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{
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{
"id": "mp-685002",
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"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.098206 -5.366251 0.000000\n3.098206 5.366251 0.000000\n0.000000 0.000000 10.424609\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.132777 Sr\n0.666667 0.333333 0.648938 Sr\n0.333333 0.666667 0.639922 Er\n0.666667 0.333333 0.348018 Er\n0.161301 0.838699 0.435273 Al\n0.161301 0.322602 0.435273 Al\n0.677398 0.838699 0.435273 Al\n0.000000 0.000000 0.708108 Si\n0.000000 0.000000 0.212998 Si\n0.340141 0.170070 0.932899 Si\n0.829930 0.659859 0.932899 Si\n0.829930 0.170070 0.932899 Si\n0.149936 0.850064 0.261131 N\n0.000000 0.000000 0.533367 N\n0.000000 0.000000 0.015818 N\n0.149936 0.299871 0.261131 N\n0.293536 0.146768 0.776234 N\n0.491403 0.508597 0.494332 N\n0.700129 0.850064 0.261131 N\n0.491403 0.982807 0.494332 N\n0.853232 0.706464 0.776234 N\n0.017193 0.508597 0.494332 N\n0.853232 0.146768 0.776234 N\n0.948255 0.474128 0.982141 O\n0.525872 0.051745 0.982141 O\n0.525872 0.474128 0.982141 O\n",
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"formula_full": "Sr2 Er2 Al3 Si5 N11 O3",
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},
{
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"created_at": "2022-09-04T14:45:33.066192Z",
"structure_string": "Li4 Cr1 Fe2 Ni3 P6 O24\n1.0\n8.342616 0.000000 0.000000\n3.710874 7.556172 0.000000\n3.722398 2.370278 7.173934\nLi Cr Fe Ni P O\n4 1 2 3 6 24\ndirect\n0.750746 0.144194 0.354594 Li\n0.267276 0.854262 0.645133 Li\n0.644199 0.266222 0.856336 Li\n0.856756 0.642858 0.269099 Li\n0.856716 0.852689 0.855612 Cr\n0.014260 0.002312 0.997555 Fe\n0.488344 0.500500 0.499177 Fe\n0.142204 0.147403 0.146230 Ni\n0.355536 0.352969 0.350243 Ni\n0.646979 0.647435 0.650456 Ni\n0.051952 0.747773 0.450334 P\n0.447646 0.050947 0.751491 P\n0.749051 0.449196 0.050831 P\n0.247053 0.544520 0.952276 P\n0.552062 0.952779 0.248726 P\n0.944646 0.246575 0.544072 P\n0.109603 0.305196 0.501007 O\n0.314786 0.517434 0.104848 O\n0.057158 0.907504 0.262471 O\n0.545201 0.101130 0.311631 O\n0.014962 0.812172 0.611920 O\n0.252022 0.597621 0.436780 O\n0.254984 0.075110 0.900117 O\n0.452373 0.244741 0.588725 O\n0.175690 0.394499 0.986585 O\n0.600986 0.432179 0.254192 O\n0.098098 0.749376 0.923537 O\n0.388972 0.002626 0.187250 O\n0.610793 0.010256 0.818604 O\n0.894939 0.251188 0.077793 O\n0.399683 0.567458 0.747748 O\n0.814778 0.609746 0.013600 O\n0.566425 0.750002 0.402405 O\n0.753696 0.920119 0.095962 O\n0.744025 0.402767 0.570199 O\n0.957625 0.180315 0.397579 O\n0.475310 0.898637 0.680585 O\n0.924405 0.095719 0.747218 O\n0.678313 0.475810 0.898954 O\n0.899743 0.672760 0.481126 O\n",
"nsites": 40,
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"elements": [
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"density": 3.441861103815132,
"density_atomic": 0.08845014013254315,
"volume": 452.2321834658455,
"volume_molar": 6.808514662583666,
"formula_full": "Li4 Cr1 Fe2 Ni3 P6 O24",
"formula_reduced": "Li4CrFe2Ni3(PO4)6",
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"energy": -295.92028168,
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"updated_at": "2021-11-28T01:37:09.479000Z",
"spacegroup": 1
},
{
"id": "mp-769073",
"created_at": "2022-09-04T14:39:07.311122Z",
"structure_string": "Na2 Li1 Ti3 Al1 P6 O24\n1.0\n8.575212 0.000000 0.000000\n4.277303 7.433833 0.000000\n4.247924 2.460827 7.302217\nNa Li Ti Al P O\n2 1 3 1 6 24\ndirect\n0.004943 0.012178 0.990165 Na\n0.490003 0.496846 0.503762 Na\n0.839454 0.660476 0.249647 Li\n0.638647 0.645229 0.060428 Ti\n0.855222 0.861871 0.437256 Ti\n0.355631 0.356125 0.932499 Ti\n0.144179 0.144979 0.566371 Al\n0.246875 0.529946 0.256343 P\n0.965522 0.251486 0.255076 P\n0.527180 0.967655 0.256055 P\n0.454797 0.040717 0.747521 P\n0.037587 0.756549 0.753121 P\n0.757224 0.457669 0.742246 P\n0.133366 0.283669 0.078102 O\n0.501965 0.134566 0.079704 O\n0.282389 0.503419 0.078755 O\n0.066865 0.713699 0.263162 O\n0.418464 0.564227 0.236631 O\n0.216456 0.362306 0.426283 O\n0.934414 0.082369 0.265487 O\n0.785101 0.434018 0.238493 O\n0.565237 0.777505 0.238995 O\n0.631210 0.004113 0.578135 O\n0.275827 0.062243 0.732183 O\n0.999771 0.785204 0.582735 O\n0.996715 0.218435 0.425471 O\n0.720682 0.932613 0.264572 O\n0.360395 0.999191 0.424971 O\n0.436633 0.220878 0.762400 O\n0.219872 0.580186 0.763434 O\n0.061959 0.930203 0.732761 O\n0.785761 0.630375 0.568887 O\n0.579422 0.436040 0.762300 O\n0.929515 0.277208 0.731423 O\n0.719987 0.497772 0.915417 O\n0.493186 0.867705 0.919969 O\n0.868546 0.719333 0.929237 O\n",
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],
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"density": 2.8300314246976703,
"density_atomic": 0.07948575855185933,
"volume": 465.4921922379326,
"volume_molar": 7.576377038750836,
"formula_full": "Na2 Li1 Ti3 Al1 P6 O24",
"formula_reduced": "Na2LiTi3Al(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -293.78174247,
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"updated_at": "2021-11-28T01:34:44.198000Z",
"spacegroup": 1
},
{
"id": "mp-1223601",
"created_at": "2022-09-04T14:48:09.001825Z",
"structure_string": "K1 Na1 Sr1 Mg5 Si8 O24\n1.0\n0.013683 -0.000177 -5.282957\n9.931969 0.001707 2.553522\n4.971303 -9.291200 -1.364993\nK Na Sr Mg Si O\n1 1 1 5 8 24\ndirect\n0.507841 0.488853 0.006053 K\n0.778974 0.278708 0.442803 Na\n0.215383 0.715304 0.569567 Sr\n0.600152 0.100310 0.798872 Mg\n0.401630 0.901671 0.196285 Mg\n0.184502 0.184505 0.630656 Mg\n0.821238 0.821054 0.357392 Mg\n0.999991 0.000214 0.998990 Mg\n0.119974 0.814755 0.833234 Si\n0.948665 0.643843 0.169476 Si\n0.882061 0.186381 0.169428 Si\n0.046808 0.351807 0.833032 Si\n0.705290 0.888849 0.658391 Si\n0.355737 0.544025 0.340956 Si\n0.303125 0.114464 0.341226 Si\n0.636284 0.452464 0.658072 Si\n0.693338 0.878400 0.512632 O\n0.197475 0.395570 0.490904 O\n0.312239 0.113509 0.490804 O\n0.794588 0.608668 0.512665 O\n0.785421 0.051849 0.656917 O\n0.437232 0.708643 0.342973 O\n0.220061 0.948047 0.343026 O\n0.557687 0.290868 0.656888 O\n0.187218 0.980739 0.822868 O\n0.009344 0.802429 0.177407 O\n0.813269 0.019914 0.177531 O\n0.989737 0.196218 0.822742 O\n0.897152 0.786609 0.742013 O\n0.633899 0.530284 0.256782 O\n0.109694 0.212617 0.256645 O\n0.360869 0.470934 0.742071 O\n0.385111 0.781148 0.769228 O\n0.156065 0.551515 0.227645 O\n0.616187 0.220729 0.227332 O\n0.844932 0.449178 0.769584 O\n0.558503 0.937110 0.998350 O\n0.443123 0.065202 0.998471 O\n0.978496 0.676469 0.000076 O\n0.020805 0.323444 0.000013 O\n",
"nsites": 40,
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"elements": [
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"Na",
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"O"
],
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"density_atomic": 0.08198811598703509,
"volume": 487.87558438744054,
"volume_molar": 7.345138606371064,
"formula_full": "K1 Na1 Sr1 Mg5 Si8 O24",
"formula_reduced": "KNaSrMg5(SiO3)8",
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"energy": -293.50113811,
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},
{
"id": "mp-1219593",
"created_at": "2022-09-04T14:39:59.121638Z",
"structure_string": "Rb1 Nd1 Ti1 Nb1 O6 F1\n1.0\n3.852741 0.000000 0.000000\n0.000000 3.852741 0.000000\n0.000000 0.000000 11.351298\nRb Nd Ti Nb O F\n1 1 1 1 6 1\ndirect\n0.500000 0.500000 0.510669 Rb\n0.500000 0.500000 0.975345 Nd\n0.000000 0.000000 0.790618 Ti\n0.000000 0.000000 0.208965 Nb\n0.000000 0.000000 0.640785 O\n0.000000 0.000000 0.367052 O\n0.500000 0.000000 0.844383 O\n0.000000 0.500000 0.844383 O\n0.500000 0.000000 0.158464 O\n0.000000 0.500000 0.158464 O\n0.000000 0.000000 0.000872 F\n",
"nsites": 11,
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"elements": [
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"Nb",
"O",
"F"
],
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"density": 4.784466104929057,
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"formula_full": "Rb1 Nd1 Ti1 Nb1 O6 F1",
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"formula_anonymous": "ABCDEF6",
"energy": -92.35610441,
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},
{
"id": "mp-1223564",
"created_at": "2022-09-04T14:45:38.855054Z",
"structure_string": "K1 Mg3 Al1 Si3 H2 O12\n1.0\n5.361467 0.000000 0.000000\n2.680143 4.646144 0.000000\n1.001699 1.730228 10.388615\nK Mg Al Si H O\n1 3 1 3 2 12\ndirect\n0.999006 0.995292 0.978642 K\n0.336984 0.827681 0.506271 Mg\n0.666104 0.160233 0.505263 Mg\n0.997804 0.504178 0.505679 Mg\n0.665827 0.734566 0.768301 Al\n0.333556 0.398900 0.772619 Si\n0.331680 0.267489 0.234597 Si\n0.664528 0.599631 0.234825 Si\n0.999382 0.097734 0.690909 H\n0.012002 0.902881 0.305046 H\n0.664565 0.796347 0.599809 O\n0.335062 0.456960 0.612323 O\n0.331344 0.213013 0.389553 O\n0.664372 0.539528 0.389766 O\n0.012653 0.467427 0.827461 O\n0.997935 0.466916 0.175720 O\n0.564750 0.058119 0.828510 O\n0.421154 0.610372 0.828345 O\n0.486829 0.955404 0.176066 O\n0.508931 0.445382 0.174380 O\n0.000050 0.132882 0.597923 O\n0.005482 0.869064 0.397993 O\n",
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],
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"formula_full": "K1 Mg3 Al1 Si3 H2 O12",
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},
{
"id": "mp-600189",
"created_at": "2022-09-04T14:45:53.026320Z",
"structure_string": "Mn4 H56 C12 N4 Cl12 O8\n1.0\n7.505294 0.000000 0.000000\n0.000000 8.392361 0.000000\n0.000000 0.000000 17.087885\nMn H C N Cl O\n4 56 12 4 12 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.530860 0.212353 0.692035 H\n0.250000 0.252375 0.129761 H\n0.902278 0.680983 0.017943 H\n0.597722 0.680983 0.017943 H\n0.097032 0.370559 0.735680 H\n0.750000 0.451851 0.776009 H\n0.902968 0.870559 0.764320 H\n0.750000 0.752375 0.370239 H\n0.369917 0.515489 0.134409 H\n0.937808 0.179349 0.542305 H\n0.584685 0.680179 0.716542 H\n0.915315 0.819821 0.216542 H\n0.630083 0.484511 0.865591 H\n0.915315 0.680179 0.716542 H\n0.750000 0.048149 0.276009 H\n0.530860 0.287647 0.192035 H\n0.750000 0.747625 0.870239 H\n0.630083 0.015489 0.365591 H\n0.415315 0.319821 0.283458 H\n0.597032 0.870559 0.764320 H\n0.030860 0.712353 0.807965 H\n0.437808 0.679349 0.957695 H\n0.250000 0.548149 0.223991 H\n0.030860 0.787647 0.307965 H\n0.130083 0.984511 0.634409 H\n0.869917 0.015489 0.365591 H\n0.562192 0.320651 0.042305 H\n0.369917 0.984511 0.634409 H\n0.250000 0.247625 0.629761 H\n0.469140 0.787647 0.307965 H\n0.250000 0.951851 0.723991 H\n0.937808 0.320651 0.042305 H\n0.437808 0.820651 0.457695 H\n0.584685 0.819821 0.216542 H\n0.969140 0.287647 0.192035 H\n0.097722 0.180983 0.482057 H\n0.969140 0.212353 0.692035 H\n0.084685 0.180179 0.783458 H\n0.597722 0.819017 0.517943 H\n0.084685 0.319821 0.283458 H\n0.402968 0.370559 0.735680 H\n0.097032 0.129441 0.235680 H\n0.562192 0.179349 0.542305 H\n0.062192 0.820651 0.457695 H\n0.062192 0.679349 0.957695 H\n0.902278 0.819017 0.517943 H\n0.402278 0.180983 0.482057 H\n0.415315 0.180179 0.783458 H\n0.402968 0.129441 0.235680 H\n0.902968 0.629441 0.264320 H\n0.469140 0.712353 0.807965 H\n0.869917 0.484511 0.865591 H\n0.402278 0.319017 0.982057 H\n0.130083 0.515489 0.134409 H\n0.097722 0.319017 0.982057 H\n0.597032 0.629441 0.264320 H\n0.250000 0.014658 0.667848 C\n0.250000 0.485342 0.167848 C\n0.750000 0.985342 0.332152 C\n0.587117 0.758241 0.272995 C\n0.412883 0.258241 0.227005 C\n0.750000 0.514658 0.832152 C\n0.412883 0.241759 0.727005 C\n0.587117 0.741759 0.772995 C\n0.912883 0.741759 0.772995 C\n0.912883 0.758241 0.272995 C\n0.087117 0.258241 0.227005 C\n0.087117 0.241759 0.727005 C\n0.250000 0.190081 0.683421 N\n0.750000 0.809919 0.316579 N\n0.750000 0.690081 0.816579 N\n0.250000 0.309919 0.183421 N\n0.250000 0.936668 0.100327 Cl\n0.750000 0.501098 0.087109 Cl\n0.750000 0.500487 0.600429 Cl\n0.250000 0.001098 0.412891 Cl\n0.750000 0.063332 0.899673 Cl\n0.250000 0.563332 0.600327 Cl\n0.250000 0.498902 0.912891 Cl\n0.250000 0.499513 0.399571 Cl\n0.750000 0.436668 0.399673 Cl\n0.750000 0.999513 0.100429 Cl\n0.250000 0.000487 0.899571 Cl\n0.750000 0.998902 0.587109 Cl\n0.540921 0.743941 0.975809 O\n0.959079 0.743941 0.975809 O\n0.959079 0.756059 0.475809 O\n0.540921 0.756059 0.475809 O\n0.459079 0.256059 0.024191 O\n0.459079 0.243941 0.524191 O\n0.040921 0.256059 0.024191 O\n0.040921 0.243941 0.524191 O\n",
"nsites": 96,
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],
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"formula_full": "Mn4 H56 C12 N4 Cl12 O8",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.84806538,
"band_gap": 2.8745000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017385,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.516000Z",
"spacegroup": 1
}
]
}