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{
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{
"id": "mp-1398000",
"created_at": "2022-09-04T14:39:12.070948Z",
"structure_string": "Li3 V1 O3 F2\n1.0\n-3.903756 0.000000 0.000000\n1.948963 4.811558 0.000000\n-0.055596 -2.528123 -5.489413\nLi V O F\n3 1 3 2\ndirect\n0.253757 0.832235 0.675874 Li\n0.682266 0.462538 0.896826 Li\n0.741735 0.126714 0.353574 Li\n0.947951 0.006296 0.978370 V\n0.127728 0.390253 0.848902 O\n0.521931 0.995370 0.021125 O\n0.815597 0.912258 0.720797 O\n0.177035 0.008011 0.330833 F\n0.878265 0.552596 0.179953 F\n",
"nsites": 9,
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"F"
],
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"formula_full": "Li3 V1 O3 F2",
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},
{
"id": "mp-1647269",
"created_at": "2022-09-04T14:39:12.092990Z",
"structure_string": "Sr1 La3 Cr4 O12\n1.0\n2.785961 1.644865 4.490163\n-5.568743 -3.209398 4.459952\n2.781292 -4.847801 -0.028272\nSr La Cr O\n1 3 4 12\ndirect\n0.499765 0.247826 0.002953 Sr\n0.000241 0.752530 0.496540 La\n0.500572 0.754361 0.998819 La\n0.998264 0.246905 0.501215 La\n0.999999 0.000850 0.000680 Cr\n0.498967 0.497399 0.498963 Cr\n0.999851 0.499339 0.999584 Cr\n0.500585 0.999899 0.499770 Cr\n0.000929 0.748643 0.061877 O\n0.498671 0.258228 0.552059 O\n0.999408 0.250860 0.933035 O\n0.501402 0.744118 0.438454 O\n0.220361 0.533864 0.716702 O\n0.781274 0.966151 0.717704 O\n0.722610 0.022397 0.224092 O\n0.282892 0.476055 0.231204 O\n0.715346 0.537578 0.770365 O\n0.279782 0.962588 0.778315 O\n0.214121 0.028006 0.288748 O\n0.784963 0.472404 0.288919 O\n",
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"density": 6.206948847587906,
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"volume": 241.93015195326356,
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"formula_full": "Sr1 La3 Cr4 O12",
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"updated_at": "2021-11-28T01:34:37.006000Z",
"spacegroup": 1
},
{
"id": "mp-640740",
"created_at": "2022-09-04T14:39:12.063741Z",
"structure_string": "Na24 B52 O90\n1.0\n9.300867 -0.000700 -2.538331\n-0.860582 10.236786 -3.152030\n0.008815 0.008064 18.349756\nNa B O\n24 52 90\ndirect\n0.389472 0.310578 0.908351 Na\n0.718777 0.321984 0.753585 Na\n0.587991 0.836568 0.407060 Na\n0.305838 0.197279 0.398925 Na\n0.035758 0.823828 0.753610 Na\n0.814897 0.332217 0.405925 Na\n0.695842 0.798363 0.600509 Na\n0.038762 0.224542 0.913407 Na\n0.506698 0.298079 0.257123 Na\n0.964922 0.314848 0.090264 Na\n0.496419 0.041569 0.745029 Na\n0.482077 0.899325 0.089846 Na\n0.282043 0.569163 0.246239 Na\n0.092823 0.698300 0.398365 Na\n0.518311 0.808572 0.910265 Na\n0.747558 0.798148 0.253922 Na\n0.876449 0.719669 0.909070 Na\n0.905071 0.299497 0.602296 Na\n0.248169 0.546329 0.745563 Na\n0.966223 0.068747 0.246039 Na\n0.410341 0.430225 0.592780 Na\n0.186276 0.926859 0.593333 Na\n0.611187 0.397606 0.088931 Na\n0.124256 0.814021 0.089381 Na\n0.922044 0.015987 0.047649 B\n0.603117 0.231456 0.540152 B\n0.792089 0.854642 0.087063 B\n0.567204 0.037498 0.308354 B\n0.431326 0.162362 0.605344 B\n0.104745 0.433359 0.535156 B\n0.581835 0.586012 0.764917 B\n0.893559 0.900218 0.466413 B\n0.691565 0.792335 0.770641 B\n0.063239 0.189322 0.460556 B\n0.817732 0.321089 0.234965 B\n0.428414 0.933133 0.534181 B\n0.416612 0.821199 0.234548 B\n0.182962 0.085879 0.765728 B\n0.660277 0.071812 0.610475 B\n0.339430 0.460167 0.387552 B\n0.271635 0.152989 0.130463 B\n0.741164 0.537997 0.308338 B\n0.918688 0.087699 0.697396 B\n0.777915 0.586372 0.696826 B\n0.080983 0.390418 0.302461 B\n0.639881 0.117393 0.986055 B\n0.382215 0.598988 0.123440 B\n0.873379 0.465786 0.952204 B\n0.432863 0.728520 0.690705 B\n0.257355 0.974562 0.876664 B\n0.618999 0.474556 0.876188 B\n0.173673 0.662271 0.605566 B\n0.702770 0.265684 0.911909 B\n0.950069 0.571870 0.611300 B\n0.568807 0.556874 0.393838 B\n0.297596 0.354472 0.088078 B\n0.258794 0.227149 0.691255 B\n0.345457 0.619302 0.987277 B\n0.360651 0.130687 0.013996 B\n0.730879 0.021905 0.870425 B\n0.918802 0.522121 0.228279 B\n0.078790 0.968243 0.952189 B\n0.743016 0.099344 0.123367 B\n0.395048 0.689264 0.458916 B\n0.080944 0.292958 0.771351 B\n0.571807 0.400504 0.465335 B\n0.221900 0.891149 0.303241 B\n0.140504 0.523251 0.871141 B\n0.825424 0.055723 0.394343 B\n0.935940 0.731157 0.541208 B\n0.860393 0.652205 0.128945 B\n0.309303 0.022569 0.229064 B\n0.654129 0.631742 0.013193 B\n0.207181 0.767172 0.912786 B\n0.049454 0.960779 0.389200 B\n0.127102 0.515084 0.048067 B\n0.655821 0.713338 0.816757 O\n0.322857 0.803580 0.286994 O\n0.951186 0.595610 0.178221 O\n0.919171 0.173979 0.454899 O\n0.879393 0.783869 0.140371 O\n0.892033 0.888494 0.043043 O\n0.696019 0.107609 0.353842 O\n0.263543 0.000890 0.805048 O\n0.554329 0.902748 0.289724 O\n0.785321 0.023829 0.655931 O\n0.604425 0.332289 0.864964 O\n0.872166 0.522367 0.657053 O\n0.963916 0.303347 0.287242 O\n0.737289 0.196592 0.195580 O\n0.352609 0.811039 0.494168 O\n0.140588 0.311170 0.495913 O\n0.329040 0.739177 0.974369 O\n0.291216 0.587709 0.426906 O\n0.002177 0.047626 0.000847 O\n0.135945 0.088480 0.428397 O\n0.152621 0.388088 0.044740 O\n0.564342 0.551509 0.943929 O\n0.129177 0.866880 0.344009 O\n0.786320 0.722317 0.721484 O\n0.079508 0.720784 0.545714 O\n0.619913 0.107568 0.055628 O\n0.706599 0.159732 0.570513 O\n0.533984 0.674838 0.453681 O\n0.736747 0.142048 0.858640 O\n0.541745 0.501033 0.804559 O\n0.220715 0.618799 0.098379 O\n0.215143 0.365871 0.342064 O\n0.675636 0.007617 0.931622 O\n0.935702 0.224084 0.722648 O\n0.026796 0.904648 0.453153 O\n0.343161 0.896922 0.182595 O\n0.640793 0.237040 0.972523 O\n0.879077 0.119517 0.098629 O\n0.215219 0.002804 0.279148 O\n0.772577 0.916804 0.820898 O\n0.908057 0.982130 0.340874 O\n0.091409 0.642585 0.659315 O\n0.380433 0.049413 0.945095 O\n0.107693 0.845248 0.956726 O\n0.736327 0.402839 0.290771 O\n0.120332 0.643495 0.859860 O\n0.437253 0.608305 0.055893 O\n0.838268 0.396159 0.182538 O\n0.256237 0.509059 0.932433 O\n0.433307 0.482428 0.339981 O\n0.425236 0.403346 0.451118 O\n0.740532 0.967793 0.134142 O\n0.657183 0.608258 0.353073 O\n0.120552 0.019315 0.900536 O\n0.458853 0.697114 0.195344 O\n0.863260 0.660412 0.572198 O\n0.647090 0.320418 0.507060 O\n0.327550 0.076994 0.069843 O\n0.832947 0.603445 0.281737 O\n0.035972 0.016524 0.713300 O\n0.062981 0.502254 0.278350 O\n0.464700 0.222049 0.545508 O\n0.228742 0.098141 0.180008 O\n0.000239 0.544387 0.999836 O\n0.669828 0.764796 0.025933 O\n0.786417 0.969805 0.437346 O\n0.650786 0.471883 0.437729 O\n0.971321 0.451537 0.547563 O\n0.574598 0.950567 0.547173 O\n0.743410 0.577010 0.068131 O\n0.266314 0.111359 0.710673 O\n0.350257 0.032962 0.561685 O\n0.443555 0.613047 0.710312 O\n0.859116 0.820349 0.507935 O\n0.396534 0.467759 0.134353 O\n0.552913 0.818569 0.715215 O\n0.567458 0.141893 0.658684 O\n0.780545 0.517689 0.900443 O\n0.211169 0.532805 0.562729 O\n0.259271 0.831954 0.865301 O\n0.356452 0.263963 0.026155 O\n0.674408 0.515328 0.711470 O\n0.304278 0.753644 0.645226 O\n0.448547 0.103758 0.283451 O\n0.847042 0.343487 0.956874 O\n0.164698 0.318055 0.716315 O\n0.341887 0.252749 0.646143 O\n0.161751 0.213921 0.817744 O\n0.050931 0.418387 0.820094 O\n0.265142 0.284555 0.141837 O\n",
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"elements": [
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"B",
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],
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"density": 2.4266862308414434,
"density_atomic": 0.09498902089364664,
"volume": 1747.5703869593517,
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"formula_full": "Na24 B52 O90",
"formula_reduced": "Na12B26O45",
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"energy": -1280.21344714,
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"updated_at": "2021-11-28T01:34:36.805000Z",
"spacegroup": 1
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{
"id": "mp-754406",
"created_at": "2022-09-04T14:39:12.126534Z",
"structure_string": "Li4 Cu2 P2 O8\n1.0\n5.067930 0.000000 0.000000\n-0.030401 5.358233 0.000000\n-0.000037 -0.039888 6.237985\nLi Cu P O\n4 2 2 8\ndirect\n0.491761 0.155215 0.000644 Li\n0.996959 0.328066 0.751717 Li\n0.491275 0.672866 0.746004 Li\n0.490085 0.674901 0.254102 Li\n0.998862 0.820722 0.498674 Cu\n0.004488 0.331927 0.250024 Cu\n0.997391 0.827269 0.994878 P\n0.497646 0.178519 0.505308 P\n0.892716 0.099653 0.986392 O\n0.304853 0.820385 0.999790 O\n0.889643 0.679111 0.796436 O\n0.386908 0.313043 0.707813 O\n0.804259 0.188967 0.512948 O\n0.408300 0.898510 0.501610 O\n0.408000 0.312060 0.294242 O\n0.879444 0.698785 0.199418 O\n",
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],
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"volume": 169.3934169236037,
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"formula_full": "Li4 Cu2 P2 O8",
"formula_reduced": "Li2CuPO4",
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"energy": -102.95357299,
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{
"id": "mp-1222967",
"created_at": "2022-09-04T14:39:12.202221Z",
"structure_string": "La1 Ni4 Bi3 O12\n1.0\n-5.458554 0.002318 0.025284\n-0.125212 5.706814 -0.200622\n0.074246 0.025459 -7.895990\nLa Ni Bi O\n1 4 3 12\ndirect\n0.017533 0.942604 0.244880 La\n0.000574 0.499063 0.502605 Ni\n0.004426 0.498921 0.998967 Ni\n0.501417 0.000842 0.998618 Ni\n0.497421 0.002824 0.502547 Ni\n0.991888 0.059917 0.775291 Bi\n0.517438 0.564207 0.727119 Bi\n0.489720 0.439697 0.281671 Bi\n0.859279 0.535116 0.251555 O\n0.147470 0.466443 0.746865 O\n0.211006 0.227255 0.420007 O\n0.786231 0.777408 0.578707 O\n0.393367 0.924575 0.756772 O\n0.592204 0.075911 0.243646 O\n0.670138 0.317067 0.543818 O\n0.316759 0.695749 0.448365 O\n0.824150 0.819766 0.958728 O\n0.169120 0.166093 0.023121 O\n0.319232 0.659749 0.085265 O\n0.690626 0.326797 0.911454 O\n",
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"volume": 245.92660832734606,
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"formula_full": "La1 Ni4 Bi3 O12",
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"updated_at": "2021-11-28T01:34:38.275000Z",
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{
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"id": "mp-1177960",
"created_at": "2022-09-04T14:39:12.345093Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n5.029148 0.000000 0.000000\n-0.616308 8.405845 0.000000\n-0.006039 -0.070316 13.062444\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.264127 0.732021 0.018324 Li\n0.273943 0.746575 0.735041 Li\n0.236096 0.743880 0.241477 Li\n0.243562 0.752549 0.511685 Li\n0.756968 0.235400 0.248342 Li\n0.752472 0.246068 0.493890 Li\n0.747446 0.265741 0.768866 Li\n0.220160 0.105742 0.883110 Li\n0.786020 0.659349 0.376461 Mn\n0.814344 0.658269 0.875212 Mn\n0.202869 0.332962 0.122975 Mn\n0.195665 0.340808 0.626218 Mn\n0.734749 0.579605 0.122498 P\n0.739503 0.588957 0.631179 P\n0.263596 0.421586 0.376536 P\n0.287183 0.412894 0.871110 P\n0.718909 0.944741 0.376603 C\n0.703479 0.951160 0.866058 C\n0.266698 0.051473 0.620033 C\n0.274885 0.048602 0.133769 C\n0.954272 0.931592 0.873229 O\n0.951191 0.883308 0.375707 O\n0.320646 0.903529 0.130342 O\n0.336532 0.910674 0.622591 O\n0.519802 0.833153 0.378812 O\n0.540080 0.817741 0.872662 O\n0.847924 0.676835 0.536149 O\n0.842146 0.671304 0.025806 O\n0.831489 0.680036 0.215287 O\n0.862628 0.681980 0.725267 O\n0.164651 0.593292 0.373799 O\n0.172833 0.579912 0.878486 O\n0.429298 0.573781 0.634633 O\n0.421426 0.558147 0.119606 O\n0.588619 0.442189 0.851419 O\n0.577708 0.445662 0.379133 O\n0.841105 0.411615 0.126473 O\n0.831723 0.414492 0.631684 O\n0.157265 0.334069 0.473207 O\n0.161994 0.324685 0.283918 O\n0.157033 0.311069 0.781272 O\n0.223064 0.309946 0.965134 O\n0.464812 0.164653 0.141798 O\n0.454306 0.175209 0.618644 O\n0.689220 0.091195 0.374870 O\n0.601195 0.082383 0.852635 O\n0.038617 0.102043 0.126020 O\n0.026080 0.093349 0.620121 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.6919657570046605,
"density_atomic": 0.08692425993169525,
"volume": 552.2048739640488,
"volume_molar": 6.928032248686586,
"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.95271702,
"energy_per_atom": -7.519848271250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.04471702,
"band_gap": 1.8388,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9993182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.061000Z",
"spacegroup": 1
},
{
"id": "mp-1233688",
"created_at": "2022-09-04T14:39:12.421956Z",
"structure_string": "Sr8 Mg1 P4 I4 O16\n1.0\n-0.101708 -0.009159 -9.225762\n0.040062 -8.945494 -0.041373\n-8.889762 0.032775 3.654445\nSr Mg P I O\n8 1 4 4 16\ndirect\n0.952681 0.803520 0.839154 Sr\n0.754234 0.290952 0.294832 Sr\n0.010102 0.188128 0.096353 Sr\n0.469762 0.699235 0.863583 Sr\n0.442305 0.838538 0.222909 Sr\n0.039110 0.330065 0.753639 Sr\n0.522754 0.180775 0.769871 Sr\n0.958191 0.679658 0.222881 Sr\n0.390064 0.302834 0.202065 Mg\n0.219890 0.568639 0.020843 P\n0.247468 0.057225 0.944256 P\n0.760192 0.455372 0.941080 P\n0.732832 0.949156 0.043817 P\n0.165576 0.311192 0.462948 I\n0.290259 0.823641 0.500276 I\n0.803188 0.604350 0.495628 I\n0.734414 0.050513 0.546149 I\n0.142499 0.584901 0.847050 O\n0.295275 0.090767 0.117772 O\n0.839480 0.429619 0.115812 O\n0.635118 0.933948 0.873312 O\n0.793106 0.619640 0.913942 O\n0.727536 0.114576 0.092536 O\n0.187416 0.404113 0.057946 O\n0.302549 0.897036 0.930246 O\n0.308734 0.176466 0.864469 O\n0.147393 0.685751 0.097011 O\n0.673176 0.833881 0.130412 O\n0.831011 0.334478 0.866018 O\n0.909183 0.915402 0.074424 O\n0.580890 0.432998 0.882013 O\n0.064501 0.070288 0.877578 O\n0.397236 0.599487 0.074890 O\n",
"nsites": 33,
"nelements": 5,
"elements": [
"Sr",
"Mg",
"P",
"I",
"O"
],
"chemical_system": "I-Mg-O-P-Sr",
"density": 3.633867087375608,
"density_atomic": 0.04477771159818428,
"volume": 736.9737939296152,
"volume_molar": 13.4489694650769,
"formula_full": "Sr8 Mg1 P4 I4 O16",
"formula_reduced": "Sr8MgP4(IO4)4",
"formula_anonymous": "AB4C4D8E16",
"energy": -218.25904445,
"energy_per_atom": -6.613910437878788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.75104445,
"band_gap": 1.3797,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.179000Z",
"spacegroup": 1
}
]
}