358434 0.173179 P\n0.641566 0.874146 0.839846 P\n0.341875 0.217264 0.985724 P\n0.310174 0.173634 0.647607 P\n0.689826 0.826366 0.147607 P\n0.658125 0.782736 0.485724 P\n0.358434 0.125854 0.339846 P\n0.767420 0.641566 0.673179 P\n0.637061 0.330275 0.842714 P\n0.693214 0.362939 0.176048 P\n0.863460 0.689826 0.980940 P\n0.669725 0.306786 0.509381 P\n0.875389 0.658125 0.319057 P\n0.782736 0.124611 0.652390 P\n0.874146 0.232580 0.006512 P\n0.826366 0.136540 0.314274 P\n0.026099 0.704758 0.799525 O\n0.119451 0.983453 0.834827 O\n0.009112 0.665333 0.558690 O\n0.119463 0.921663 0.495301 O\n0.176086 0.986700 0.188909 O\n0.063069 0.725217 0.132761 O\n0.081883 0.667346 0.447316 O\n0.267083 0.923916 0.752124 O\n0.302954 0.959468 0.091397 O\n0.140615 0.620535 0.680670 O\n0.203509 0.706222 0.971834 O\n0.285706 0.849497 0.860706 O\n0.199828 0.631866 0.316742 O\n0.295225 0.814237 0.525885 O\n0.040532 0.343487 0.758064 O\n0.324911 0.833367 0.190554 O\n0.166633 0.491544 0.857221 O\n0.013300 0.189386 0.855576 O\n0.076084 0.343167 0.418790 O\n0.016547 0.135998 0.501494 O\n0.258278 0.632532 0.074856 O\n0.078337 0.197800 0.161968 O\n0.150503 0.436209 0.527372 O\n0.185763 0.480988 0.192551 O\n0.374254 0.741722 0.408189 O\n0.293778 0.497288 0.638500 O\n0.367468 0.625746 0.741523 O\n0.368134 0.567962 0.983409 O\n0.432038 0.800172 0.650075 O\n0.479920 0.859385 0.014004 O\n0.379465 0.520080 0.347337 O\n0.135998 0.119451 0.668160 O\n0.189386 0.176086 0.022243 O\n0.274783 0.337852 0.799428 O\n0.332654 0.414537 0.113982 O\n0.502712 0.796491 0.305167 O\n0.197800 0.119463 0.328634 O\n0.295242 0.321341 0.466191 O\n0.334667 0.343779 0.225356 O\n0.519012 0.704775 0.859218 O\n0.585463 0.918117 0.780649 O\n0.563791 0.714294 0.194039 O\n0.343487 0.302954 0.924731 O\n0.656221 0.990888 0.892023 O\n0.508456 0.675089 0.523888 O\n0.343167 0.267083 0.585457 O\n0.662148 0.936931 0.466094 O\n0.678659 0.973901 0.132858 O\n0.321341 0.026099 0.632858 O\n0.337852 0.063069 0.966094 O\n0.656833 0.732917 0.085457 O\n0.491544 0.324911 0.023888 O\n0.343779 0.009112 0.392023 O\n0.656513 0.697046 0.424731 O\n0.436209 0.285706 0.694039 O\n0.414537 0.081883 0.280649 O\n0.480988 0.295225 0.359218 O\n0.665333 0.656221 0.725356 O\n0.704758 0.678659 0.966191 O\n0.802200 0.880537 0.828634 O\n0.497288 0.203509 0.805167 O\n0.667346 0.585463 0.613982 O\n0.725217 0.662148 0.299428 O\n0.810614 0.823914 0.522243 O\n0.864002 0.880549 0.168160 O\n0.620535 0.479920 0.847337 O\n0.520080 0.140615 0.514004 O\n0.567962 0.199828 0.150075 O\n0.631866 0.432038 0.483409 O\n0.632532 0.374254 0.241523 O\n0.706222 0.502712 0.138500 O\n0.625746 0.258278 0.908189 O\n0.814237 0.519012 0.692551 O\n0.849497 0.563791 0.027372 O\n0.921663 0.802200 0.661968 O\n0.741722 0.367468 0.574856 O\n0.983453 0.864002 0.001494 O\n0.923916 0.656833 0.918790 O\n0.986700 0.810614 0.355576 O\n0.833367 0.508456 0.357221 O\n0.675089 0.166633 0.690554 O\n0.959468 0.656513 0.258064 O\n0.704775 0.185763 0.025885 O\n0.800172 0.368134 0.816742 O\n0.714294 0.150503 0.360706 O\n0.796491 0.293778 0.471834 O\n0.859385 0.379465 0.180670 O\n0.697046 0.040532 0.591397 O\n0.732917 0.076084 0.252124 O\n0.918117 0.332654 0.947316 O\n0.936931 0.274783 0.632761 O\n0.823914 0.013300 0.688909 O\n0.880537 0.078337 0.995301 O\n0.990888 0.334667 0.058690 O\n0.880549 0.016547 0.334827 O\n0.973901 0.295242 0.299525 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.6506658438599637,
"density_atomic": 0.09301056969808788,
"volume": 1806.2463281896632,
"volume_molar": 6.474684306899588,
"formula_full": "Li24 Cu24 P24 O96",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -1105.44383609,
"energy_per_atom": -6.580022833869048,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1039.49183609,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.5406104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.916000Z",
"spacegroup": 170
},
{
"id": "mp-1196098",
"created_at": "2022-09-04T14:42:26.924298Z",
"structure_string": "Gd4 H88 C28 N4 Cl8 O36\n1.0\n9.313909 0.000000 0.000000\n0.000000 15.441644 0.000000\n-5.085425 0.000000 11.584711\nGd H C N Cl O\n4 88 28 4 8 36\ndirect\n0.494934 0.489362 0.247885 Gd\n0.494934 0.010638 0.747885 Gd\n0.505066 0.510638 0.752115 Gd\n0.505066 0.989362 0.252115 Gd\n0.854027 0.504959 0.357599 H\n0.854027 0.995041 0.857599 H\n0.145973 0.495041 0.642401 H\n0.145973 0.004959 0.142401 H\n0.812585 0.464651 0.457700 H\n0.812585 0.035349 0.957700 H\n0.187415 0.535349 0.542300 H\n0.187415 0.964651 0.042300 H\n0.134767 0.458387 0.153693 H\n0.134767 0.041613 0.653693 H\n0.865233 0.541613 0.846307 H\n0.865233 0.958387 0.346307 H\n0.177020 0.513046 0.269854 H\n0.177020 0.986954 0.769854 H\n0.822980 0.486954 0.730146 H\n0.822980 0.013046 0.230146 H\n0.460358 0.669034 0.125820 H\n0.460358 0.830966 0.625820 H\n0.539642 0.330966 0.874180 H\n0.539642 0.169034 0.374180 H\n0.511688 0.685038 0.260007 H\n0.511688 0.814962 0.760007 H\n0.488312 0.314962 0.739993 H\n0.488312 0.185038 0.239993 H\n0.133915 0.940162 0.474042 H\n0.133915 0.559838 0.974042 H\n0.866085 0.059838 0.525958 H\n0.866085 0.440162 0.025958 H\n0.413052 0.789317 0.026026 H\n0.413052 0.710683 0.526026 H\n0.586948 0.210683 0.973974 H\n0.586948 0.289317 0.473974 H\n0.431246 0.714335 0.948130 H\n0.431246 0.785665 0.448130 H\n0.568754 0.285665 0.051870 H\n0.568754 0.214335 0.551870 H\n0.082209 0.660666 0.765758 H\n0.082209 0.839334 0.265758 H\n0.917791 0.339334 0.234242 H\n0.917791 0.160666 0.734242 H\n0.136553 0.773217 0.783633 H\n0.136553 0.726783 0.283633 H\n0.863447 0.226783 0.216367 H\n0.863447 0.273217 0.716367 H\n0.175777 0.707200 0.680389 H\n0.175777 0.792800 0.180389 H\n0.824223 0.292800 0.319611 H\n0.824223 0.207200 0.819611 H\n0.816413 0.694007 0.730773 H\n0.816413 0.805993 0.230773 H\n0.183587 0.305993 0.269227 H\n0.183587 0.194007 0.769227 H\n0.709829 0.773372 0.624570 H\n0.709829 0.726628 0.124570 H\n0.290171 0.226628 0.375430 H\n0.290171 0.273372 0.875430 H\n0.871239 0.807076 0.754291 H\n0.871239 0.692924 0.254291 H\n0.128761 0.192924 0.245709 H\n0.128761 0.307076 0.745709 H\n0.871262 0.612115 0.589953 H\n0.871262 0.887885 0.089953 H\n0.128738 0.387885 0.410047 H\n0.128738 0.112115 0.910047 H\n0.955374 0.662130 0.500952 H\n0.955374 0.837870 0.000952 H\n0.044626 0.337870 0.499048 H\n0.044626 0.162130 0.999048 H\n0.758466 0.689628 0.481679 H\n0.758466 0.810372 0.981679 H\n0.241534 0.310372 0.518321 H\n0.241534 0.189628 0.018321 H\n0.969392 0.878539 0.639701 H\n0.969392 0.621461 0.139701 H\n0.030608 0.121461 0.360299 H\n0.030608 0.378539 0.860299 H\n0.823634 0.839035 0.506605 H\n0.823634 0.660965 0.006605 H\n0.176366 0.160965 0.493395 H\n0.176366 0.339035 0.993395 H\n0.182475 0.831546 0.584263 H\n0.182475 0.668454 0.084263 H\n0.817525 0.168454 0.415737 H\n0.817525 0.331546 0.915737 H\n0.051372 0.772919 0.463565 H\n0.051372 0.727081 0.963565 H\n0.948628 0.227081 0.536435 H\n0.948628 0.272919 0.036435 H\n0.492252 0.550061 0.493357 C\n0.492252 0.949939 0.993357 C\n0.507748 0.449939 0.506643 C\n0.507748 0.050061 0.006643 C\n0.590917 0.494113 0.028921 C\n0.590917 0.005887 0.528921 C\n0.409083 0.505887 0.971079 C\n0.409083 0.994113 0.471079 C\n0.094869 0.719615 0.721829 C\n0.094869 0.780385 0.221829 C\n0.905131 0.280385 0.278171 C\n0.905131 0.219615 0.778171 C\n0.825038 0.755358 0.689914 C\n0.825038 0.744642 0.189914 C\n0.174962 0.244642 0.310086 C\n0.174962 0.255358 0.810086 C\n0.875773 0.671771 0.544325 C\n0.875773 0.828229 0.044325 C\n0.124227 0.328229 0.455675 C\n0.124227 0.171771 0.955675 C\n0.942713 0.828646 0.572651 C\n0.942713 0.671354 0.072651 C\n0.057287 0.171354 0.427349 C\n0.057287 0.328646 0.927349 C\n0.062251 0.830304 0.517996 C\n0.062251 0.669696 0.017996 C\n0.937749 0.169696 0.482004 C\n0.937749 0.330304 0.982004 C\n0.936350 0.743513 0.631418 N\n0.936350 0.756487 0.131418 N\n0.063650 0.256487 0.368582 N\n0.063650 0.243513 0.868582 N\n0.456491 0.318580 0.169251 Cl\n0.456491 0.181420 0.669251 Cl\n0.543509 0.681420 0.830749 Cl\n0.543509 0.818580 0.330749 Cl\n0.933255 0.066232 0.132414 Cl\n0.933255 0.433768 0.632414 Cl\n0.066745 0.933768 0.867586 Cl\n0.066745 0.566232 0.367586 Cl\n0.489932 0.581832 0.400735 O\n0.489932 0.918168 0.900735 O\n0.510068 0.418168 0.599265 O\n0.510068 0.081832 0.099265 O\n0.766890 0.480186 0.374239 O\n0.766890 0.019814 0.874239 O\n0.233110 0.519814 0.625761 O\n0.233110 0.980186 0.125761 O\n0.483590 0.592299 0.576724 O\n0.483590 0.907701 0.076724 O\n0.516410 0.407701 0.423276 O\n0.516410 0.092299 0.923276 O\n0.222330 0.486982 0.217865 O\n0.222330 0.013018 0.717865 O\n0.777670 0.513018 0.782135 O\n0.777670 0.986982 0.282135 O\n0.653681 0.488508 0.137339 O\n0.653681 0.011492 0.637339 O\n0.346319 0.511492 0.862661 O\n0.346319 0.988508 0.362661 O\n0.499026 0.638957 0.203118 O\n0.499026 0.861043 0.703118 O\n0.500974 0.361043 0.796882 O\n0.500974 0.138957 0.296882 O\n0.662393 0.490874 0.961852 O\n0.662393 0.009126 0.461852 O\n0.337607 0.509126 0.038148 O\n0.337607 0.990874 0.538148 O\n0.034876 0.906877 0.448309 O\n0.034876 0.593123 0.948309 O\n0.965124 0.093123 0.551691 O\n0.965124 0.406877 0.051691 O\n0.389698 0.727458 0.006935 O\n0.389698 0.772542 0.506935 O\n0.610302 0.272542 0.993065 O\n0.610302 0.227458 0.493065 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Gd-H-N-O",
"density": 1.9630098141953398,
"density_atomic": 0.10083203946583849,
"volume": 1666.1370819234273,
"volume_molar": 5.972447638570554,
"formula_full": "Gd4 H88 C28 N4 Cl8 O36",
"formula_reduced": "GdH22C7NCl2O9",
"formula_anonymous": "ABC2D7E9F22",
"energy": -1006.85516661,
"energy_per_atom": -5.993185515535714,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -975.76716661,
"band_gap": 2.9811,
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"is_magnetic": true,
"total_magnetization": 28.2460192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.578000Z",
"spacegroup": 14
},
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
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0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
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"updated_at": "2021-11-28T01:34:35.006000Z",
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},
{
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},
{
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H\n0.014820 0.249035 0.146347 H\n0.514827 0.250963 0.646347 H\n0.111301 0.628212 0.894522 H\n0.611312 0.871771 0.394541 H\n0.888695 0.371803 0.105493 H\n0.388653 0.128234 0.605482 H\n0.118969 0.874787 0.892702 H\n0.618966 0.625227 0.392694 H\n0.881028 0.125246 0.107318 H\n0.381022 0.374760 0.607295 H\n0.646775 0.249315 0.999638 N\n0.146797 0.250686 0.499639 N\n0.353332 0.750688 0.000330 N\n0.853193 0.749315 0.500334 N\n0.103775 0.526439 0.747911 N\n0.603730 0.973585 0.247893 N\n0.896224 0.473602 0.252079 N\n0.396238 0.026388 0.752093 N\n0.619333 0.061082 0.875951 N\n0.119329 0.438781 0.375945 N\n0.380679 0.938818 0.124075 N\n0.880674 0.561221 0.624056 N\n0.113174 0.748674 0.873818 N\n0.613193 0.751348 0.373810 N\n0.886815 0.251357 0.126213 N\n0.386767 0.248681 0.626205 N\n0.625801 0.557588 0.887769 O\n0.125832 0.941986 0.387649 O\n0.374147 0.442573 0.112297 O\n0.874151 0.057581 0.612357 O\n0.590948 0.563840 0.737586 O\n0.090561 0.936169 0.237701 O\n0.409077 0.436120 0.262402 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F\n0.925871 0.057135 0.934477 F\n0.424646 0.443802 0.434471 F\n0.075504 0.943962 0.065553 F\n0.574981 0.556576 0.565469 F\n0.350422 0.451359 0.942033 F\n0.851502 0.047615 0.442010 F\n0.648326 0.547368 0.058035 F\n0.148823 0.952038 0.558003 F\n",
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"updated_at": "2021-11-28T01:34:46.495000Z",
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},
{
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0.113055 Zn\n0.844559 0.009967 0.739429 Zn\n0.165408 0.155441 0.739429 Zn\n0.155441 0.990033 0.239429 Zn\n0.494522 0.324439 0.744590 Zn\n0.834592 0.844559 0.239429 Zn\n0.498180 0.836663 0.743961 Zn\n0.009967 0.165408 0.239429 Zn\n0.324439 0.829917 0.244590 Zn\n0.501820 0.163337 0.243961 Zn\n0.661517 0.498180 0.243961 Zn\n0.675561 0.170083 0.744590 Zn\n0.338483 0.501820 0.743961 Zn\n0.829917 0.505478 0.744590 Zn\n0.666035 0.002536 0.113055 Zn\n0.990033 0.834592 0.739429 Zn\n0.170083 0.494522 0.244590 Zn\n0.163337 0.661517 0.743961 Zn\n0.505478 0.675561 0.244590 Zn\n0.333965 0.997464 0.613055 Zn\n0.663499 0.666035 0.613055 Zn\n0.829009 0.840156 0.624230 P\n0.500614 0.674598 0.634390 P\n0.492089 0.836718 0.134934 P\n0.344629 0.507911 0.134934 P\n0.331350 0.003798 0.216643 P\n0.836718 0.344629 0.634934 P\n0.163282 0.655371 0.134934 P\n0.996202 0.327552 0.216643 P\n0.327552 0.331350 0.716643 P\n0.840156 0.011147 0.124230 P\n0.170991 0.159844 0.124230 P\n0.826016 0.500614 0.134390 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},
{
"id": "mp-1246405",
"created_at": "2022-09-04T14:43:51.564990Z",
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{
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{
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"updated_at": "2021-11-28T01:37:42.349000Z",
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},
{
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"created_at": "2022-09-04T14:45:19.988261Z",
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"updated_at": "2021-11-28T01:36:57.148000Z",
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},
{
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"created_at": "2022-09-04T14:41:35.530409Z",
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"updated_at": "2021-11-28T01:35:29.700000Z",
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{
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"updated_at": "2021-11-28T01:36:31.174000Z",
"spacegroup": 63
}
]
}