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{
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"structure_string": "Li4 Mn2 V2 P4 O16 F4\n1.0\n5.312183 0.000000 0.000000\n-2.559165 7.132228 0.000000\n-1.335774 -3.390052 9.877471\nLi Mn V P O F\n4 2 2 4 16 4\ndirect\n0.537459 0.620958 0.809765 Li\n0.034342 0.116917 0.306845 Li\n0.965658 0.883083 0.693155 Li\n0.462541 0.379042 0.190235 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.502018 0.052934 0.820927 P\n0.003306 0.558991 0.321617 P\n0.996694 0.441009 0.678383 P\n0.497982 0.947066 0.179073 P\n0.700674 0.944359 0.830895 O\n0.203400 0.450470 0.331768 O\n0.656544 0.280778 0.897300 O\n0.368329 0.013083 0.670833 O\n0.142104 0.782150 0.392844 O\n0.874807 0.512535 0.166358 O\n0.249075 0.967198 0.875363 O\n0.744904 0.465374 0.372431 O\n0.255096 0.534626 0.627569 O\n0.750925 0.032802 0.124637 O\n0.125193 0.487465 0.833642 O\n0.857896 0.217850 0.607156 O\n0.631671 0.986917 0.329167 O\n0.343456 0.719222 0.102700 O\n0.796600 0.549530 0.668232 O\n0.299326 0.055641 0.169105 O\n0.832546 0.677592 0.963000 F\n0.331997 0.212183 0.461791 F\n0.668003 0.787817 0.538209 F\n0.167454 0.322408 0.037000 F\n",
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{
"id": "mp-1201060",
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"structure_string": "Na4 Sr4 P4 H72 S4 O48\n1.0\n10.994829 0.000000 0.000000\n0.000000 10.994829 0.000000\n0.000000 0.000000 10.994829\nNa Sr P H S O\n4 4 4 72 4 48\ndirect\n0.434470 0.934470 0.565530 Na\n0.934470 0.565530 0.434470 Na\n0.565530 0.434470 0.934470 Na\n0.065530 0.065530 0.065530 Na\n0.188566 0.811434 0.311434 Sr\n0.688566 0.688566 0.688566 Sr\n0.311434 0.188566 0.811434 Sr\n0.811434 0.311434 0.188566 Sr\n0.691918 0.808082 0.191918 P\n0.808082 0.191918 0.691918 P\n0.308082 0.308082 0.308082 P\n0.191918 0.691918 0.808082 P\n0.268159 0.826154 0.022002 H\n0.977998 0.768159 0.673846 H\n0.326154 0.477998 0.731841 H\n0.768159 0.673846 0.977998 H\n0.477998 0.731841 0.326154 H\n0.826154 0.022002 0.268159 H\n0.731841 0.326154 0.477998 H\n0.022002 0.268159 0.826154 H\n0.673846 0.977998 0.768159 H\n0.231841 0.173846 0.522002 H\n0.522002 0.231841 0.173846 H\n0.173846 0.522002 0.231841 H\n0.389581 0.846232 0.099764 H\n0.900236 0.889581 0.653768 H\n0.346232 0.400236 0.610419 H\n0.889581 0.653768 0.900236 H\n0.400236 0.610419 0.346232 H\n0.846232 0.099764 0.389581 H\n0.610419 0.346232 0.400236 H\n0.099764 0.389581 0.846232 H\n0.653768 0.900236 0.889581 H\n0.110419 0.153768 0.599764 H\n0.599764 0.110419 0.153768 H\n0.153768 0.599764 0.110419 H\n0.400429 0.682853 0.670358 H\n0.329642 0.900429 0.817147 H\n0.182853 0.829642 0.599571 H\n0.900429 0.817147 0.329642 H\n0.829642 0.599571 0.182853 H\n0.682853 0.670358 0.400429 H\n0.599571 0.182853 0.829642 H\n0.670358 0.400429 0.682853 H\n0.817147 0.329642 0.900429 H\n0.099571 0.317147 0.170358 H\n0.170358 0.099571 0.317147 H\n0.317147 0.170358 0.099571 H\n0.435219 0.693753 0.528613 H\n0.471387 0.935219 0.806247 H\n0.193753 0.971387 0.564781 H\n0.935219 0.806247 0.471387 H\n0.971387 0.564781 0.193753 H\n0.693753 0.528613 0.435219 H\n0.564781 0.193753 0.971387 H\n0.528613 0.435219 0.693753 H\n0.806247 0.471387 0.935219 H\n0.064781 0.306247 0.028613 H\n0.028613 0.064781 0.306247 H\n0.306247 0.028613 0.064781 H\n0.043623 0.791966 0.041041 H\n0.958959 0.543623 0.708034 H\n0.291966 0.458959 0.956377 H\n0.543623 0.708034 0.958959 H\n0.458959 0.956377 0.291966 H\n0.791966 0.041041 0.043623 H\n0.956377 0.291966 0.458959 H\n0.041041 0.043623 0.791966 H\n0.708034 0.958959 0.543623 H\n0.456377 0.208034 0.541041 H\n0.541041 0.456377 0.208034 H\n0.208034 0.541041 0.456377 H\n0.945635 0.848330 0.131807 H\n0.868193 0.445635 0.651670 H\n0.348330 0.368193 0.054365 H\n0.445635 0.651670 0.868193 H\n0.368193 0.054365 0.348330 H\n0.848330 0.131807 0.945635 H\n0.054365 0.348330 0.368193 H\n0.131807 0.945635 0.848330 H\n0.651670 0.868193 0.445635 H\n0.554365 0.151670 0.631807 H\n0.631807 0.554365 0.151670 H\n0.151670 0.631807 0.554365 H\n0.583713 0.916287 0.083713 S\n0.916287 0.083713 0.583713 S\n0.416287 0.416287 0.416287 S\n0.083713 0.583713 0.916287 S\n0.300070 0.852715 0.103365 O\n0.896635 0.800070 0.647285 O\n0.352715 0.396635 0.699930 O\n0.800070 0.647285 0.896635 O\n0.396635 0.699930 0.352715 O\n0.852715 0.103365 0.300070 O\n0.699930 0.352715 0.396635 O\n0.103365 0.300070 0.852715 O\n0.647285 0.896635 0.800070 O\n0.199930 0.147285 0.603365 O\n0.603365 0.199930 0.147285 O\n0.147285 0.603365 0.199930 O\n0.462255 0.714917 0.611449 O\n0.388551 0.962255 0.785083 O\n0.214917 0.888551 0.537745 O\n0.962255 0.785083 0.388551 O\n0.888551 0.537745 0.214917 O\n0.714917 0.611449 0.462255 O\n0.537745 0.214917 0.888551 O\n0.611449 0.462255 0.714917 O\n0.785083 0.388551 0.962255 O\n0.037745 0.285083 0.111449 O\n0.111449 0.037745 0.285083 O\n0.285083 0.111449 0.037745 O\n0.033112 0.850287 0.107410 O\n0.892590 0.533112 0.649713 O\n0.350287 0.392590 0.966888 O\n0.533112 0.649713 0.892590 O\n0.392590 0.966888 0.350287 O\n0.850287 0.107410 0.033112 O\n0.966888 0.350287 0.392590 O\n0.107410 0.033112 0.850287 O\n0.649713 0.892590 0.533112 O\n0.466888 0.149713 0.607410 O\n0.607410 0.466888 0.149713 O\n0.149713 0.607410 0.466888 O\n0.215585 0.814017 0.875301 O\n0.124699 0.715585 0.685983 O\n0.314017 0.624699 0.784415 O\n0.715585 0.685983 0.124699 O\n0.624699 0.784415 0.314017 O\n0.814017 0.875301 0.215585 O\n0.784415 0.314017 0.624699 O\n0.875301 0.215585 0.814017 O\n0.685983 0.124699 0.715585 O\n0.284415 0.185983 0.375301 O\n0.375301 0.284415 0.185983 O\n0.185983 0.375301 0.284415 O\n",
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"elements": [
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"formula_full": "Na4 Sr4 P4 H72 S4 O48",
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},
{
"id": "mp-1214598",
"created_at": "2022-09-04T14:42:38.623836Z",
"structure_string": "Ba2 Nd1 Dy1 Ti2 Cu2 O11\n1.0\n3.912826 0.000000 0.000000\n0.000000 3.912826 0.000000\n0.000000 0.000000 16.021114\nBa Nd Dy Ti Cu O\n2 1 1 2 2 11\ndirect\n0.500000 0.500000 0.268277 Ba\n0.500000 0.500000 0.731723 Ba\n0.500000 0.500000 0.000000 Nd\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.125749 Ti\n0.000000 0.000000 0.874251 Ti\n0.000000 0.000000 0.398006 Cu\n0.000000 0.000000 0.601994 Cu\n0.000000 0.000000 0.242556 O\n0.000000 0.000000 0.757444 O\n0.000000 0.500000 0.112507 O\n0.000000 0.500000 0.887493 O\n0.500000 0.000000 0.112507 O\n0.500000 0.000000 0.887493 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.409923 O\n0.000000 0.500000 0.590077 O\n0.500000 0.000000 0.409923 O\n0.500000 0.000000 0.590077 O\n",
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{
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"structure_string": "Rb4 Fe8 Cu1 H6 Se16 O50\n1.0\n7.897437 0.000000 0.000000\n0.602691 10.532687 0.000000\n0.060829 3.418170 15.673606\nRb Fe Cu H Se O\n4 8 1 6 16 50\ndirect\n0.517263 0.698185 0.263873 Rb\n0.482737 0.301815 0.736127 Rb\n0.897108 0.694711 0.825276 Rb\n0.102892 0.305289 0.174724 Rb\n0.593198 0.261851 0.306319 Fe\n0.406802 0.738149 0.693681 Fe\n0.753046 0.643545 0.522719 Fe\n0.246954 0.356455 0.477281 Fe\n0.549524 0.749601 0.996999 Fe\n0.450476 0.250399 0.003001 Fe\n0.975340 0.095927 0.770792 Fe\n0.024660 0.904073 0.229208 Fe\n0.500000 0.000000 0.500000 Cu\n0.208692 0.612327 0.094928 H\n0.791308 0.387673 0.905072 H\n0.005210 0.719694 0.612292 H\n0.994790 0.280306 0.387708 H\n0.851221 0.831755 0.600772 H\n0.148779 0.168245 0.399228 H\n0.555631 0.461329 0.118562 Se\n0.444369 0.538671 0.881438 Se\n0.805120 0.937027 0.400803 Se\n0.194880 0.062973 0.599197 Se\n0.689753 0.033883 0.933718 Se\n0.310247 0.966117 0.066282 Se\n0.971699 0.377861 0.634720 Se\n0.028301 0.622139 0.365280 Se\n0.670623 0.372063 0.457710 Se\n0.329377 0.627937 0.542290 Se\n0.716952 0.106203 0.153865 Se\n0.283048 0.893797 0.846135 Se\n0.659672 0.984526 0.681335 Se\n0.340328 0.015474 0.318665 Se\n0.961410 0.748766 0.079959 Se\n0.038590 0.251234 0.920041 Se\n0.515056 0.428500 0.228002 O\n0.484944 0.571500 0.771998 O\n0.452940 0.615614 0.094652 O\n0.547060 0.384386 0.905348 O\n0.402857 0.378233 0.079295 O\n0.597143 0.621767 0.920705 O\n0.672728 0.816351 0.447809 O\n0.327272 0.183649 0.552191 O\n0.650420 0.066372 0.396321 O\n0.349580 0.933628 0.603679 O\n0.804230 0.914800 0.297673 O\n0.195770 0.085200 0.702327 O\n0.491453 0.117146 0.928226 O\n0.508547 0.882854 0.071774 O\n0.643290 0.890740 0.904801 O\n0.356710 0.109260 0.095199 O\n0.767649 0.120749 0.838474 O\n0.232351 0.879251 0.161526 O\n0.868847 0.239873 0.678189 O\n0.131153 0.760127 0.321811 O\n0.021337 0.347762 0.534173 O\n0.978663 0.652238 0.465827 O\n0.794255 0.481587 0.610298 O\n0.205745 0.518413 0.389702 O\n0.658002 0.540820 0.437696 O\n0.341998 0.459180 0.562304 O\n0.781249 0.335973 0.370275 O\n0.218751 0.664027 0.629725 O\n0.477875 0.336506 0.414193 O\n0.522125 0.663494 0.585807 O\n0.749242 0.218272 0.219072 O\n0.250758 0.781728 0.780928 O\n0.687657 0.211749 0.055320 O\n0.312343 0.788251 0.944680 O\n0.925046 0.055130 0.139610 O\n0.074954 0.944870 0.860390 O\n0.696871 0.991042 0.573570 O\n0.303129 0.008958 0.426430 O\n0.868700 0.964602 0.713837 O\n0.131300 0.035398 0.286163 O\n0.606613 0.824361 0.718874 O\n0.393387 0.175639 0.281126 O\n0.787961 0.686093 0.045916 O\n0.212039 0.313907 0.954084 O\n0.900324 0.769611 0.179086 O\n0.099676 0.230389 0.820914 O\n0.086723 0.595765 0.107046 O\n0.913277 0.404235 0.892954 O\n0.879030 0.737886 0.608332 O\n0.120970 0.262114 0.391668 O\n",
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},
{
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"created_at": "2022-09-04T14:42:40.133940Z",
"structure_string": "Sr2 Y1 Cu2 Bi1 Pb1 O8\n1.0\n-1.887797 1.887797 15.572670\n1.887797 -1.887797 15.572670\n1.887797 1.887797 -15.572670\nSr Y Cu Bi Pb O\n2 1 2 1 1 8\ndirect\n0.616521 0.616521 0.000000 Sr\n0.388697 0.388697 0.000000 Sr\n0.501263 0.501263 0.000000 Y\n0.054801 0.054801 0.000000 Cu\n0.948873 0.948873 0.000000 Cu\n0.798722 0.798722 0.000000 Bi\n0.199787 0.199787 0.000000 Pb\n0.127841 0.127841 0.000000 O\n0.866548 0.866548 0.000000 O\n0.046177 0.546177 0.500000 O\n0.451226 0.951226 0.500000 O\n0.951226 0.451226 0.500000 O\n0.546177 0.046177 0.500000 O\n0.697561 0.697561 0.000000 O\n0.304580 0.304580 0.000000 O\n",
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{
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{
"id": "mp-1173823",
"created_at": "2022-09-04T14:39:46.284236Z",
"structure_string": "Na4 Ca4 Al4 Fe4 Si16 O48\n1.0\n5.024677 0.000000 -1.831848\n0.000000 8.891685 0.000000\n1.941187 0.000000 19.137976\nNa Ca Al Fe Si O\n4 4 4 4 16 48\ndirect\n0.000000 0.454875 0.375000 Na\n0.501334 0.955679 0.623178 Na\n0.500000 0.046226 0.375000 Na\n0.498666 0.955679 0.126822 Na\n0.993317 0.545221 0.126938 Ca\n0.500000 0.049903 0.875000 Ca\n0.000000 0.455341 0.875000 Ca\n0.006683 0.545221 0.623062 Ca\n0.996697 0.149315 0.620585 Al\n0.003303 0.149315 0.129415 Al\n0.500000 0.651031 0.375000 Al\n0.000000 0.849656 0.375000 Al\n0.500000 0.657780 0.875000 Fe\n0.498034 0.339838 0.620198 Fe\n0.501966 0.339838 0.129802 Fe\n0.000000 0.842197 0.875000 Fe\n0.197909 0.155001 0.985443 Si\n0.196134 0.849338 0.726531 Si\n0.292957 0.336919 0.765168 Si\n0.185197 0.154636 0.477475 Si\n0.304159 0.665202 0.515603 Si\n0.195735 0.846413 0.232548 Si\n0.305268 0.338944 0.273219 Si\n0.707043 0.336919 0.984832 Si\n0.304989 0.661758 0.022366 Si\n0.695011 0.661758 0.727634 Si\n0.802091 0.155001 0.764557 Si\n0.694732 0.338944 0.476781 Si\n0.804265 0.846413 0.517452 Si\n0.695841 0.665202 0.234397 Si\n0.814803 0.154636 0.272525 Si\n0.803866 0.849338 0.023469 Si\n0.090589 0.234379 0.801991 O\n0.220166 0.997012 0.948421 O\n0.225850 0.659391 0.935253 O\n0.086641 0.760804 0.548294 O\n0.278651 0.848468 0.813745 O\n0.184840 0.010058 0.686950 O\n0.196851 0.320926 0.678201 O\n0.284073 0.499631 0.800110 O\n0.413911 0.261401 0.955201 O\n0.090010 0.245083 0.306085 O\n0.248468 0.161879 0.565566 O\n0.175811 0.989519 0.441384 O\n0.232469 0.682275 0.427304 O\n0.289399 0.501489 0.548903 O\n0.409866 0.744330 0.696410 O\n0.083282 0.758009 0.053320 O\n0.268594 0.824566 0.320657 O\n0.193674 0.009341 0.195923 O\n0.202666 0.327399 0.185363 O\n0.327402 0.506105 0.308472 O\n0.417285 0.247960 0.451697 O\n0.586089 0.261401 0.794799 O\n0.715927 0.499631 0.949890 O\n0.252728 0.164702 0.072515 O\n0.721349 0.848468 0.936255 O\n0.303110 0.499194 0.059762 O\n0.409336 0.744309 0.201839 O\n0.590664 0.744309 0.548161 O\n0.696890 0.499194 0.690238 O\n0.774150 0.659391 0.814747 O\n0.779834 0.997012 0.801579 O\n0.747272 0.164702 0.677485 O\n0.909411 0.234379 0.948009 O\n0.582715 0.247960 0.298303 O\n0.672598 0.506105 0.441528 O\n0.797334 0.327399 0.564637 O\n0.806326 0.009341 0.554077 O\n0.731406 0.824566 0.429343 O\n0.916718 0.758009 0.696680 O\n0.590134 0.744330 0.053590 O\n0.710601 0.501489 0.201097 O\n0.767531 0.682275 0.322696 O\n0.824189 0.989519 0.308616 O\n0.751532 0.161879 0.184434 O\n0.909990 0.245083 0.443915 O\n0.803149 0.320926 0.071799 O\n0.815160 0.010058 0.063050 O\n0.913359 0.760804 0.201706 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Ca-Fe-Na-O-Si",
"density": 3.3727531936468544,
"density_atomic": 0.09022603884293315,
"volume": 886.6619994175429,
"volume_molar": 6.674504208794352,
"formula_full": "Na4 Ca4 Al4 Fe4 Si16 O48",
"formula_reduced": "NaCaAlFe(SiO3)4",
"formula_anonymous": "ABCDE4F12",
"energy": -632.83133116,
"energy_per_atom": -7.9103916395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.83133116,
"band_gap": 3.4003000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.646000Z",
"spacegroup": 3
},
{
"id": "mp-1234581",
"created_at": "2022-09-04T14:39:40.399515Z",
"structure_string": "K1 Ca1 Ni2 H3 Se2 O10\n1.0\n4.489861 3.042932 -1.767245\n4.699735 -3.123608 -1.371351\n-1.105688 0.558027 -9.279302\nK Ca Ni H Se O\n1 1 2 3 2 10\ndirect\n0.443523 0.483004 0.513953 K\n0.062421 0.022031 0.132452 Ca\n0.008903 0.607294 0.929593 Ni\n0.569732 0.070550 0.925494 Ni\n0.677330 0.679504 0.776361 H\n0.293890 0.506281 0.131935 H\n0.479272 0.541357 0.965317 H\n0.850404 0.780339 0.391969 Se\n0.098372 0.075012 0.738151 Se\n0.901379 0.720184 0.563211 O\n0.258228 0.124053 0.576695 O\n0.180144 0.649620 0.273154 O\n0.800632 0.095358 0.355309 O\n0.767052 0.211942 0.756587 O\n0.211461 0.760577 0.770752 O\n0.655182 0.703163 0.882106 O\n0.360532 0.450863 0.019321 O\n0.809431 0.909990 0.051736 O\n0.169875 0.206642 0.876902 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"K",
"Ca",
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "Ca-H-K-Ni-O-Se",
"density": 3.155128289995497,
"density_atomic": 0.06976063095902646,
"volume": 272.3599219043697,
"volume_molar": 8.632577826793272,
"formula_full": "K1 Ca1 Ni2 H3 Se2 O10",
"formula_reduced": "KCaNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -108.32239776,
"energy_per_atom": -5.701178829473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.37039776,
"band_gap": 2.1295,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.839000Z",
"spacegroup": 1
}
]
}