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{
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{
"id": "mp-1223552",
"created_at": "2022-09-04T14:40:03.071035Z",
"structure_string": "K1 Na1 Ca1 Mg5 Si8 O24\n1.0\n-0.015984 -0.000077 5.319597\n-9.852017 -0.000885 2.624919\n4.925212 -9.150491 -1.312305\nK Na Ca Mg Si O\n1 1 1 5 8 24\ndirect\n0.968944 0.515508 0.002524 K\n0.500041 0.723306 0.446827 Na\n0.500295 0.278595 0.558341 Ca\n0.500435 0.906064 0.811676 Mg\n0.500444 0.092956 0.185667 Mg\n0.999125 0.999568 0.998727 Mg\n0.000120 0.818741 0.636626 Mg\n0.999949 0.178339 0.356138 Mg\n0.701541 0.187710 0.830147 Si\n0.700442 0.357654 0.170026 Si\n0.299776 0.813109 0.170227 Si\n0.298717 0.643112 0.829939 Si\n0.193341 0.112978 0.656576 Si\n0.195169 0.455024 0.342727 Si\n0.804984 0.888424 0.343463 Si\n0.806844 0.543900 0.655970 Si\n0.407759 0.221748 0.763867 O\n0.404843 0.451771 0.232501 O\n0.596021 0.780881 0.231970 O\n0.593154 0.542945 0.764375 O\n0.270091 0.949669 0.658746 O\n0.276346 0.290436 0.347004 O\n0.723434 0.056957 0.347273 O\n0.729788 0.709400 0.658329 O\n0.314983 0.086955 0.999894 O\n0.685993 0.912028 0.999944 O\n0.786604 0.021461 0.824309 O\n0.787074 0.196362 0.175649 O\n0.212790 0.980008 0.175955 O\n0.213343 0.803339 0.823900 O\n0.201851 0.122802 0.508947 O\n0.198015 0.606745 0.495531 O\n0.801322 0.888625 0.495478 O\n0.797801 0.386235 0.509082 O\n0.898389 0.213758 0.737713 O\n0.905865 0.469090 0.258380 O\n0.093477 0.789731 0.257791 O\n0.100857 0.525196 0.738388 O\n0.701468 0.327980 0.999692 O\n0.301564 0.672188 0.999683 O\n",
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"volume_molar": 7.2146018879151805,
"formula_full": "K1 Na1 Ca1 Mg5 Si8 O24",
"formula_reduced": "KNaCaMg5(SiO3)8",
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"updated_at": "2021-11-28T01:34:45.609000Z",
"spacegroup": 1
},
{
"id": "mp-850019",
"created_at": "2022-09-04T14:40:02.530978Z",
"structure_string": "Na8 Ni4 P4 C4 O28\n1.0\n8.924552 -0.025473 -0.034092\n0.140108 5.160066 -0.005992\n-0.051719 -0.013771 13.174985\nNa Ni P C O\n8 4 4 4 28\ndirect\n0.256674 0.246436 0.006308 Na\n0.249763 0.242054 0.244254 Na\n0.253501 0.245530 0.504902 Na\n0.263268 0.249999 0.743085 Na\n0.748409 0.757044 0.257187 Na\n0.754954 0.761431 0.500007 Na\n0.733673 0.749078 0.987075 Na\n0.907987 0.211860 0.857690 Na\n0.352949 0.783128 0.375283 Ni\n0.346992 0.781897 0.874759 Ni\n0.649413 0.216967 0.125477 Ni\n0.652339 0.214855 0.628341 Ni\n0.422608 0.714464 0.125078 P\n0.423931 0.718400 0.625257 P\n0.578441 0.285630 0.376505 P\n0.576558 0.286734 0.875056 P\n0.075015 0.719296 0.374564 C\n0.071119 0.713885 0.877812 C\n0.933182 0.282174 0.623294 C\n0.925637 0.284305 0.125178 C\n0.065251 0.309857 0.122731 O\n0.072429 0.319493 0.625342 O\n0.137801 0.944361 0.373624 O\n0.126713 0.946014 0.875423 O\n0.170140 0.524051 0.374099 O\n0.169822 0.521757 0.874025 O\n0.325860 0.791618 0.530946 O\n0.325059 0.790014 0.031642 O\n0.329803 0.790635 0.219705 O\n0.327905 0.797228 0.718439 O\n0.424566 0.152759 0.375419 O\n0.426694 0.143477 0.876467 O\n0.452893 0.412448 0.124771 O\n0.453524 0.417428 0.625391 O\n0.548863 0.587694 0.376361 O\n0.538446 0.582274 0.880843 O\n0.574962 0.855908 0.622781 O\n0.575702 0.848899 0.124172 O\n0.672313 0.223426 0.780873 O\n0.679881 0.211539 0.967099 O\n0.672472 0.208711 0.282390 O\n0.672536 0.208860 0.471216 O\n0.829493 0.478154 0.125890 O\n0.833656 0.469664 0.623402 O\n0.875883 0.054193 0.625394 O\n0.863333 0.058207 0.125366 O\n0.932142 0.676247 0.883095 O\n0.935119 0.693984 0.376064 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.842394145372158,
"density_atomic": 0.07910843051190962,
"volume": 606.7621325488652,
"volume_molar": 7.6125145209313425,
"formula_full": "Na8 Ni4 P4 C4 O28",
"formula_reduced": "Na2NiPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -330.17747871,
"energy_per_atom": -6.878697473125,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:46.731000Z",
"spacegroup": 1
},
{
"id": "mp-995393",
"created_at": "2022-09-04T14:40:02.733335Z",
"structure_string": "Li2 S8\n1.0\n12.210871 0.000000 0.000000\n0.390307 12.842929 0.000000\n0.514386 1.313073 12.852301\nLi S\n2 8\ndirect\n0.648160 0.318061 0.530700 Li\n0.519788 0.481913 0.465939 Li\n0.465987 0.296680 0.489061 S\n0.425606 0.358886 0.627553 S\n0.292396 0.458894 0.603342 S\n0.340886 0.588990 0.503861 S\n0.419493 0.689643 0.592853 S\n0.583727 0.698744 0.544551 S\n0.675482 0.573155 0.607734 S\n0.715077 0.485033 0.484408 S\n",
"nsites": 10,
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"elements": [
"Li",
"S"
],
"chemical_system": "Li-S",
"density": 0.22277547787999633,
"density_atomic": 0.004961447349254914,
"volume": 2015.540888789589,
"volume_molar": 121.37870939826412,
"formula_full": "Li2 S8",
"formula_reduced": "LiS4",
"formula_anonymous": "AB4",
"energy": -43.19150536000001,
"energy_per_atom": -4.319150536,
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"band_gap": 2.1585,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.059000Z",
"spacegroup": 1
},
{
"id": "mp-768629",
"created_at": "2022-09-04T14:40:02.707782Z",
"structure_string": "Li4 Fe4 P4 C4 O28\n1.0\n8.241255 0.000000 0.000000\n-1.739150 8.098198 0.000000\n-0.539726 -0.742477 8.440009\nLi Fe P C O\n4 4 4 4 28\ndirect\n0.743180 0.501966 0.111114 Li\n0.589516 0.128627 0.288411 Li\n0.263953 0.513340 0.890766 Li\n0.771489 0.012807 0.884389 Li\n0.469152 0.720057 0.335114 Fe\n0.978049 0.221644 0.335800 Fe\n0.026972 0.775072 0.663050 Fe\n0.520564 0.270686 0.663135 Fe\n0.755468 0.506459 0.422326 P\n0.254384 0.998441 0.423127 P\n0.736067 0.993900 0.575294 P\n0.241272 0.488464 0.577936 P\n0.526296 0.784011 0.048891 C\n0.026025 0.274866 0.048825 C\n0.970301 0.724096 0.945975 C\n0.493628 0.230732 0.960934 C\n0.413658 0.654215 0.068722 O\n0.902449 0.155238 0.071885 O\n0.934748 0.687366 0.081945 O\n0.594860 0.872130 0.180601 O\n0.476275 0.190206 0.100181 O\n0.109802 0.352152 0.178248 O\n0.635017 0.575852 0.309999 O\n0.804896 0.371220 0.307196 O\n0.306247 0.864088 0.313977 O\n0.118817 0.060850 0.327004 O\n0.908578 0.645505 0.478722 O\n0.792732 0.076090 0.423421 O\n0.319475 0.554770 0.430034 O\n0.413242 0.141296 0.466187 O\n0.589328 0.847216 0.521084 O\n0.674988 0.432012 0.566080 O\n0.193764 0.934952 0.579708 O\n0.088362 0.347910 0.521502 O\n0.872324 0.936783 0.675974 O\n0.186322 0.619048 0.689808 O\n0.678541 0.119415 0.692992 O\n0.362917 0.419621 0.689091 O\n0.885989 0.640606 0.819419 O\n0.577068 0.827493 0.918866 O\n0.399402 0.147808 0.841589 O\n0.066925 0.321373 0.916901 O\n0.605583 0.355482 0.927460 O\n0.088142 0.842885 0.910503 O\n",
"nsites": 44,
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"elements": [
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"Fe",
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"O"
],
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"density": 2.5678818179124714,
"density_atomic": 0.07811384641686801,
"volume": 563.2804172154885,
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"formula_full": "Li4 Fe4 P4 C4 O28",
"formula_reduced": "LiFePCO7",
"formula_anonymous": "ABCDE7",
"energy": -329.58132818,
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"spacegroup": 1
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{
"id": "mp-1046591",
"created_at": "2022-09-04T14:40:02.724734Z",
"structure_string": "Ba2 Tl2 Ni3 O10\n1.0\n-3.681270 0.000000 0.000000\n-0.011914 -3.688155 0.000000\n1.581190 1.252064 19.682811\nBa Tl Ni O\n2 2 3 10\ndirect\n0.103624 0.166759 0.280531 Ba\n0.804000 0.825857 0.718725 Ba\n0.680943 0.724404 0.437921 Tl\n0.236645 0.268027 0.561224 Tl\n0.348212 0.365237 0.835747 Ni\n0.548073 0.625602 0.163479 Ni\n0.410917 0.524317 0.999823 Ni\n0.342148 0.859480 0.817354 O\n0.284772 0.306114 0.664093 O\n0.841875 0.360744 0.819229 O\n0.765347 0.762696 0.544507 O\n0.909858 0.524685 0.004166 O\n0.055290 0.632217 0.181502 O\n0.633761 0.687156 0.335048 O\n0.555897 0.131291 0.180439 O\n0.226562 0.231939 0.454559 O\n0.402539 0.022178 0.994706 O\n",
"nsites": 17,
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"elements": [
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],
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"volume": 267.23538215504516,
"volume_molar": 9.466641690529846,
"formula_full": "Ba2 Tl2 Ni3 O10",
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"energy": -94.55700683,
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{
"id": "mp-766364",
"created_at": "2022-09-04T14:40:25.199236Z",
"structure_string": "La19 Ru8 O48\n1.0\n5.619786 0.000000 0.000000\n-0.006154 10.202792 0.000000\n-0.441498 -0.190776 19.136427\nLa Ru O\n19 8 48\ndirect\n0.218690 0.339231 0.649049 La\n0.202569 0.144122 0.163192 La\n0.243362 0.071826 0.949465 La\n0.243033 0.720389 0.674563 La\n0.241540 0.411163 0.452796 La\n0.271381 0.480271 0.837075 La\n0.242567 0.779576 0.177720 La\n0.264521 0.025471 0.348962 La\n0.258078 0.406192 0.034387 La\n0.741536 0.594368 0.964728 La\n0.726821 0.986415 0.654940 La\n0.757472 0.221007 0.822382 La\n0.739139 0.921916 0.471154 La\n0.728503 0.519323 0.160925 La\n0.749572 0.573925 0.548054 La\n0.756405 0.279290 0.325508 La\n0.756087 0.927573 0.049959 La\n0.801571 0.855210 0.835686 La\n0.793048 0.647838 0.345216 La\n0.238080 0.087329 0.748582 Ru\n0.236620 0.413231 0.249662 Ru\n0.250963 0.750026 0.506070 Ru\n0.250170 0.750242 0.007323 Ru\n0.749284 0.249513 0.993012 Ru\n0.746597 0.248744 0.493670 Ru\n0.762003 0.586613 0.749519 Ru\n0.763078 0.912407 0.252551 Ru\n0.023928 0.861716 0.951309 O\n0.031189 0.289815 0.933485 O\n0.029582 0.631917 0.451575 O\n0.016444 0.214583 0.426646 O\n0.054996 0.674506 0.789171 O\n0.064205 0.050108 0.837876 O\n0.052834 0.825244 0.289844 O\n0.070476 0.451777 0.336384 O\n0.094084 0.923284 0.715943 O\n0.103305 0.576132 0.213632 O\n0.169826 0.586583 0.950038 O\n0.164022 0.899307 0.447320 O\n0.322644 0.589920 0.564444 O\n0.344518 0.262735 0.786617 O\n0.327474 0.909532 0.066084 O\n0.343324 0.237551 0.283754 O\n0.389720 0.127149 0.662353 O\n0.377508 0.373607 0.156334 O\n0.447891 0.512879 0.717768 O\n0.467276 0.852257 0.568775 O\n0.449700 0.986363 0.219662 O\n0.488233 0.316171 0.550365 O\n0.456875 0.625799 0.066426 O\n0.469166 0.195714 0.047156 O\n0.529597 0.804851 0.953294 O\n0.543502 0.374302 0.934128 O\n0.535646 0.699983 0.451659 O\n0.550562 0.012812 0.782083 O\n0.559466 0.135809 0.426564 O\n0.552376 0.487249 0.280981 O\n0.622271 0.626330 0.843530 O\n0.623127 0.876962 0.344516 O\n0.653653 0.762901 0.716597 O\n0.672040 0.090728 0.934648 O\n0.653813 0.736996 0.215799 O\n0.669822 0.410695 0.434199 O\n0.816052 0.095944 0.549811 O\n0.830556 0.413751 0.049908 O\n0.892533 0.424722 0.787185 O\n0.904769 0.076589 0.284650 O\n0.930841 0.549201 0.663265 O\n0.947647 0.175071 0.710214 O\n0.931968 0.949227 0.163297 O\n0.946178 0.325104 0.210158 O\n0.970379 0.788745 0.566639 O\n0.970283 0.366364 0.547419 O\n0.967705 0.709901 0.066908 O\n0.975025 0.137369 0.049012 O\n",
"nsites": 75,
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"elements": [
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],
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"volume": 1097.2350293628733,
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"formula_full": "La19 Ru8 O48",
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"energy": -631.94523663,
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{
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