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{
"id": "mp-1177165",
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"structure_string": "Li10 V6 P16 O58\n1.0\n9.757909 0.000000 0.000000\n-4.813515 8.499055 0.000000\n-0.008975 -0.012923 14.116434\nLi V P O\n10 6 16 58\ndirect\n0.097210 0.335284 0.060081 Li\n0.234575 0.905912 0.059046 Li\n0.669572 0.767608 0.060549 Li\n0.336157 0.098438 0.439983 Li\n0.668538 0.905222 0.560985 Li\n0.906646 0.235509 0.439994 Li\n0.769682 0.670545 0.440346 Li\n0.898804 0.662502 0.941548 Li\n0.019212 0.042471 0.995977 Li\n0.044506 0.013838 0.501526 Li\n0.435000 0.999822 0.249180 V\n0.565557 0.000859 0.754244 V\n0.432931 0.431287 0.751009 V\n0.558338 0.558135 0.250372 V\n0.999370 0.434423 0.250357 V\n0.001897 0.565732 0.744584 V\n0.087498 0.311391 0.840295 P\n0.222205 0.305013 0.342379 P\n0.086002 0.778177 0.340075 P\n0.332444 0.665534 0.131772 P\n0.337659 0.666224 0.631926 P\n0.219686 0.909439 0.841854 P\n0.310799 0.086491 0.660217 P\n0.685417 0.772293 0.841611 P\n0.304951 0.222523 0.156607 P\n0.686208 0.912801 0.344288 P\n0.778170 0.084377 0.160283 P\n0.665544 0.332349 0.369199 P\n0.673612 0.340658 0.867544 P\n0.911232 0.221960 0.657852 P\n0.772804 0.686173 0.658963 P\n0.913028 0.685802 0.156518 P\n0.989902 0.218300 0.567816 O\n0.080427 0.336268 0.339393 O\n0.202188 0.208664 0.073767 O\n0.259589 0.343856 0.832510 O\n0.082276 0.465562 0.826870 O\n0.188118 0.510468 0.170593 O\n0.082160 0.619949 0.331549 O\n0.997996 0.764319 0.065729 O\n0.076695 0.737886 0.833562 O\n0.336960 0.520274 0.679609 O\n0.376848 0.461991 0.332370 O\n0.187430 0.664087 0.678930 O\n0.338165 0.665256 0.025784 O\n0.328931 0.658813 0.527112 O\n0.321232 0.809752 0.170867 O\n0.531319 0.616630 0.828274 O\n0.486166 0.673126 0.175655 O\n0.257480 0.918618 0.339528 O\n0.199418 0.997546 0.749749 O\n0.226430 0.016747 0.569211 O\n0.200432 0.980608 0.931320 O\n0.374553 0.908404 0.830434 O\n0.488323 0.814462 0.669179 O\n0.339013 0.082843 0.158713 O\n0.528615 0.909991 0.327784 O\n0.663245 0.745436 0.342286 O\n0.201032 0.200202 0.249829 O\n0.210351 0.204349 0.425797 O\n0.778499 0.776134 0.570784 O\n0.345150 0.258894 0.669324 O\n0.464352 0.080296 0.672819 O\n0.654736 0.912366 0.836751 O\n0.510598 0.188718 0.330007 O\n0.619470 0.081545 0.169494 O\n0.792401 0.992957 0.078864 O\n0.767409 0.998069 0.434905 O\n0.800529 0.008631 0.257771 O\n0.742178 0.080818 0.662606 O\n0.525561 0.341108 0.821166 O\n0.459798 0.379716 0.165864 O\n0.673358 0.194486 0.825925 O\n0.680074 0.361877 0.971999 O\n0.665813 0.340256 0.475153 O\n0.809338 0.321466 0.329732 O\n0.616873 0.532324 0.671083 O\n0.672125 0.485762 0.324846 O\n0.917771 0.255781 0.159907 O\n0.999161 0.202293 0.749685 O\n0.015503 0.227115 0.930774 O\n0.911278 0.380041 0.673296 O\n0.820012 0.491422 0.822738 O\n0.909417 0.527337 0.173741 O\n0.746055 0.663398 0.158869 O\n0.774098 0.775573 0.929869 O\n0.795527 0.794436 0.750495 O\n0.914296 0.655775 0.662399 O\n0.995491 0.795174 0.421253 O\n0.009848 0.800301 0.242485 O\n",
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"volume": 1170.718295400235,
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"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
"formula_anonymous": "A3B5C8D29",
"energy": -682.8418069,
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"updated_at": "2021-11-28T01:34:50.336000Z",
"spacegroup": 1
},
{
"id": "mp-755575",
"created_at": "2022-09-04T14:40:11.032415Z",
"structure_string": "Li4 Fe4 F12\n1.0\n3.057776 0.000000 0.000000\n0.000000 5.393068 0.000000\n0.000000 0.000000 14.687126\nLi Fe F\n4 4 12\ndirect\n0.250000 0.075546 0.323866 Li\n0.750000 0.424454 0.823866 Li\n0.250000 0.575546 0.176134 Li\n0.750000 0.924454 0.676134 Li\n0.250000 0.101748 0.091817 Fe\n0.750000 0.398252 0.591817 Fe\n0.250000 0.601748 0.408183 Fe\n0.750000 0.898252 0.908183 Fe\n0.750000 0.082732 0.792201 F\n0.250000 0.157678 0.953376 F\n0.250000 0.133212 0.622157 F\n0.750000 0.366788 0.122157 F\n0.750000 0.342322 0.453376 F\n0.250000 0.417268 0.292201 F\n0.750000 0.582732 0.707799 F\n0.250000 0.657678 0.546624 F\n0.250000 0.633212 0.877843 F\n0.750000 0.866788 0.377843 F\n0.750000 0.842322 0.046624 F\n0.250000 0.917268 0.207799 F\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li4 Fe4 F12",
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"formula_anonymous": "ABC3",
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},
{
"id": "mp-1211106",
"created_at": "2022-09-04T14:40:11.040756Z",
"structure_string": "Li2 Pr4 Ru2 O12\n1.0\n5.802312 0.000000 0.000000\n0.000000 5.511497 0.000000\n0.000000 5.446401 7.831116\nLi Pr Ru O\n2 4 2 12\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.066715 0.733640 0.751260 Pr\n0.933285 0.266360 0.248740 Pr\n0.566715 0.266360 0.748740 Pr\n0.433285 0.733640 0.251260 Pr\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.473695 0.849595 0.743778 O\n0.526305 0.150405 0.256222 O\n0.973695 0.150405 0.756222 O\n0.026305 0.849595 0.243778 O\n0.311162 0.661443 0.546777 O\n0.688838 0.338557 0.453223 O\n0.811162 0.338557 0.953223 O\n0.188838 0.661443 0.046777 O\n0.787078 0.764253 0.550457 O\n0.212922 0.235747 0.449543 O\n0.287078 0.235747 0.949543 O\n0.712922 0.764253 0.050457 O\n",
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"elements": [
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"O"
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"chemical_system": "Li-O-Pr-Ru",
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"density_atomic": 0.07986117310413199,
"volume": 250.43458820623317,
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"formula_full": "Li2 Pr4 Ru2 O12",
"formula_reduced": "LiPr2RuO6",
"formula_anonymous": "ABC2D6",
"energy": -156.70560317,
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"updated_at": "2021-11-28T01:34:50.874000Z",
"spacegroup": 14
},
{
"id": "mp-1182880",
"created_at": "2022-09-04T14:40:11.043905Z",
"structure_string": "Al1 Cu3 Hg1 Se4\n1.0\n5.895845 0.000000 0.000000\n0.000000 5.895845 0.000000\n0.000000 0.000000 5.895845\nAl Cu Hg Se\n1 3 1 4\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Hg\n0.236319 0.236319 0.236319 Se\n0.763681 0.763681 0.236319 Se\n0.236319 0.763681 0.763681 Se\n0.763681 0.236319 0.763681 Se\n",
"nsites": 9,
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"elements": [
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"Cu",
"Hg",
"Se"
],
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"density": 5.947525255485975,
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"volume": 204.94539885151042,
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"formula_full": "Al1 Cu3 Hg1 Se4",
"formula_reduced": "AlCu3HgSe4",
"formula_anonymous": "ABC3D4",
"energy": -34.13306963,
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"spacegroup": 215
},
{
"id": "mp-1097006",
"created_at": "2022-09-04T14:40:11.047512Z",
"structure_string": "K1 Al1 H3\n1.0\n3.981683 0.000000 0.000000\n0.000000 3.981683 0.000000\n0.000000 0.000000 3.981683\nK Al H\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.500000 0.000000 0.000000 H\n",
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],
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"formula_full": "K1 Al1 H3",
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"energy": -15.56899599,
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{
"id": "mp-505219",
"created_at": "2022-09-04T14:40:11.055637Z",
"structure_string": "Rb4 V8 O18\n1.0\n5.780663 0.000000 0.000000\n0.000000 5.780663 0.000000\n0.000000 0.000000 15.243571\nRb V O\n4 8 18\ndirect\n0.265210 0.243987 0.500000 Rb\n0.756013 0.265210 0.000000 Rb\n0.243987 0.734790 0.000000 Rb\n0.734790 0.756013 0.500000 Rb\n0.286762 0.148866 0.200428 V\n0.851134 0.286762 0.700428 V\n0.148866 0.713238 0.700428 V\n0.713238 0.851134 0.200428 V\n0.713238 0.851134 0.799572 V\n0.148866 0.713238 0.299572 V\n0.851134 0.286762 0.299572 V\n0.286762 0.148866 0.799572 V\n0.000000 0.000000 0.250000 O\n0.000000 0.000000 0.750000 O\n0.227883 0.229841 0.097587 O\n0.770159 0.227883 0.597587 O\n0.229841 0.772117 0.597587 O\n0.772117 0.770159 0.097587 O\n0.772117 0.770159 0.902413 O\n0.229841 0.772117 0.402413 O\n0.770159 0.227883 0.402413 O\n0.227883 0.229841 0.902413 O\n0.182784 0.378372 0.286824 O\n0.621628 0.182784 0.786824 O\n0.378372 0.817216 0.786824 O\n0.817216 0.621628 0.286824 O\n0.817216 0.621628 0.713176 O\n0.378372 0.817216 0.213176 O\n0.621628 0.182784 0.213176 O\n0.182784 0.378372 0.713176 O\n",
"nsites": 30,
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],
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"volume": 509.380155093345,
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"formula_full": "Rb4 V8 O18",
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"spacegroup": 84
},
{
"id": "mp-1225658",
"created_at": "2022-09-04T14:40:11.062294Z",
"structure_string": "Er2 Mn1 Ga3\n1.0\n2.183099 5.221654 0.000000\n-2.183099 5.221654 0.000000\n0.000000 4.731153 5.251866\nEr Mn Ga\n2 1 3\ndirect\n0.457913 0.457913 0.791337 Er\n0.545014 0.545014 0.202590 Er\n0.833618 0.833618 0.616430 Mn\n0.157272 0.157272 0.389886 Ga\n0.167392 0.167392 0.786673 Ga\n0.838791 0.838791 0.213083 Ga\n",
"nsites": 6,
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"elements": [
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],
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"volume": 119.73611258495228,
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"formula_full": "Er2 Mn1 Ga3",
"formula_reduced": "Er2MnGa3",
"formula_anonymous": "AB2C3",
"energy": -30.220382880000003,
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"spacegroup": 8
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{
"id": "mp-1177572",
"created_at": "2022-09-04T14:40:11.067008Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.920528 0.054619 0.015945\n3.879819 -7.473713 -0.052337\n3.912602 2.026371 -14.099646\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.148055 0.254259 0.331323 Li\n0.147195 0.798296 0.135526 Li\n0.151180 0.294845 0.632650 Li\n0.149371 0.727033 0.462745 Li\n0.147022 0.224582 0.961812 Li\n0.150046 0.756588 0.833509 Li\n0.847060 0.248903 0.169109 Li\n0.855149 0.774747 0.038776 Li\n0.850690 0.277046 0.537682 Li\n0.852151 0.698070 0.364340 Li\n0.852909 0.201853 0.867766 Li\n0.851713 0.741502 0.665236 Li\n0.560128 0.218358 0.077932 Mn\n0.437187 0.283445 0.424062 Mn\n0.560516 0.719778 0.574399 Mn\n0.956455 0.520647 0.174281 Mn\n0.043181 0.977797 0.325172 V\n0.050462 0.476033 0.825543 V\n0.442842 0.779444 0.925149 V\n0.952355 0.023955 0.673823 V\n0.250951 0.083177 0.123098 P\n0.249983 0.023866 0.479751 P\n0.249243 0.523160 0.274763 P\n0.252218 0.020509 0.770225 P\n0.248612 0.588386 0.627696 P\n0.255898 0.519637 0.980378 P\n0.748687 0.479151 0.017720 P\n0.747684 0.412184 0.375230 P\n0.748204 0.978880 0.228534 P\n0.750664 0.477339 0.731269 P\n0.744693 0.980316 0.518849 P\n0.755711 0.912386 0.871812 P\n0.098519 0.251499 0.101023 O\n0.196783 0.064073 0.229703 O\n0.102415 0.625519 0.071542 O\n0.097320 0.118329 0.576828 O\n0.094738 0.480493 0.276723 O\n0.424732 0.091099 0.096218 O\n0.265450 0.184525 0.432493 O\n0.189267 0.724286 0.258136 O\n0.193280 0.221088 0.755781 O\n0.267204 0.503013 0.377253 O\n0.416426 0.401139 0.199446 O\n0.097794 0.765254 0.606234 O\n0.275190 0.920403 0.058803 O\n0.258096 0.432517 0.569801 O\n0.580234 0.105136 0.301811 O\n0.195563 0.574306 0.735681 O\n0.187581 0.932652 0.417708 O\n0.196658 0.425933 0.916986 O\n0.735071 0.004567 0.124630 O\n0.576819 0.612020 0.996688 O\n0.574664 0.116976 0.502739 O\n0.096466 0.978367 0.769193 O\n0.727889 0.323257 0.066352 O\n0.571917 0.407575 0.408120 O\n0.423457 0.594999 0.598728 O\n0.284131 0.672258 0.927725 O\n0.904813 0.021773 0.228652 O\n0.419659 0.887808 0.495952 O\n0.424429 0.382068 0.998617 O\n0.268340 0.993885 0.873067 O\n0.799526 0.580477 0.078763 O\n0.805600 0.071129 0.582989 O\n0.797714 0.426809 0.269371 O\n0.420095 0.896214 0.696371 O\n0.736709 0.567322 0.436743 O\n0.740213 0.068941 0.931307 O\n0.900191 0.234882 0.395965 O\n0.582025 0.609440 0.806468 O\n0.735340 0.498766 0.629886 O\n0.805657 0.782151 0.244208 O\n0.804813 0.279127 0.749026 O\n0.726041 0.821484 0.567877 O\n0.580981 0.898909 0.900648 O\n0.904175 0.521755 0.733324 O\n0.897738 0.883630 0.423975 O\n0.901489 0.382794 0.921849 O\n0.804192 0.926543 0.764529 O\n0.904383 0.736636 0.893906 O\n",
"nsites": 80,
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"elements": [
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"P",
"O"
],
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"density": 2.894583843022586,
"density_atomic": 0.08469818776747991,
"volume": 944.5302444914437,
"volume_molar": 7.11011760550586,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
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