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{
"id": "mp-776061",
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"structure_string": "Li4 Ti3 Mn3 Nb2 O16\n1.0\n3.026402 5.343176 0.000000\n-3.026402 5.343176 0.000000\n0.000000 0.188393 9.925093\nLi Ti Mn Nb O\n4 3 3 2 16\ndirect\n0.661459 0.661459 0.093946 Li\n0.002540 0.002540 0.013570 Li\n0.007427 0.007427 0.507326 Li\n0.327260 0.327260 0.592419 Li\n0.178013 0.178013 0.264252 Ti\n0.345005 0.843004 0.780310 Ti\n0.843004 0.345005 0.780310 Ti\n0.833062 0.833062 0.789729 Mn\n0.168329 0.662475 0.294377 Mn\n0.662475 0.168329 0.294377 Mn\n0.665669 0.665669 0.502525 Nb\n0.350136 0.350136 0.011099 Nb\n0.346510 0.835943 0.411753 O\n0.520226 0.520226 0.666544 O\n0.649991 0.649991 0.890999 O\n0.010423 0.010423 0.694875 O\n0.011729 0.011729 0.200505 O\n0.835943 0.346510 0.411753 O\n0.498034 0.960195 0.661611 O\n0.960195 0.498034 0.661611 O\n0.163100 0.163100 0.894106 O\n0.831648 0.831648 0.428388 O\n0.032321 0.463936 0.148103 O\n0.463936 0.032321 0.148103 O\n0.312274 0.312274 0.391038 O\n0.176328 0.665678 0.908114 O\n0.477152 0.477152 0.142368 O\n0.665678 0.176328 0.908114 O\n",
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"formula_full": "Li4 Ti3 Mn3 Nb2 O16",
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{
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"structure_string": "Cr4 Cd1 Ag1 Se8\n1.0\n0.000000 5.411608 5.411608\n5.411608 0.000000 5.411608\n5.411608 5.411608 0.000000\nCr Cd Ag Se\n4 1 1 8\ndirect\n0.629747 0.123418 0.123418 Cr\n0.123418 0.629747 0.123418 Cr\n0.123418 0.123418 0.629747 Cr\n0.123418 0.123418 0.123418 Cr\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Ag\n0.331778 0.889407 0.889407 Se\n0.889407 0.331778 0.889407 Se\n0.889407 0.889407 0.331778 Se\n0.889407 0.889407 0.889407 Se\n0.922129 0.359290 0.359290 Se\n0.359290 0.922129 0.359290 Se\n0.359290 0.359290 0.922129 Se\n0.359290 0.359290 0.359290 Se\n",
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"volume": 316.963304567769,
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"formula_full": "Cr4 Cd1 Ag1 Se8",
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"energy": -81.06545996,
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{
"id": "mp-1336778",
"created_at": "2022-09-04T14:46:39.273238Z",
"structure_string": "Li10 V6 P16 O58\n1.0\n-9.816100 0.000000 0.000000\n4.908148 8.523211 0.000000\n-0.000592 -0.043468 -13.994904\nLi V P O\n10 6 16 58\ndirect\n0.225441 0.689698 0.058418 Li\n0.677136 0.228075 0.562923 Li\n0.331807 0.337001 0.882527 Li\n0.684160 0.092432 0.057764 Li\n0.086523 0.224802 0.057943 Li\n0.776582 0.904637 0.443991 Li\n0.229027 0.094457 0.562632 Li\n0.905560 0.772832 0.936893 Li\n0.317386 0.771187 0.441539 Li\n0.905845 0.321404 0.441779 Li\n0.567473 0.997652 0.249583 V\n0.433829 0.992566 0.753838 V\n0.004811 0.564784 0.744039 V\n0.998977 0.433917 0.251257 V\n0.432864 0.566119 0.247355 V\n0.567113 0.435287 0.753560 V\n0.227705 0.682796 0.842894 P\n0.086323 0.683256 0.340714 P\n0.678735 0.233077 0.342527 P\n0.333177 0.331690 0.126466 P\n0.336801 0.327451 0.627471 P\n0.680130 0.090919 0.841390 P\n0.769455 0.912054 0.658639 P\n0.089479 0.231511 0.841838 P\n0.912410 0.766664 0.157334 P\n0.232167 0.087179 0.342420 P\n0.315876 0.914005 0.157840 P\n0.663895 0.667393 0.372497 P\n0.672420 0.664490 0.872381 P\n0.318951 0.766907 0.658612 P\n0.911675 0.318917 0.658832 P\n0.769699 0.316155 0.159211 P\n0.242040 0.769445 0.566610 O\n0.254761 0.660142 0.337514 O\n0.995170 0.762445 0.066271 O\n0.078444 0.667788 0.839971 O\n0.371590 0.514412 0.824823 O\n0.328046 0.485060 0.164040 O\n0.519472 0.378025 0.323639 O\n0.761858 0.231835 0.073595 O\n0.657217 0.255590 0.840886 O\n0.187811 0.476225 0.672586 O\n0.095012 0.522546 0.322487 O\n0.485891 0.329079 0.667837 O\n0.339227 0.328259 0.019073 O\n0.333645 0.324864 0.521059 O\n0.487570 0.181709 0.167260 O\n0.110038 0.376644 0.827444 O\n0.187771 0.325454 0.165282 O\n0.662764 0.082466 0.337831 O\n0.788399 0.002149 0.750277 O\n0.752807 0.003328 0.569011 O\n0.754878 0.998390 0.930539 O\n0.514346 0.106649 0.825592 O\n0.332965 0.179937 0.669650 O\n0.745663 0.917671 0.162464 O\n0.383342 0.096870 0.321202 O\n0.085082 0.251529 0.341287 O\n0.006076 0.786758 0.245292 O\n0.993950 0.768426 0.426096 O\n0.002703 0.240449 0.568851 O\n0.909934 0.748225 0.659824 O\n0.614783 0.909929 0.679236 O\n0.258834 0.084954 0.833045 O\n0.668405 0.818153 0.328704 O\n0.477998 0.904701 0.178000 O\n0.234282 0.008604 0.072943 O\n0.247930 0.999800 0.433072 O\n0.213152 0.994718 0.253891 O\n0.339484 0.916083 0.664628 O\n0.821153 0.664602 0.831511 O\n0.897037 0.622302 0.175824 O\n0.523412 0.816508 0.825962 O\n0.664235 0.677369 0.978129 O\n0.665243 0.675592 0.478817 O\n0.511783 0.675716 0.332075 O\n0.897356 0.479719 0.674879 O\n0.812383 0.514620 0.333715 O\n0.336581 0.748096 0.158800 O\n0.211050 0.788621 0.750654 O\n0.241128 0.754445 0.933503 O\n0.477715 0.617403 0.674329 O\n0.664258 0.521720 0.828816 O\n0.618094 0.477228 0.177018 O\n0.915028 0.339497 0.162180 O\n0.010676 0.234765 0.932755 O\n0.001509 0.210546 0.750559 O\n0.749233 0.331065 0.659317 O\n0.757210 0.239163 0.433426 O\n0.793166 0.212629 0.254549 O\n",
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"elements": [
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"formula_full": "Li10 V6 P16 O58",
"formula_reduced": "Li5V3P8O29",
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"spacegroup": 1
},
{
"id": "mp-1278230",
"created_at": "2022-09-04T14:46:38.950279Z",
"structure_string": "La4 Mn4 O12\n1.0\n4.848451 -0.017122 2.690308\n-3.338773 4.590091 5.616185\n-1.617211 -4.589237 2.876149\nLa Mn O\n4 4 12\ndirect\n0.498630 0.750050 0.003766 La\n0.996679 0.250094 0.494169 La\n0.501316 0.249979 0.996246 La\n0.003290 0.749910 0.505884 La\n0.500149 0.999975 0.499913 Mn\n0.500024 0.499989 0.500004 Mn\n0.000091 0.499881 0.999939 Mn\n0.000107 0.000120 0.999874 Mn\n0.785383 0.465956 0.694879 O\n0.302831 0.959056 0.223315 O\n0.996789 0.258698 0.064423 O\n0.495553 0.762610 0.580581 O\n0.698839 0.536343 0.217509 O\n0.216713 0.034047 0.691152 O\n0.214588 0.534031 0.305159 O\n0.697085 0.040946 0.776742 O\n0.301109 0.463652 0.782511 O\n0.783256 0.965952 0.308873 O\n0.003180 0.741321 0.935593 O\n0.504387 0.237389 0.419470 O\n",
"nsites": 20,
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"elements": [
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"volume": 250.1558773215623,
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"formula_full": "La4 Mn4 O12",
"formula_reduced": "LaMnO3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-758581",
"created_at": "2022-09-04T14:46:41.831454Z",
"structure_string": "Li4 Mn3 Nb2 Sn3 O16\n1.0\n3.115054 5.454208 0.000000\n-3.115054 5.454208 0.000000\n0.000000 0.087216 10.006508\nLi Mn Nb Sn O\n4 3 2 3 16\ndirect\n0.669714 0.669714 0.097164 Li\n0.995218 0.995218 0.015979 Li\n0.999078 0.999078 0.505223 Li\n0.327135 0.327135 0.594673 Li\n0.829247 0.829247 0.786741 Mn\n0.171926 0.662464 0.290020 Mn\n0.662464 0.171926 0.290020 Mn\n0.674680 0.674680 0.503535 Nb\n0.349671 0.349671 0.019784 Nb\n0.337712 0.831817 0.785458 Sn\n0.831817 0.337712 0.785458 Sn\n0.172884 0.172884 0.283207 Sn\n0.346182 0.836945 0.411712 O\n0.514519 0.514519 0.660876 O\n0.659437 0.659437 0.897856 O\n0.001568 0.001568 0.688705 O\n0.006314 0.006314 0.199076 O\n0.836945 0.346182 0.411712 O\n0.509396 0.953518 0.651060 O\n0.953518 0.509396 0.651060 O\n0.159283 0.159283 0.901492 O\n0.828937 0.828937 0.419678 O\n0.041503 0.472654 0.144762 O\n0.472654 0.041503 0.144762 O\n0.327351 0.327351 0.394141 O\n0.176227 0.661564 0.908991 O\n0.481944 0.481944 0.140081 O\n0.661564 0.176227 0.908991 O\n",
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{
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"structure_string": "Mn8 V12 Ag12 O48\n1.0\n-6.348051 6.348051 6.348051\n6.348051 -6.348051 6.348051\n6.348051 6.348051 -6.348051\nMn V Ag O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.250000 0.625000 0.375000 V\n0.750000 0.375000 0.625000 V\n0.750000 0.875000 0.125000 V\n0.375000 0.250000 0.625000 V\n0.625000 0.750000 0.375000 V\n0.250000 0.125000 0.875000 V\n0.125000 0.750000 0.875000 V\n0.875000 0.250000 0.125000 V\n0.625000 0.375000 0.250000 V\n0.375000 0.625000 0.750000 V\n0.875000 0.125000 0.750000 V\n0.125000 0.875000 0.250000 V\n0.250000 0.375000 0.125000 Ag\n0.750000 0.625000 0.875000 Ag\n0.750000 0.125000 0.375000 Ag\n0.125000 0.250000 0.375000 Ag\n0.375000 0.750000 0.125000 Ag\n0.250000 0.875000 0.625000 Ag\n0.875000 0.750000 0.625000 Ag\n0.625000 0.250000 0.875000 Ag\n0.375000 0.125000 0.250000 Ag\n0.625000 0.875000 0.750000 Ag\n0.125000 0.375000 0.750000 Ag\n0.875000 0.625000 0.250000 Ag\n0.492907 0.392868 0.300187 O\n0.507093 0.607132 0.699813 O\n0.592681 0.192720 0.199813 O\n0.907319 0.107132 0.600038 O\n0.300187 0.492907 0.392868 O\n0.307280 0.907319 0.300187 O\n0.407319 0.807280 0.800187 O\n0.092681 0.892868 0.399962 O\n0.699813 0.507093 0.607132 O\n0.692720 0.092681 0.699813 O\n0.007093 0.307280 0.899962 O\n0.199813 0.592681 0.192720 O\n0.107132 0.007093 0.199813 O\n0.992907 0.692720 0.100038 O\n0.800187 0.407319 0.807280 O\n0.892868 0.992907 0.800187 O\n0.600038 0.907319 0.107132 O\n0.192720 0.492907 0.600038 O\n0.399962 0.092681 0.892868 O\n0.807280 0.507093 0.399962 O\n0.899962 0.007093 0.307280 O\n0.392868 0.592681 0.899962 O\n0.100038 0.992907 0.692720 O\n0.607132 0.407319 0.100038 O\n0.392868 0.300187 0.492907 O\n0.592681 0.899962 0.392868 O\n0.607132 0.699813 0.507093 O\n0.407319 0.100038 0.607132 O\n0.107132 0.600038 0.907319 O\n0.007093 0.199813 0.107132 O\n0.892868 0.399962 0.092681 O\n0.992907 0.800187 0.892868 O\n0.307280 0.899962 0.007093 O\n0.907319 0.300187 0.307280 O\n0.692720 0.100038 0.992907 O\n0.092681 0.699813 0.692720 O\n0.192720 0.199813 0.592681 O\n0.492907 0.600038 0.192720 O\n0.807280 0.800187 0.407319 O\n0.507093 0.399962 0.807280 O\n0.300187 0.307280 0.907319 O\n0.699813 0.692720 0.092681 O\n0.199813 0.107132 0.007093 O\n0.800187 0.892868 0.992907 O\n0.899962 0.392868 0.592681 O\n0.100038 0.607132 0.407319 O\n0.600038 0.192720 0.492907 O\n0.399962 0.807280 0.507093 O\n",
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{
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"structure_string": "V6 O9 F9\n1.0\n5.216271 0.000000 0.000000\n2.608091 4.541404 0.000000\n0.069530 0.014346 13.246507\nV O F\n6 9 9\ndirect\n0.955338 0.023927 0.508582 V\n0.985401 0.994881 0.006238 V\n0.362464 0.286549 0.174865 V\n0.683577 0.608813 0.333968 V\n0.271324 0.378525 0.667125 V\n0.656022 0.705841 0.847101 V\n0.582399 0.425224 0.253350 O\n0.672260 0.239275 0.583473 O\n0.905990 0.756415 0.912097 O\n0.687149 0.086699 0.081943 O\n0.000301 0.425318 0.746942 O\n0.907365 0.339933 0.414547 O\n0.430186 0.998571 0.246959 O\n0.093311 0.658550 0.584435 O\n0.345235 0.904388 0.915363 O\n0.997295 0.587505 0.248348 F\n0.747880 0.914317 0.411553 F\n0.421191 0.575856 0.748073 F\n0.267325 0.661625 0.083183 F\n0.581498 0.996194 0.746856 F\n0.756581 0.333784 0.910645 F\n0.261289 0.080513 0.582574 F\n0.092280 0.259951 0.078219 F\n0.336340 0.757341 0.413564 F\n",
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