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{
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{
"id": "mp-1112690",
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"structure_string": "Cs2 K1 Y1 Cl6\n1.0\n0.000000 5.677466 5.677466\n5.677466 0.000000 5.677466\n5.677466 5.677466 0.000000\nCs K Y Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Y\n0.767081 0.232919 0.232919 Cl\n0.232919 0.232919 0.767081 Cl\n0.232919 0.767081 0.767081 Cl\n0.232919 0.767081 0.232919 Cl\n0.767081 0.232919 0.767081 Cl\n0.767081 0.767081 0.232919 Cl\n",
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},
{
"id": "mp-689934",
"created_at": "2022-09-04T14:40:58.529799Z",
"structure_string": "Li4 Cr2 P4 O14\n1.0\n2.816380 7.288323 0.000000\n-2.816380 7.288323 0.000000\n0.000000 3.732234 7.050325\nLi Cr P O\n4 2 4 14\ndirect\n0.064014 0.375440 0.189785 Li\n0.375440 0.064014 0.689785 Li\n0.935986 0.624560 0.810215 Li\n0.624560 0.935986 0.310215 Li\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.247859 0.525850 0.356198 P\n0.752141 0.474150 0.643802 P\n0.474150 0.752141 0.143802 P\n0.525850 0.247859 0.856198 P\n0.253380 0.358441 0.916917 O\n0.339719 0.885063 0.971356 O\n0.358441 0.253380 0.416917 O\n0.062668 0.698271 0.214682 O\n0.301729 0.937332 0.285318 O\n0.660281 0.114937 0.028644 O\n0.114937 0.660281 0.528644 O\n0.698271 0.062668 0.714682 O\n0.507052 0.492948 0.750000 O\n0.746620 0.641559 0.083083 O\n0.492948 0.507052 0.250000 O\n0.641559 0.746620 0.583083 O\n0.937332 0.301729 0.785318 O\n0.885063 0.339719 0.471356 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Li4 Cr2 P4 O14",
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"updated_at": "2021-11-28T01:35:10.902000Z",
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{
"id": "mp-772268",
"created_at": "2022-09-04T14:41:58.782334Z",
"structure_string": "Co3 S6 O24\n1.0\n7.859457 -4.188674 0.000000\n7.859457 4.188674 0.000000\n5.627116 0.000000 6.903015\nCo S O\n3 6 24\ndirect\n0.852138 0.852138 0.852138 Co\n0.354965 0.354965 0.354965 Co\n0.148468 0.148468 0.148468 Co\n0.252259 0.537211 0.957312 S\n0.957312 0.252259 0.537211 S\n0.537211 0.957312 0.252259 S\n0.461422 0.042563 0.746633 S\n0.042563 0.746633 0.461422 S\n0.746633 0.461422 0.042563 S\n0.706004 0.490022 0.888439 O\n0.490022 0.888439 0.706004 O\n0.045153 0.672801 0.985587 O\n0.888439 0.706004 0.490022 O\n0.277219 0.347230 0.978128 O\n0.373731 0.625577 0.762425 O\n0.762425 0.373731 0.625577 O\n0.985587 0.045153 0.672801 O\n0.625577 0.762425 0.373731 O\n0.326228 0.023126 0.951777 O\n0.651705 0.025699 0.718521 O\n0.025699 0.718521 0.651705 O\n0.978128 0.277219 0.347230 O\n0.347230 0.978128 0.277219 O\n0.672801 0.985587 0.045153 O\n0.378063 0.239408 0.615922 O\n0.023126 0.951777 0.326228 O\n0.239408 0.615922 0.378063 O\n0.615922 0.378063 0.239408 O\n0.718521 0.651705 0.025699 O\n0.109565 0.298258 0.511481 O\n0.951777 0.326228 0.023126 O\n0.511481 0.109565 0.298258 O\n0.298258 0.511481 0.109565 O\n",
"nsites": 33,
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"elements": [
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],
"chemical_system": "Co-O-S",
"density": 2.751738652881033,
"density_atomic": 0.07260658724007206,
"volume": 454.50421586248416,
"volume_molar": 8.294207163446378,
"formula_full": "Co3 S6 O24",
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"formula_anonymous": "AB2C8",
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"spacegroup": 146
},
{
"id": "mp-1069922",
"created_at": "2022-09-04T14:43:17.184184Z",
"structure_string": "Mg1 Br2 O2\n1.0\n4.394797 3.907991 0.000000\n-4.394797 3.907991 0.000000\n0.000000 0.427198 3.796759\nMg Br O\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.237712 0.237712 0.443597 Br\n0.762288 0.762288 0.556403 Br\n0.771789 0.228211 0.000000 O\n0.228211 0.771789 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 2.7516435669978345,
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"volume": 130.41735890407503,
"volume_molar": 15.707833857355586,
"formula_full": "Mg1 Br2 O2",
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"formula_anonymous": "AB2C2",
"energy": -16.01890017,
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"updated_at": "2021-11-28T01:36:02.810000Z",
"spacegroup": 12
},
{
"id": "mp-758642",
"created_at": "2022-09-04T14:44:43.812429Z",
"structure_string": "Li2 Mn6 P12 O40\n1.0\n5.104819 -6.668189 0.000000\n5.104819 6.668189 0.000000\n0.000000 0.000000 12.012638\nLi Mn P O\n2 6 12 40\ndirect\n0.569048 0.569048 0.000000 Li\n0.430952 0.430952 0.500000 Li\n0.141350 0.141350 0.500000 Mn\n0.706363 0.293637 0.250000 Mn\n0.761730 0.238270 0.750000 Mn\n0.293637 0.706363 0.750000 Mn\n0.238270 0.761730 0.250000 Mn\n0.858650 0.858650 0.000000 Mn\n0.094545 0.368243 0.179709 P\n0.368243 0.094545 0.820291 P\n0.190127 0.315636 0.723106 P\n0.315636 0.190127 0.276894 P\n0.151641 0.735862 0.512663 P\n0.735862 0.151641 0.487337 P\n0.848359 0.264138 0.012663 P\n0.264138 0.848359 0.987337 P\n0.809873 0.684364 0.223106 P\n0.684364 0.809873 0.776894 P\n0.905455 0.631757 0.679709 P\n0.631757 0.905455 0.320291 P\n0.175656 0.214653 0.187486 O\n0.214653 0.175656 0.812514 O\n0.034606 0.365603 0.052939 O\n0.365603 0.034606 0.947061 O\n0.286174 0.300222 0.616610 O\n0.300222 0.286174 0.383390 O\n0.671208 0.055347 0.243091 O\n0.055347 0.671208 0.756909 O\n0.477928 0.268953 0.215760 O\n0.268953 0.477928 0.784240 O\n0.993315 0.725269 0.201990 O\n0.725269 0.993315 0.798010 O\n0.228634 0.522390 0.198449 O\n0.522390 0.228634 0.801551 O\n0.165504 0.672345 0.395275 O\n0.672345 0.165504 0.604725 O\n0.085226 0.838145 0.973688 O\n0.838145 0.085226 0.026312 O\n0.271150 0.672288 0.589034 O\n0.672288 0.271150 0.410966 O\n0.728850 0.327712 0.089034 O\n0.327712 0.728850 0.910966 O\n0.914774 0.161855 0.473688 O\n0.161855 0.914774 0.526312 O\n0.834496 0.327655 0.895275 O\n0.327655 0.834496 0.104725 O\n0.771366 0.477610 0.698449 O\n0.477610 0.771366 0.301551 O\n0.006685 0.274731 0.701990 O\n0.274731 0.006685 0.298010 O\n0.522072 0.731047 0.715760 O\n0.731047 0.522072 0.284240 O\n0.944653 0.328792 0.256909 O\n0.328792 0.944653 0.743091 O\n0.713826 0.699778 0.116610 O\n0.699778 0.713826 0.883390 O\n0.965394 0.634397 0.552939 O\n0.634397 0.965394 0.447061 O\n0.824344 0.785347 0.687486 O\n0.785347 0.824344 0.312514 O\n",
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],
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"volume": 817.817942126375,
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"formula_full": "Li2 Mn6 P12 O40",
"formula_reduced": "LiMn3(P3O10)2",
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"energy": -470.57750175,
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"spacegroup": 20
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{
"id": "mp-1221186",
"created_at": "2022-09-04T14:43:50.232213Z",
"structure_string": "Na6 Zn6 P6 O32\n1.0\n6.379327 -6.419426 0.000000\n6.379327 6.419426 0.000000\n-0.080449 0.000000 9.049772\nNa Zn P O\n6 6 6 32\ndirect\n0.329094 0.665784 0.336760 Na\n0.665784 0.336760 0.329094 Na\n0.336760 0.329094 0.665784 Na\n0.165784 0.829094 0.836760 Na\n0.836760 0.165784 0.829094 Na\n0.829094 0.836760 0.165784 Na\n0.989639 0.753258 0.503299 Zn\n0.503299 0.989639 0.753258 Zn\n0.753258 0.503299 0.989639 Zn\n0.489639 0.003299 0.253258 Zn\n0.253258 0.489639 0.003299 Zn\n0.003299 0.253258 0.489639 Zn\n0.498012 0.748375 0.004215 P\n0.004215 0.498012 0.748375 P\n0.748375 0.004215 0.498012 P\n0.998012 0.504215 0.248375 P\n0.248375 0.998012 0.504215 P\n0.504215 0.248375 0.998012 P\n0.937864 0.937864 0.937864 O\n0.078756 0.919887 0.081746 O\n0.919887 0.081746 0.078756 O\n0.081746 0.078756 0.919887 O\n0.419887 0.578756 0.581746 O\n0.581746 0.419887 0.578756 O\n0.437864 0.437864 0.437864 O\n0.578756 0.581746 0.419887 O\n0.620631 0.658628 0.929839 O\n0.929839 0.620631 0.658628 O\n0.658628 0.929839 0.620631 O\n0.379287 0.651920 0.082059 O\n0.072620 0.624113 0.349228 O\n0.341409 0.918199 0.384180 O\n0.624113 0.349228 0.072620 O\n0.918199 0.384180 0.341409 O\n0.651920 0.082059 0.379287 O\n0.384180 0.341409 0.918199 O\n0.082059 0.379287 0.651920 O\n0.349228 0.072620 0.624113 O\n0.124113 0.572620 0.849228 O\n0.418199 0.841409 0.884180 O\n0.151920 0.879287 0.582059 O\n0.884180 0.418199 0.841409 O\n0.582059 0.151920 0.879287 O\n0.849228 0.124113 0.572620 O\n0.120631 0.429839 0.158628 O\n0.429839 0.158628 0.120631 O\n0.158628 0.120631 0.429839 O\n0.879287 0.582059 0.151920 O\n0.572620 0.849228 0.124113 O\n0.841409 0.884180 0.418199 O\n",
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"formula_full": "Na6 Zn6 P6 O32",
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"energy": -299.29411728,
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"spacegroup": 161
},
{
"id": "mp-780845",
"created_at": "2022-09-04T14:44:14.456606Z",
"structure_string": "Li6 Mn6 P18 O54\n1.0\n9.896792 0.000000 0.000000\n-1.421741 10.980167 0.000000\n-4.224597 -5.465999 9.956014\nLi Mn P O\n6 6 18 54\ndirect\n0.991913 0.194844 0.933802 Li\n0.931366 0.596045 0.743199 Li\n0.401221 0.342326 0.737626 Li\n0.553751 0.257306 0.062531 Li\n0.687291 0.853629 0.262953 Li\n0.165935 0.605330 0.262617 Li\n0.047296 0.583362 0.508705 Mn\n0.370574 0.440059 0.187153 Mn\n0.682641 0.253649 0.812880 Mn\n0.041199 0.073739 0.489725 Mn\n0.689548 0.768818 0.841130 Mn\n0.349172 0.928102 0.159786 Mn\n0.235587 0.086435 0.949242 P\n0.959687 0.839904 0.722506 P\n0.058448 0.471736 0.952309 P\n0.781242 0.996133 0.606881 P\n0.324426 0.050264 0.720275 P\n0.464845 0.788815 0.385212 P\n0.408549 0.784116 0.612075 P\n0.426162 0.682057 0.943494 P\n0.153827 0.434298 0.726880 P\n0.102328 0.329819 0.278039 P\n0.785391 0.137946 0.051584 P\n0.925528 0.705744 0.272588 P\n0.673071 0.387181 0.391144 P\n0.605094 0.518756 0.047791 P\n0.580128 0.404817 0.614516 P\n0.736763 0.116739 0.278500 P\n0.298021 0.173757 0.386866 P\n0.982087 0.737563 0.055963 P\n0.059861 0.000297 0.839705 O\n0.787873 0.994165 0.978851 O\n0.750996 0.074865 0.725602 O\n0.332189 0.108870 0.870730 O\n0.055698 0.770315 0.663622 O\n0.995922 0.597280 0.940907 O\n0.835011 0.867610 0.617858 O\n0.693975 0.204389 0.977415 O\n0.805502 0.495818 0.419185 O\n0.525667 0.346525 0.271267 O\n0.394602 0.927647 0.712410 O\n0.320238 0.736649 0.998236 O\n0.084928 0.406499 0.819914 O\n0.283307 0.663428 0.573827 O\n0.569762 0.787805 0.672661 O\n0.625000 0.445914 0.922580 O\n0.492874 0.650231 0.341864 O\n0.041790 0.381600 0.378859 O\n0.626392 0.910797 0.468928 O\n0.163515 0.001032 0.618650 O\n0.884350 0.076281 0.577523 O\n0.931444 0.358853 0.929663 O\n0.435350 0.167697 0.731720 O\n0.333730 0.520025 0.825738 O\n0.720967 0.161695 0.162357 O\n0.884817 0.767778 0.778717 O\n0.218750 0.227029 0.023003 O\n0.369563 0.818657 0.279291 O\n0.027489 0.660775 0.362293 O\n0.508271 0.758701 0.898528 O\n0.166496 0.299540 0.637645 O\n0.655519 0.441702 0.528771 O\n0.380163 0.806829 0.481026 O\n0.202834 0.524296 0.077235 O\n0.068158 0.515932 0.672855 O\n0.397934 0.117844 0.324988 O\n0.894369 0.841611 0.326809 O\n0.202738 0.435714 0.267077 O\n0.501754 0.427713 0.070190 O\n0.960077 0.238599 0.127634 O\n0.763292 0.586590 0.180249 O\n0.651652 0.309349 0.658375 O\n0.111078 0.859886 0.104237 O\n0.590660 0.540250 0.719472 O\n0.716320 0.248581 0.383146 O\n0.212830 0.089580 0.425605 O\n0.605766 0.988556 0.222109 O\n0.891371 0.105155 0.336396 O\n0.400036 0.326764 0.517541 O\n0.551965 0.654318 0.058117 O\n0.005460 0.691309 0.172443 O\n0.312202 0.016318 0.022743 O\n0.180661 0.215046 0.286397 O\n0.822687 0.737618 0.000727 O\n",
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"elements": [
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],
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"volume": 1081.9043997279773,
"volume_molar": 7.75640545717284,
"formula_full": "Li6 Mn6 P18 O54",
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{
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}