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{
"count": 146323,
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"results": [
{
"id": "mp-760210",
"created_at": "2022-09-04T14:47:18.674788Z",
"structure_string": "Na4 Li8 Ni4 P4 C4 O28\n1.0\n0.366694 5.054724 0.000037\n-0.001249 0.000137 13.142522\n8.461381 0.140520 -0.000733\nNa Li Ni P C O\n4 8 4 4 4 28\ndirect\n0.271980 0.010835 0.266840 Na\n0.271978 0.510892 0.266899 Na\n0.727834 0.260994 0.733179 Na\n0.727943 0.761010 0.733143 Na\n0.786074 0.136900 0.102172 Li\n0.786170 0.636856 0.102138 Li\n0.213916 0.386883 0.897876 Li\n0.213942 0.886922 0.897776 Li\n0.263769 0.247418 0.276846 Li\n0.263965 0.747390 0.276855 Li\n0.736180 0.997531 0.723181 Li\n0.736181 0.497560 0.723221 Li\n0.790025 0.875692 0.336574 Ni\n0.210219 0.625757 0.663289 Ni\n0.789719 0.375710 0.336783 Ni\n0.210132 0.125778 0.663231 Ni\n0.730083 0.128072 0.411730 P\n0.730180 0.628035 0.411704 P\n0.269801 0.378037 0.588306 P\n0.269897 0.878035 0.588245 P\n0.689117 0.382099 0.047362 C\n0.689140 0.882120 0.047266 C\n0.310816 0.132071 0.952684 C\n0.310989 0.632065 0.952707 C\n0.388981 0.144473 0.092586 O\n0.389143 0.644428 0.092623 O\n0.610988 0.394575 0.907468 O\n0.611007 0.894633 0.907384 O\n0.937549 0.381426 0.073971 O\n0.937605 0.881480 0.073891 O\n0.062374 0.131453 0.926064 O\n0.062549 0.631439 0.926102 O\n0.514664 0.369816 0.169559 O\n0.514767 0.869814 0.169476 O\n0.485229 0.119901 0.830432 O\n0.485381 0.619870 0.830450 O\n0.797720 0.034166 0.302845 O\n0.797667 0.534156 0.302876 O\n0.202196 0.284251 0.697236 O\n0.202249 0.784242 0.697281 O\n0.843704 0.219272 0.308818 O\n0.843814 0.719263 0.308695 O\n0.156162 0.469348 0.691184 O\n0.156313 0.969340 0.691059 O\n0.148600 0.370682 0.427954 O\n0.148711 0.870616 0.427927 O\n0.851265 0.120792 0.572095 O\n0.851369 0.620807 0.572031 O\n0.423176 0.139448 0.443553 O\n0.423240 0.639477 0.443588 O\n0.576710 0.389428 0.556451 O\n0.576837 0.889367 0.556349 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-P",
"density": 2.964160453491335,
"density_atomic": 0.09262100219293508,
"volume": 561.4277406724761,
"volume_molar": 6.501917078650824,
"formula_full": "Na4 Li8 Ni4 P4 C4 O28",
"formula_reduced": "NaLi2NiPCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -358.91012467,
"energy_per_atom": -6.9021177821153845,
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"energy_uncorrected": -329.51012467,
"band_gap": 3.5529,
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"is_magnetic": true,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.683000Z",
"spacegroup": 4
},
{
"id": "mp-1234777",
"created_at": "2022-09-04T14:47:23.317598Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.222358 0.020418 -1.901337\n-2.472388 8.570998 0.198779\n0.091082 0.394072 9.040205\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.835893 0.055591 0.673256 Mg\n0.254336 0.771997 0.210981 Co\n0.616207 0.545728 0.873474 Co\n0.087076 0.846842 0.500754 Co\n0.394798 0.457941 0.140165 Co\n0.877693 0.099476 0.390768 Co\n0.745606 0.311916 0.825850 Co\n0.226042 0.430378 0.537791 Ag\n0.776528 0.485308 0.509496 Ag\n0.230398 0.212081 0.847982 P\n0.746440 0.818852 0.162580 P\n0.398649 0.151125 0.388871 P\n0.141428 0.641918 0.842642 P\n0.573918 0.784241 0.579675 P\n0.903370 0.406331 0.177500 P\n0.325631 0.118059 0.139201 H\n0.185192 0.896537 0.894033 H\n0.673095 0.837908 0.896116 H\n0.824060 0.151064 0.105631 H\n0.322089 0.556041 0.911680 O\n0.201906 0.793010 0.952084 O\n0.599922 0.884228 0.723598 O\n0.871319 0.262656 0.066105 O\n0.407203 0.321926 0.341968 O\n0.128910 0.689924 0.675196 O\n0.571463 0.613675 0.626017 O\n0.907299 0.339360 0.339919 O\n0.206576 0.080911 0.463493 O\n0.349358 0.048576 0.236316 O\n0.741887 0.780117 0.990258 O\n0.749568 0.990541 0.170732 O\n0.298626 0.239971 0.022666 O\n0.149972 0.035026 0.806032 O\n0.542487 0.711426 0.206285 O\n0.963654 0.782727 0.263146 O\n0.422965 0.300651 0.777484 O\n0.788197 0.869649 0.526241 O\n0.915704 0.540699 0.854402 O\n0.623748 0.140842 0.498354 O\n0.126547 0.522830 0.176455 O\n0.363230 0.792530 0.450693 O\n0.705678 0.475651 0.111600 O\n0.015328 0.266242 0.760948 O\n",
"nsites": 43,
"nelements": 6,
"elements": [
"Mg",
"Co",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-Co-H-Mg-O-P",
"density": 3.993683155211505,
"density_atomic": 0.08858004338168124,
"volume": 485.43665546332977,
"volume_molar": 6.798529928520455,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -296.97543617,
"energy_per_atom": -6.9064054923255815,
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"energy_uncorrected": -270.65943617,
"band_gap": 0.4089999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.159000Z",
"spacegroup": 1
},
{
"id": "mp-1218712",
"created_at": "2022-09-04T14:47:25.480864Z",
"structure_string": "Sr12 Ca2 Y4 Ga6 Cu12 O42\n1.0\n2.757631 11.885383 0.000000\n-2.757631 11.885383 0.000000\n0.000000 3.675765 15.751851\nSr Ca Y Ga Cu O\n12 2 4 6 12 42\ndirect\n0.166341 0.636351 0.283865 Sr\n0.166461 0.636415 0.616764 Sr\n0.164934 0.635428 0.950570 Sr\n0.833539 0.363592 0.384789 Sr\n0.833647 0.363676 0.717741 Sr\n0.835041 0.364533 0.050710 Sr\n0.363676 0.833647 0.217741 Sr\n0.364533 0.835041 0.550710 Sr\n0.363592 0.833539 0.884789 Sr\n0.635428 0.164934 0.450570 Sr\n0.636351 0.166341 0.783865 Sr\n0.636415 0.166461 0.116764 Sr\n0.999971 0.500098 0.999933 Ca\n0.500098 0.999971 0.499933 Ca\n0.999899 0.500063 0.665754 Y\n0.999866 0.500047 0.334281 Y\n0.500063 0.999899 0.165754 Y\n0.500047 0.999866 0.834281 Y\n0.180665 0.819327 0.097497 Ga\n0.180901 0.818923 0.764395 Ga\n0.180793 0.819188 0.430999 Ga\n0.819188 0.180793 0.930999 Ga\n0.819327 0.180665 0.597497 Ga\n0.818923 0.180901 0.264395 Ga\n0.072156 0.573545 0.475626 Cu\n0.072484 0.573393 0.809472 Cu\n0.072474 0.573447 0.141724 Cu\n0.927605 0.426717 0.190376 Cu\n0.927562 0.426379 0.524234 Cu\n0.927582 0.426630 0.858031 Cu\n0.426630 0.927582 0.358030 Cu\n0.426717 0.927605 0.690376 Cu\n0.426379 0.927562 0.024234 Cu\n0.573393 0.072484 0.309472 Cu\n0.573447 0.072474 0.641724 Cu\n0.573545 0.072156 0.975625 Cu\n0.308180 0.318561 0.564080 O\n0.316412 0.310155 0.894013 O\n0.310341 0.311757 0.229861 O\n0.690267 0.687983 0.270391 O\n0.692028 0.681283 0.606335 O\n0.683070 0.690445 0.936299 O\n0.681283 0.692028 0.106335 O\n0.690445 0.683070 0.436299 O\n0.687983 0.690267 0.770391 O\n0.310155 0.316412 0.394013 O\n0.311757 0.310341 0.729861 O\n0.318561 0.308180 0.064080 O\n0.631482 0.220736 0.267623 O\n0.631909 0.220356 0.601189 O\n0.630523 0.222451 0.934385 O\n0.368080 0.779617 0.385027 O\n0.368213 0.779290 0.718717 O\n0.369340 0.777744 0.051988 O\n0.779290 0.368213 0.218717 O\n0.777744 0.369340 0.551988 O\n0.779617 0.368080 0.885027 O\n0.222451 0.630523 0.434385 O\n0.220736 0.631482 0.767623 O\n0.220356 0.631909 0.101189 O\n0.822229 0.812026 0.391961 O\n0.814481 0.814191 0.728598 O\n0.811309 0.823041 0.063089 O\n0.188921 0.176849 0.107924 O\n0.177004 0.188782 0.436842 O\n0.186216 0.185340 0.771264 O\n0.185340 0.186216 0.271264 O\n0.176849 0.188921 0.607924 O\n0.188782 0.177004 0.936842 O\n0.823041 0.811309 0.563089 O\n0.812026 0.822229 0.891961 O\n0.814191 0.814481 0.228598 O\n0.865704 0.133144 0.381795 O\n0.867047 0.132904 0.714767 O\n0.866653 0.134267 0.048092 O\n0.132904 0.867047 0.214767 O\n0.134267 0.866653 0.548092 O\n0.133144 0.865704 0.881795 O\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Ga",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-Ga-O-Sr-Y",
"density": 5.3715000984998325,
"density_atomic": 0.07554116499046616,
"volume": 1032.549604044949,
"volume_molar": 7.971998791334551,
"formula_full": "Sr12 Ca2 Y4 Ga6 Cu12 O42",
"formula_reduced": "Sr6CaY2Ga3(Cu2O7)3",
"formula_anonymous": "AB2C3D6E6F21",
"energy": -514.74793621,
"energy_per_atom": -6.599332515512821,
"energy_above_hull": null,
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"energy_uncorrected": -485.89393621,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:11.929000Z",
"spacegroup": 9
},
{
"id": "mp-1199371",
"created_at": "2022-09-04T14:47:23.755632Z",
"structure_string": "Ga4 P8 H60 C20 N8 O32\n1.0\n15.468246 0.000000 0.000000\n0.000000 9.099018 0.000000\n0.000000 8.980658 9.200829\nGa P H C N O\n4 8 60 20 8 32\ndirect\n0.995709 0.264388 0.244151 Ga\n0.504291 0.264388 0.744151 Ga\n0.004291 0.735612 0.755849 Ga\n0.495709 0.735612 0.255849 Ga\n0.912461 0.847426 0.497023 P\n0.587539 0.847426 0.997023 P\n0.087539 0.152574 0.502977 P\n0.412461 0.152574 0.002977 P\n0.891973 0.661715 0.995643 P\n0.608027 0.661715 0.495643 P\n0.108027 0.338285 0.004357 P\n0.391973 0.338285 0.504357 P\n0.797730 0.712702 0.487479 H\n0.702270 0.712702 0.987479 H\n0.202270 0.287298 0.512521 H\n0.297730 0.287298 0.012521 H\n0.810772 0.131068 0.486482 H\n0.689228 0.131068 0.986482 H\n0.189228 0.868932 0.513518 H\n0.310772 0.868932 0.013518 H\n0.676065 0.459925 0.350416 H\n0.823935 0.459925 0.850416 H\n0.323935 0.540075 0.649584 H\n0.176065 0.540075 0.149584 H\n0.758650 0.455427 0.255360 H\n0.741350 0.455427 0.755360 H\n0.241350 0.544573 0.744640 H\n0.258650 0.544573 0.244640 H\n0.620035 0.314355 0.255333 H\n0.879965 0.314355 0.755333 H\n0.379965 0.685645 0.744667 H\n0.120035 0.685645 0.244667 H\n0.704797 0.126762 0.346649 H\n0.795203 0.126762 0.846649 H\n0.295203 0.873238 0.653351 H\n0.204797 0.873238 0.153351 H\n0.581730 0.962846 0.486161 H\n0.918270 0.962846 0.986161 H\n0.418270 0.037154 0.513839 H\n0.081730 0.037154 0.013839 H\n0.557421 0.148835 0.485747 H\n0.942579 0.148835 0.985747 H\n0.442579 0.851165 0.514253 H\n0.057421 0.851165 0.014253 H\n0.704724 0.854540 0.625195 H\n0.795276 0.854540 0.125195 H\n0.295276 0.145460 0.374805 H\n0.204724 0.145460 0.874805 H\n0.619228 0.866576 0.713383 H\n0.880772 0.866576 0.213383 H\n0.380772 0.133424 0.286617 H\n0.119228 0.133424 0.786617 H\n0.758408 0.008168 0.711987 H\n0.741592 0.008168 0.211987 H\n0.241592 0.991832 0.288013 H\n0.258408 0.991832 0.788013 H\n0.676136 0.200910 0.615347 H\n0.823864 0.200910 0.115347 H\n0.323864 0.799090 0.384653 H\n0.176136 0.799090 0.884653 H\n0.870164 0.266307 0.579396 H\n0.629836 0.266307 0.079396 H\n0.129836 0.733693 0.420604 H\n0.370164 0.733693 0.920604 H\n0.790209 0.467493 0.479267 H\n0.709791 0.467493 0.979267 H\n0.209791 0.532507 0.520733 H\n0.290209 0.532507 0.020733 H\n0.871377 0.452829 0.386113 H\n0.628623 0.452829 0.886113 H\n0.128623 0.547171 0.613887 H\n0.371377 0.547171 0.113887 H\n0.716183 0.359583 0.350879 C\n0.783817 0.359583 0.850879 C\n0.283817 0.640417 0.649121 C\n0.216183 0.640417 0.149121 C\n0.662755 0.220266 0.350333 C\n0.837245 0.220266 0.850333 C\n0.337245 0.779734 0.649667 C\n0.162755 0.779734 0.149667 C\n0.662525 0.957294 0.619153 C\n0.837475 0.957294 0.119153 C\n0.337475 0.042706 0.380847 C\n0.162525 0.042706 0.880847 C\n0.716081 0.099991 0.616226 C\n0.783919 0.099991 0.116226 C\n0.283919 0.900009 0.383774 C\n0.216081 0.900009 0.883774 C\n0.829627 0.365009 0.481924 C\n0.670373 0.365009 0.981924 C\n0.170373 0.634991 0.518076 C\n0.329627 0.634991 0.018076 C\n0.771879 0.233578 0.483502 N\n0.728121 0.233578 0.983502 N\n0.228121 0.766422 0.516498 N\n0.271879 0.766422 0.016498 N\n0.609062 0.073645 0.484701 N\n0.890938 0.073645 0.984701 N\n0.390938 0.926355 0.515299 N\n0.109062 0.926355 0.015299 N\n0.848843 0.962959 0.506674 O\n0.651157 0.962959 0.006674 O\n0.151157 0.037041 0.493326 O\n0.348843 0.037041 0.993326 O\n0.864402 0.699586 0.491502 O\n0.635598 0.699586 0.991502 O\n0.135598 0.300414 0.508498 O\n0.364402 0.300414 0.008498 O\n0.969820 0.989688 0.356992 O\n0.530180 0.989688 0.856992 O\n0.030180 0.010312 0.643008 O\n0.469820 0.010312 0.143008 O\n0.973771 0.704006 0.632115 O\n0.526229 0.704006 0.132115 O\n0.026229 0.295994 0.367885 O\n0.473771 0.295994 0.867885 O\n0.799567 0.731406 0.979113 O\n0.700433 0.731406 0.479113 O\n0.200433 0.268594 0.020887 O\n0.299567 0.268594 0.520887 O\n0.957936 0.790998 0.993597 O\n0.542064 0.790998 0.493597 O\n0.042064 0.209002 0.006403 O\n0.457936 0.209002 0.506403 O\n0.899174 0.426204 0.143430 O\n0.600826 0.426204 0.643430 O\n0.100826 0.573796 0.856570 O\n0.399174 0.573796 0.356570 O\n0.911634 0.668685 0.871479 O\n0.588366 0.668685 0.371479 O\n0.088366 0.331315 0.128521 O\n0.411634 0.331315 0.628521 O\n",
"nsites": 132,
"nelements": 6,
"elements": [
"Ga",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Ga-H-N-O-P",
"density": 1.861125784201188,
"density_atomic": 0.10193219525591661,
"volume": 1294.9784871069783,
"volume_molar": 5.907986917068232,
"formula_full": "Ga4 P8 H60 C20 N8 O32",
"formula_reduced": "GaP2H15C5(NO4)2",
"formula_anonymous": "AB2C2D5E8F15",
"energy": -806.77140055,
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"energy_above_hull": null,
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"energy_uncorrected": -781.89940055,
"band_gap": 4.5686,
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"updated_at": "2021-11-28T01:38:00.563000Z",
"spacegroup": 14
},
{
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{
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S\n0.283399 0.071694 0.470655 S\n0.783399 0.928306 0.029345 S\n0.473829 0.698262 0.656450 S\n0.973829 0.301738 0.843550 S\n0.526171 0.301738 0.343550 S\n0.026171 0.698262 0.156450 S\n0.739803 0.796551 0.863061 S\n0.239803 0.203449 0.636939 S\n0.260197 0.203449 0.136939 S\n0.760197 0.796551 0.363061 S\n0.704144 0.096579 0.568331 N\n0.204144 0.903421 0.931669 N\n0.295856 0.903421 0.431669 N\n0.795856 0.096579 0.068331 N\n0.310638 0.714302 0.784043 N\n0.810638 0.285698 0.715957 N\n0.689362 0.285698 0.215957 N\n0.189362 0.714302 0.284043 N\n0.603965 0.018973 0.642210 N\n0.103965 0.981027 0.857790 N\n0.396035 0.981027 0.357790 N\n0.896035 0.018973 0.142210 N\n0.374511 0.828391 0.744479 N\n0.874511 0.171609 0.755521 N\n0.625489 0.171609 0.255521 N\n0.125489 0.828391 0.244479 N\n0.873158 0.129218 0.449657 N\n0.373158 0.870782 0.050343 N\n0.126842 0.870782 0.550343 N\n0.626842 0.129218 0.949657 N\n0.297971 0.536119 0.795737 N\n0.797971 0.463881 0.704263 N\n0.702029 0.463881 0.204263 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{
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{
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}