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{
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"results": [
{
"id": "mp-1233276",
"created_at": "2022-09-04T14:42:13.474832Z",
"structure_string": "K2 Mg1 Mn2 P6 H2 O20\n1.0\n7.437873 -0.361235 -0.067096\n2.162588 6.998865 -0.072851\n2.465008 1.934151 8.931116\nK Mg Mn P H O\n2 1 2 6 2 20\ndirect\n0.423539 0.546386 0.279039 K\n0.500548 0.451897 0.806407 K\n0.890664 0.108813 0.531679 Mg\n0.978968 0.509007 0.986392 Mn\n0.485543 0.010534 0.498837 Mn\n0.280654 0.143651 0.184219 P\n0.144225 0.292684 0.680758 P\n0.152281 0.880539 0.789363 P\n0.873749 0.116947 0.224171 P\n0.817856 0.710651 0.305521 P\n0.730610 0.891278 0.804409 P\n0.982919 0.515264 0.469727 H\n0.496610 0.986133 0.028437 H\n0.074568 0.084390 0.278016 O\n0.988642 0.301922 0.590155 O\n0.241813 0.325609 0.067304 O\n0.142038 0.091665 0.811972 O\n0.368066 0.161597 0.306776 O\n0.096963 0.449717 0.766772 O\n0.339420 0.274741 0.581844 O\n0.142767 0.737793 0.935523 O\n0.381939 0.960423 0.118993 O\n0.740952 0.157662 0.368733 O\n0.310712 0.834205 0.662356 O\n0.648219 0.032894 0.905998 O\n0.854035 0.258894 0.081876 O\n0.631980 0.750996 0.411420 O\n0.823660 0.584685 0.201581 O\n0.673154 0.971060 0.650164 O\n0.869013 0.912484 0.200234 O\n0.730737 0.681077 0.875515 O\n0.991952 0.638401 0.390775 O\n0.959721 0.911713 0.726461 O\n",
"nsites": 33,
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"elements": [
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"Mg",
"Mn",
"P",
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"O"
],
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"density": 2.523703542045896,
"density_atomic": 0.06963627068679715,
"volume": 473.89097196809985,
"volume_molar": 8.64799435783367,
"formula_full": "K2 Mg1 Mn2 P6 H2 O20",
"formula_reduced": "K2MgMn2P6(HO10)2",
"formula_anonymous": "AB2C2D2E6F20",
"energy": -243.86995931,
"energy_per_atom": -7.389998766969697,
"energy_above_hull": null,
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"energy_uncorrected": -226.79395931,
"band_gap": 3.3866,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.783000Z",
"spacegroup": 1
},
{
"id": "mp-768938",
"created_at": "2022-09-04T14:42:15.619794Z",
"structure_string": "Na5 Li1 Fe2 P2 C2 O14\n1.0\n0.062097 5.218053 0.006979\n0.032907 0.008631 6.637672\n8.957899 0.064305 0.045230\nNa Li Fe P C O\n5 1 2 2 2 14\ndirect\n0.762713 0.237196 0.082960 Na\n0.250792 0.499591 0.260729 Na\n0.749016 0.502898 0.737585 Na\n0.748356 0.996611 0.737328 Na\n0.235404 0.757738 0.918867 Na\n0.228712 0.023854 0.285274 Li\n0.218321 0.248899 0.645343 Fe\n0.783608 0.754819 0.349724 Fe\n0.708899 0.246599 0.411789 P\n0.300476 0.754918 0.580361 P\n0.720361 0.751402 0.058627 C\n0.272258 0.241072 0.946624 C\n0.282449 0.229234 0.091020 O\n0.946176 0.744637 0.118360 O\n0.518062 0.763901 0.145685 O\n0.821895 0.069062 0.317997 O\n0.769691 0.441009 0.319085 O\n0.175963 0.768084 0.425129 O\n0.410915 0.223557 0.428960 O\n0.598021 0.752476 0.561010 O\n0.830132 0.252410 0.567750 O\n0.215808 0.562077 0.669581 O\n0.220377 0.936623 0.681041 O\n0.481335 0.248212 0.864577 O\n0.051780 0.246268 0.879774 O\n0.698478 0.746849 0.914820 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.9093712549637942,
"density_atomic": 0.08380917935404177,
"volume": 310.22854776045637,
"volume_molar": 7.185538393784044,
"formula_full": "Na5 Li1 Fe2 P2 C2 O14",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -183.48910544,
"energy_per_atom": -7.057273286153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -169.35910544,
"band_gap": 3.5416,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.351000Z",
"spacegroup": 1
},
{
"id": "mp-697210",
"created_at": "2022-09-04T14:42:15.579467Z",
"structure_string": "Ca11 Y1 Al15 Cr4 Si1 O48\n1.0\n6.083309 8.601852 0.000000\n-6.083309 8.601852 0.000000\n0.000000 8.591209 8.628249\nCa Y Al Cr Si O\n11 1 15 4 1 48\ndirect\n0.747900 0.748779 0.378395 Ca\n0.873108 0.372456 0.126418 Ca\n0.627544 0.126892 0.873582 Ca\n0.749678 0.747890 0.877851 Ca\n0.377205 0.622795 0.500000 Ca\n0.624758 0.375242 0.000000 Ca\n0.372725 0.873081 0.627981 Ca\n0.251221 0.252100 0.621605 Ca\n0.126919 0.627275 0.372019 Ca\n0.252110 0.250322 0.122149 Ca\n0.122590 0.877410 0.000000 Ca\n0.877499 0.122501 0.500000 Y\n0.001272 0.002031 0.249432 Al\n0.872454 0.372118 0.626822 Al\n0.750553 0.751246 0.121269 Al\n0.622396 0.377604 0.500000 Al\n0.752012 0.751122 0.620574 Al\n0.627882 0.127546 0.373178 Al\n0.499877 0.499872 0.250124 Al\n0.371745 0.873647 0.127311 Al\n0.377940 0.622060 0.000000 Al\n0.248754 0.249447 0.878731 Al\n0.248878 0.247988 0.379426 Al\n0.500128 0.500123 0.749876 Al\n0.123103 0.876897 0.500000 Al\n0.126353 0.628255 0.872689 Al\n0.997969 0.998728 0.750568 Al\n0.497897 0.996963 0.254569 Cr\n0.003037 0.502103 0.745431 Cr\n0.498112 0.998752 0.751787 Cr\n0.001248 0.501888 0.248213 Cr\n0.876165 0.123835 0.000000 Si\n0.901859 0.805432 0.427710 O\n0.982924 0.920666 0.648663 O\n0.886268 0.181724 0.661714 O\n0.924205 0.511176 0.427138 O\n0.911529 0.997157 0.143415 O\n0.898034 0.691012 0.174095 O\n0.822105 0.380807 0.354789 O\n0.584354 0.516023 0.552847 O\n0.619193 0.177895 0.645211 O\n0.696908 0.901209 0.669489 O\n0.691514 0.113870 0.053861 O\n0.987948 0.573550 0.864279 O\n0.818276 0.113732 0.338286 O\n0.802915 0.901970 0.930187 O\n0.601259 0.810305 0.261899 O\n0.681492 0.387721 0.764523 O\n0.696056 0.596786 0.138582 O\n0.886130 0.308486 0.946139 O\n0.483977 0.415646 0.447153 O\n0.597233 0.696596 0.638240 O\n0.488824 0.075795 0.572862 O\n0.612279 0.318508 0.235477 O\n0.426450 0.012052 0.135721 O\n0.811301 0.599400 0.761381 O\n0.189695 0.398741 0.738101 O\n0.576811 0.987920 0.364023 O\n0.387776 0.682131 0.264444 O\n0.510738 0.924322 0.927229 O\n0.403214 0.303944 0.861418 O\n0.516027 0.583931 0.053239 O\n0.114841 0.678308 0.558244 O\n0.303404 0.402767 0.361760 O\n0.317869 0.612224 0.735556 O\n0.400600 0.188699 0.238619 O\n0.194568 0.098141 0.572290 O\n0.180361 0.889242 0.164926 O\n0.012080 0.423189 0.635977 O\n0.321692 0.885159 0.441756 O\n0.308988 0.101966 0.825905 O\n0.386730 0.820962 0.851613 O\n0.416069 0.483973 0.946761 O\n0.179038 0.613270 0.148387 O\n0.098791 0.303092 0.330511 O\n0.079334 0.017076 0.351337 O\n0.075678 0.489262 0.072771 O\n0.110758 0.819639 0.835074 O\n0.002843 0.088471 0.856585 O\n0.098030 0.197085 0.069813 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Y",
"Al",
"Cr",
"Si",
"O"
],
"chemical_system": "Al-Ca-Cr-O-Si-Y",
"density": 3.5648123517647234,
"density_atomic": 0.08859423831516905,
"volume": 902.9932591711492,
"volume_molar": 6.797440640074778,
"formula_full": "Ca11 Y1 Al15 Cr4 Si1 O48",
"formula_reduced": "Ca11YAl15Cr4SiO48",
"formula_anonymous": "ABC4D11E15F48",
"energy": -614.19082053,
"energy_per_atom": -7.677385256625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -573.21882053,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.635000Z",
"spacegroup": 5
},
{
"id": "mp-1200614",
"created_at": "2022-09-04T14:42:19.133211Z",
"structure_string": "P2 H18 C4 S2 N8 O8\n1.0\n4.603745 0.000000 0.000000\n0.575489 8.351213 0.000000\n1.011647 0.364293 11.836096\nP H C S N O\n2 18 4 2 8 8\ndirect\n0.724655 0.342213 0.392454 P\n0.275345 0.657787 0.607546 P\n0.671168 0.407542 0.570150 H\n0.328832 0.592458 0.429850 H\n0.287797 0.245575 0.364627 H\n0.712203 0.754425 0.635373 H\n0.843803 0.627186 0.266701 H\n0.156197 0.372814 0.733299 H\n0.081975 0.420647 0.194211 H\n0.918025 0.579353 0.805789 H\n0.304213 0.434761 0.067374 H\n0.695787 0.565239 0.932626 H\n0.640518 0.994732 0.369635 H\n0.359482 0.005268 0.630365 H\n0.671961 0.786766 0.395823 H\n0.328039 0.213234 0.604177 H\n0.974650 0.101793 0.228841 H\n0.025350 0.898207 0.771159 H\n0.133202 0.967803 0.121181 H\n0.866798 0.032197 0.878819 H\n0.151335 0.650498 0.130058 C\n0.848665 0.349502 0.869942 C\n0.897532 0.864990 0.251123 C\n0.102468 0.135010 0.748877 C\n0.338960 0.762933 0.032013 S\n0.661040 0.237067 0.967987 S\n0.964757 0.710293 0.218864 N\n0.035243 0.289707 0.781136 N\n0.165490 0.490836 0.127664 N\n0.834510 0.509164 0.872336 N\n0.715643 0.882771 0.343920 N\n0.284357 0.117229 0.656080 N\n0.000120 0.990346 0.193706 N\n0.999880 0.009654 0.806294 N\n0.593315 0.505389 0.354276 O\n0.406685 0.494611 0.645724 O\n0.993784 0.280359 0.317975 O\n0.006216 0.719641 0.682025 O\n0.817829 0.342063 0.517968 O\n0.182171 0.657937 0.482032 O\n0.487387 0.210834 0.395529 O\n0.512613 0.789166 0.604471 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-S",
"density": 1.5775282041700665,
"density_atomic": 0.09229538603137735,
"volume": 455.0606677751085,
"volume_molar": 6.524855704003094,
"formula_full": "P2 H18 C4 S2 N8 O8",
"formula_reduced": "PH9C2S(NO)4",
"formula_anonymous": "ABC2D4E4F9",
"energy": -263.75978932,
"energy_per_atom": -6.279994983809523,
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"updated_at": "2021-11-28T01:35:46.290000Z",
"spacegroup": 2
},
{
"id": "mp-779026",
"created_at": "2022-09-04T14:42:19.391493Z",
"structure_string": "Li4 Mn1 Cr2 Fe3 P6 O24\n1.0\n8.375514 0.000000 0.000000\n3.769128 7.694433 0.000000\n3.869990 2.534146 7.370350\nLi Mn Cr Fe P O\n4 1 2 3 6 24\ndirect\n0.250878 0.640895 0.858348 Li\n0.746830 0.342144 0.160320 Li\n0.351429 0.156108 0.749242 Li\n0.149563 0.749771 0.344207 Li\n0.152581 0.157161 0.160723 Mn\n0.996199 0.005360 0.000131 Cr\n0.503143 0.501670 0.494067 Cr\n0.852303 0.857607 0.851595 Fe\n0.648909 0.646392 0.643943 Fe\n0.348978 0.342456 0.344009 Fe\n0.749405 0.044861 0.458730 P\n0.444146 0.747354 0.038184 P\n0.054756 0.460531 0.751561 P\n0.933369 0.560151 0.251938 P\n0.567927 0.247396 0.942469 P\n0.250664 0.937538 0.559180 P\n0.894063 0.524218 0.676303 O\n0.672878 0.890380 0.503975 O\n0.929577 0.746155 0.088741 O\n0.465672 0.679257 0.891483 O\n0.954230 0.406791 0.192356 O\n0.742016 0.581987 0.406770 O\n0.760640 0.092252 0.920002 O\n0.576159 0.410739 0.759912 O\n0.821174 0.001708 0.612436 O\n0.402133 0.742228 0.588116 O\n0.899559 0.063862 0.268060 O\n0.608013 0.819308 0.978668 O\n0.408997 0.182936 0.970926 O\n0.100220 0.910290 0.752236 O\n0.597957 0.238770 0.437602 O\n0.190355 0.960355 0.406231 O\n0.433640 0.597452 0.228845 O\n0.248529 0.899285 0.064723 O\n0.250401 0.436518 0.600782 O\n0.031899 0.604810 0.824955 O\n0.541302 0.303316 0.099412 O\n0.064259 0.265076 0.897652 O\n0.310186 0.097116 0.529472 O\n0.095058 0.524795 0.314697 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O-P",
"density": 3.2305156668268076,
"density_atomic": 0.08421390152529623,
"volume": 474.98096247191177,
"volume_molar": 7.151005535815325,
"formula_full": "Li4 Mn1 Cr2 Fe3 P6 O24",
"formula_reduced": "Li4MnCr2Fe3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -310.25740459,
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"updated_at": "2021-11-28T01:35:45.171000Z",
"spacegroup": 1
},
{
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