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{
"id": "mp-1267554",
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"structure_string": "Al8 P8 H34 N7 O36 F5\n1.0\n9.544770 0.015305 -0.004558\n0.015181 9.667916 0.006131\n-0.004713 0.006440 10.022897\nAl P H N O F\n8 8 34 7 36 5\ndirect\n0.102838 0.259016 0.359947 Al\n0.155423 0.470934 0.825625 Al\n0.343405 0.535135 0.323629 Al\n0.390636 0.736721 0.862445 Al\n0.607895 0.237989 0.633004 Al\n0.654553 0.031463 0.173352 Al\n0.846605 0.974494 0.670830 Al\n0.890278 0.765641 0.136496 Al\n0.072776 0.792038 0.854708 P\n0.076875 0.489137 0.140200 P\n0.414890 0.513696 0.640937 P\n0.425019 0.219079 0.352917 P\n0.570556 0.718445 0.144370 P\n0.578715 0.015973 0.855084 P\n0.921205 0.984284 0.358882 P\n0.926196 0.291988 0.641773 P\n0.001734 0.101575 0.036909 H\n0.012104 0.271385 0.997032 H\n0.063802 0.653450 0.633193 H\n0.117907 0.691390 0.470233 H\n0.151284 0.026076 0.699211 H\n0.171844 0.986222 0.226155 H\n0.243042 0.895827 0.095914 H\n0.238557 0.168903 0.749734 H\n0.254649 0.834411 0.254738 H\n0.259098 0.109846 0.591121 H\n0.289809 0.564119 0.009819 H\n0.326912 0.019208 0.723086 H\n0.348374 0.976060 0.207980 H\n0.360511 0.307157 0.958644 H\n0.444402 0.348432 0.105806 H\n0.496582 0.718871 0.492624 H\n0.494615 0.885317 0.542729 H\n0.511583 0.388683 0.952454 H\n0.508086 0.222375 0.005190 H\n0.560777 0.843329 0.389920 H\n0.645423 0.802841 0.538004 H\n0.650923 0.482040 0.300371 H\n0.672172 0.520422 0.765838 H\n0.707954 0.062473 0.487993 H\n0.740761 0.605674 0.900037 H\n0.740331 0.339442 0.252625 H\n0.763679 0.669472 0.743094 H\n0.760052 0.402635 0.410218 H\n0.790805 0.940690 0.989116 H\n0.826075 0.491304 0.276613 H\n0.847485 0.522078 0.790583 H\n0.858345 0.195893 0.037719 H\n0.940505 0.159593 0.887108 H\n0.099816 0.538201 0.513749 H\n0.244410 0.080623 0.689123 N\n0.254477 0.923391 0.194744 N\n0.456958 0.317597 0.006805 N\n0.548816 0.813003 0.489291 N\n0.744748 0.428894 0.311334 N\n0.755535 0.579218 0.801583 N\n0.953783 0.181835 0.988502 N\n0.006474 0.905330 0.768396 O\n0.996356 0.771199 0.987442 O\n0.025032 0.093469 0.299885 O\n0.056738 0.631553 0.527591 O\n0.049208 0.347709 0.210815 O\n0.053900 0.465058 0.989593 O\n0.073273 0.653305 0.773891 O\n0.226720 0.834890 0.886216 O\n0.230390 0.535706 0.165997 O\n0.263975 0.467293 0.669719 O\n0.270856 0.174353 0.384087 O\n0.302562 0.567693 0.911668 O\n0.422814 0.359835 0.279166 O\n0.436738 0.538973 0.489736 O\n0.446330 0.655600 0.709525 O\n0.473848 0.906913 0.801100 O\n0.501533 0.231137 0.486477 O\n0.491325 0.108481 0.262853 O\n0.499523 0.611397 0.235585 O\n0.498985 0.727664 0.007733 O\n0.525825 0.408710 0.693388 O\n0.545710 0.155914 0.783821 O\n0.554800 0.041093 0.005791 O\n0.567323 0.859681 0.216485 O\n0.695139 0.068362 0.586195 O\n0.724440 0.670537 0.120253 O\n0.734048 0.974157 0.831663 O\n0.766053 0.028045 0.332929 O\n0.771676 0.335997 0.612547 O\n0.804107 0.935780 0.087358 O\n0.929361 0.151424 0.714877 O\n0.947915 0.969113 0.508684 O\n0.953515 0.845005 0.287911 O\n0.969277 0.594306 0.194349 O\n0.001606 0.284473 0.506203 O\n0.992178 0.402708 0.732351 O\n0.194115 0.435148 0.405126 F\n0.215711 0.294090 0.865723 F\n0.261840 0.702694 0.368672 F\n0.719022 0.207268 0.138401 F\n0.783169 0.798948 0.637660 F\n",
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"elements": [
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"H",
"N",
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],
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"density_atomic": 0.10595850953869407,
"volume": 924.8903219444799,
"volume_molar": 5.6834894962360964,
"formula_full": "Al8 P8 H34 N7 O36 F5",
"formula_reduced": "Al8P8H34N7O36F5",
"formula_anonymous": "A5B7C8D8E34F36",
"energy": -635.18626846,
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"spacegroup": 1
},
{
"id": "mp-772311",
"created_at": "2022-09-04T14:44:28.799106Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.769279 0.000000 0.000000\n0.000000 8.965753 0.000000\n0.000000 0.013241 10.348246\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.497929 0.082259 0.880031 Na\n0.502071 0.082259 0.380031 Na\n0.251835 0.258646 0.623763 Na\n0.748082 0.258774 0.623825 Na\n0.251918 0.258774 0.123825 Na\n0.748165 0.258646 0.123763 Na\n0.751860 0.741679 0.876556 Na\n0.248140 0.741679 0.376556 Na\n0.000187 0.915885 0.619958 Na\n0.999813 0.915885 0.119958 Na\n0.243010 0.733006 0.878806 Li\n0.756990 0.733006 0.378806 Li\n0.999654 0.362597 0.889185 Mn\n0.000346 0.362597 0.389185 Mn\n0.501179 0.639948 0.610515 Mn\n0.498821 0.639948 0.110515 Mn\n0.496385 0.413627 0.850210 P\n0.503615 0.413627 0.350210 P\n0.002825 0.591006 0.648799 P\n0.997175 0.591006 0.148799 P\n0.004984 0.056152 0.868158 C\n0.995016 0.056152 0.368158 C\n0.499416 0.939830 0.632735 C\n0.500584 0.939830 0.132735 C\n0.499907 0.083594 0.643230 O\n0.500093 0.083594 0.143230 O\n0.999325 0.120124 0.981314 O\n0.000675 0.120124 0.481314 O\n0.999158 0.140229 0.765094 O\n0.000842 0.140229 0.265094 O\n0.315054 0.318290 0.892053 O\n0.682588 0.324836 0.893983 O\n0.317412 0.324836 0.393983 O\n0.684946 0.318290 0.392053 O\n0.499495 0.427770 0.699734 O\n0.000284 0.431168 0.591283 O\n0.500505 0.427770 0.199734 O\n0.999716 0.431168 0.091283 O\n0.487271 0.573828 0.907753 O\n0.008153 0.577998 0.800151 O\n0.512729 0.573828 0.407753 O\n0.991847 0.577998 0.300151 O\n0.818143 0.682002 0.605681 O\n0.185647 0.681855 0.604142 O\n0.814353 0.681855 0.104142 O\n0.181857 0.682002 0.105681 O\n0.497087 0.855482 0.735771 O\n0.502913 0.855482 0.235771 O\n0.501585 0.877363 0.518913 O\n0.498415 0.877363 0.018913 O\n0.015619 0.912054 0.858356 O\n0.984381 0.912054 0.358356 O\n",
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"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
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{
"id": "mp-1019609",
"created_at": "2022-09-04T14:40:43.853475Z",
"structure_string": "Cs8 Sr8 Li12 B12 P24 O96\n1.0\n12.878378 0.000000 0.000000\n0.000000 12.878378 0.000000\n0.000000 0.000000 12.878378\nCs Sr Li B P O\n8 8 12 12 24 96\ndirect\n0.648627 0.351373 0.851373 Cs\n0.148627 0.148627 0.148627 Cs\n0.851373 0.648627 0.351373 Cs\n0.351373 0.851373 0.648627 Cs\n0.653560 0.846440 0.153560 Cs\n0.846440 0.153560 0.653560 Cs\n0.346440 0.346440 0.346440 Cs\n0.153560 0.653560 0.846440 Cs\n0.593976 0.593976 0.593976 Sr\n0.406024 0.093976 0.906024 Sr\n0.093976 0.906024 0.406024 Sr\n0.906024 0.406024 0.093976 Sr\n0.429818 0.570182 0.070182 Sr\n0.929818 0.929818 0.929818 Sr\n0.070182 0.429818 0.570182 Sr\n0.570182 0.070182 0.429818 Sr\n0.695400 0.561198 0.097678 Li\n0.902322 0.195400 0.938802 Li\n0.061198 0.402322 0.304600 Li\n0.195400 0.938802 0.902322 Li\n0.402322 0.304600 0.061198 Li\n0.561198 0.097678 0.695400 Li\n0.304600 0.061198 0.402322 Li\n0.097678 0.695400 0.561198 Li\n0.938802 0.902322 0.195400 Li\n0.804600 0.438802 0.597678 Li\n0.597678 0.804600 0.438802 Li\n0.438802 0.597678 0.804600 Li\n0.646111 0.133060 0.121111 B\n0.878889 0.146111 0.366940 B\n0.633060 0.378889 0.353889 B\n0.146111 0.366940 0.878889 B\n0.378889 0.353889 0.633060 B\n0.133060 0.121111 0.646111 B\n0.353889 0.633060 0.378889 B\n0.121111 0.646111 0.133060 B\n0.366940 0.878889 0.146111 B\n0.853889 0.866940 0.621111 B\n0.621111 0.853889 0.866940 B\n0.866940 0.621111 0.853889 B\n0.945382 0.416488 0.817597 P\n0.182403 0.445382 0.083512 P\n0.916488 0.682403 0.054618 P\n0.445382 0.083512 0.182403 P\n0.682403 0.054618 0.916488 P\n0.416488 0.817597 0.945382 P\n0.054618 0.916488 0.682403 P\n0.817597 0.945382 0.416488 P\n0.083512 0.182403 0.445382 P\n0.554618 0.583512 0.317597 P\n0.317597 0.554618 0.583512 P\n0.583512 0.317597 0.554618 P\n0.619262 0.347290 0.138066 P\n0.861934 0.119262 0.152710 P\n0.847290 0.361934 0.380738 P\n0.119262 0.152710 0.861934 P\n0.361934 0.380738 0.847290 P\n0.347290 0.138066 0.619262 P\n0.380738 0.847290 0.361934 P\n0.138066 0.619262 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O\n0.604512 0.609779 0.985494 O\n",
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"formula_full": "Cs8 Sr8 Li12 B12 P24 O96",
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{
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{
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"structure_string": "Mn2 Ga4 P6 H8 N2 O28\n1.0\n5.089545 6.654554 0.000000\n-5.089545 6.654554 0.000000\n0.000000 2.840895 8.691734\nMn Ga P H N O\n2 4 6 8 2 28\ndirect\n0.227940 0.772060 0.750000 Mn\n0.772060 0.227940 0.250000 Mn\n0.601870 0.754121 0.936753 Ga\n0.245879 0.398130 0.563247 Ga\n0.398130 0.245879 0.063247 Ga\n0.754121 0.601870 0.436753 Ga\n0.505186 0.494814 0.250000 P\n0.494814 0.505186 0.750000 P\n0.664912 0.919474 0.179777 P\n0.080526 0.335088 0.320223 P\n0.335088 0.080526 0.820223 P\n0.919474 0.664912 0.679777 P\n0.271055 0.032834 0.495987 H\n0.967166 0.728945 0.004013 H\n0.728945 0.967166 0.504013 H\n0.032834 0.271055 0.995987 H\n0.417983 0.879438 0.444655 H\n0.120562 0.582017 0.055345 H\n0.582018 0.120562 0.555345 H\n0.879438 0.417983 0.944655 H\n0.863412 0.136588 0.750000 N\n0.136588 0.863412 0.250000 N\n0.476523 0.640027 0.113729 O\n0.359973 0.523477 0.386271 O\n0.523477 0.359973 0.886271 O\n0.640027 0.476523 0.613729 O\n0.203142 0.985086 0.815852 O\n0.014914 0.796858 0.684148 O\n0.796858 0.014914 0.184148 O\n0.985086 0.203142 0.315852 O\n0.462985 0.679954 0.800360 O\n0.320046 0.537015 0.699640 O\n0.537015 0.320046 0.199640 O\n0.679954 0.462985 0.300360 O\n0.316931 0.910477 0.521876 O\n0.089523 0.683069 0.978124 O\n0.683069 0.089523 0.478124 O\n0.910477 0.316931 0.021876 O\n0.737238 0.818469 0.048167 O\n0.181531 0.262762 0.451833 O\n0.262762 0.181531 0.951833 O\n0.818469 0.737238 0.548167 O\n0.510289 0.967668 0.840345 O\n0.032332 0.489711 0.659655 O\n0.489711 0.032332 0.159655 O\n0.967668 0.510289 0.340345 O\n0.794112 0.622407 0.835548 O\n0.377593 0.205888 0.664452 O\n0.205888 0.377593 0.164452 O\n0.622407 0.794112 0.335548 O\n",
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},
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},
{
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"energy_per_atom": -6.590056044915254,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.87130665,
"band_gap": 6.1081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.62e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.437000Z",
"spacegroup": 1
},
{
"id": "mp-1354539",
"created_at": "2022-09-04T14:40:10.819565Z",
"structure_string": "Li4 Ti1 Ni3 Sn2 P6 O24\n1.0\n-8.441285 0.000000 0.000000\n4.214083 7.396092 0.000000\n-0.051914 -4.771373 -7.796341\nLi Ti Ni Sn P O\n4 1 3 2 6 24\ndirect\n0.395856 0.863698 0.322232 Li\n0.634296 0.090406 0.833247 Li\n0.904120 0.711488 0.840018 Li\n0.297292 0.349866 0.842008 Li\n0.856209 0.159648 0.551072 Ti\n0.155006 0.849611 0.464652 Ni\n0.322500 0.652200 0.001842 Ni\n0.656958 0.347736 0.954216 Ni\n0.008403 0.985180 0.069405 Sn\n0.475359 0.498122 0.423135 Sn\n0.456834 0.252478 0.237093 P\n0.750072 0.966615 0.246836 P\n0.959040 0.457679 0.741390 P\n0.242595 0.042151 0.739809 P\n0.539015 0.758763 0.731405 P\n0.037172 0.546345 0.239885 P\n0.515021 0.811585 0.858718 O\n0.151430 0.450575 0.882169 O\n0.260774 0.099069 0.266064 O\n0.186428 0.843369 0.878441 O\n0.611061 0.203333 0.404811 O\n0.466661 0.455071 0.203492 O\n0.890783 0.878748 0.278842 O\n0.546118 0.807469 0.243599 O\n0.984096 0.612313 0.574087 O\n0.202774 0.524672 0.225401 O\n0.853903 0.256541 0.709028 O\n0.219036 0.031300 0.571583 O\n0.810771 0.036507 0.397177 O\n0.117354 0.749081 0.256845 O\n0.828174 0.476887 0.800345 O\n0.990025 0.397735 0.408565 O\n0.445103 0.176796 0.800942 O\n0.104545 0.139855 0.707383 O\n0.528560 0.552800 0.798789 O\n0.392677 0.792205 0.554031 O\n0.749872 0.123522 0.072860 O\n0.743607 0.894331 0.706122 O\n0.868561 0.539112 0.080319 O\n0.464940 0.238139 0.082138 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Ni",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Sn-Ti",
"density": 3.6126567628681707,
"density_atomic": 0.08217851648071141,
"volume": 486.7452189817594,
"volume_molar": 7.328120557412948,
"formula_full": "Li4 Ti1 Ni3 Sn2 P6 O24",
"formula_reduced": "Li4TiNi3Sn2(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -146.88630209,
"energy_per_atom": -3.67215755225,
"energy_above_hull": null,
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"energy_uncorrected": -122.77530209,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.6327458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.153000Z",
"spacegroup": 1
}
]
}