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{
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{
"id": "mp-753281",
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"structure_string": "Li24 Ni4 O4 F24\n1.0\n-0.043130 -0.249417 7.168620\n0.002910 -6.727666 2.489985\n10.353803 2.519506 0.026864\nLi Ni O F\n24 4 4 24\ndirect\n0.858251 0.425316 0.134079 Li\n0.108254 0.675301 0.134055 Li\n0.358252 0.925315 0.134079 Li\n0.608245 0.175311 0.134055 Li\n0.141757 0.574693 0.865944 Li\n0.391762 0.824686 0.865923 Li\n0.641745 0.074702 0.865943 Li\n0.891754 0.324694 0.865923 Li\n0.962858 0.111763 0.297781 Li\n0.212895 0.361789 0.297779 Li\n0.462856 0.611759 0.297779 Li\n0.712896 0.861790 0.297780 Li\n0.037117 0.888208 0.702209 Li\n0.287145 0.138245 0.702211 Li\n0.537114 0.388207 0.702213 Li\n0.787143 0.638246 0.702211 Li\n0.821782 0.534995 0.426410 Li\n0.071777 0.784994 0.426407 Li\n0.321784 0.034993 0.426409 Li\n0.571776 0.284994 0.426407 Li\n0.178224 0.465011 0.573589 Li\n0.428230 0.715006 0.573584 Li\n0.678223 0.965013 0.573588 Li\n0.928227 0.215008 0.573585 Li\n0.500249 0.500227 0.000052 Ni\n0.749708 0.749810 0.000012 Ni\n0.000069 0.000191 0.000027 Ni\n0.249812 0.249671 0.000018 Ni\n0.999986 0.499977 0.999995 O\n0.250020 0.750024 0.999992 O\n0.499980 0.999978 0.999993 O\n0.750027 0.250022 0.999995 O\n0.106429 0.180829 0.148787 F\n0.356404 0.430846 0.148783 F\n0.606424 0.680836 0.148788 F\n0.856392 0.930836 0.148784 F\n0.893571 0.819160 0.851187 F\n0.143605 0.069169 0.851220 F\n0.393590 0.319167 0.851188 F\n0.643616 0.569163 0.851219 F\n0.963551 0.609771 0.292454 F\n0.213514 0.859840 0.292497 F\n0.463552 0.109768 0.292455 F\n0.713509 0.359843 0.292496 F\n0.036441 0.390225 0.707547 F\n0.286512 0.640175 0.707506 F\n0.536444 0.890223 0.707550 F\n0.786507 0.140179 0.707506 F\n0.071272 0.286303 0.429985 F\n0.321249 0.536332 0.429993 F\n0.571273 0.786300 0.429982 F\n0.821249 0.036333 0.429992 F\n0.928733 0.713702 0.570010 F\n0.178756 0.963678 0.570014 F\n0.428735 0.213700 0.570009 F\n0.678755 0.463680 0.570017 F\n",
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"formula_full": "Li24 Ni4 O4 F24",
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"updated_at": "2021-11-28T01:35:54.157000Z",
"spacegroup": 71
},
{
"id": "mp-753973",
"created_at": "2022-09-04T14:42:44.451486Z",
"structure_string": "Li2 Sn2 P4 O14\n1.0\n8.950882 0.000000 0.000000\n0.000000 5.068981 0.000000\n0.000000 2.358015 6.797876\nLi Sn P O\n2 2 4 14\ndirect\n0.205871 0.797941 0.662141 Li\n0.705871 0.202059 0.337859 Li\n0.559320 0.785772 0.733666 Sn\n0.059320 0.214228 0.266334 Sn\n0.875124 0.603944 0.535576 P\n0.267796 0.788770 0.076751 P\n0.767796 0.211230 0.923249 P\n0.375124 0.396056 0.464424 P\n0.741657 0.949724 0.867355 O\n0.346127 0.852737 0.876231 O\n0.019481 0.777671 0.507296 O\n0.731867 0.783049 0.507448 O\n0.369269 0.587891 0.590719 O\n0.623263 0.374909 0.927038 O\n0.883570 0.411977 0.765803 O\n0.383570 0.588023 0.234197 O\n0.123263 0.625091 0.072962 O\n0.869269 0.412109 0.409281 O\n0.231867 0.216951 0.492552 O\n0.519481 0.222329 0.492704 O\n0.846127 0.147263 0.123769 O\n0.241657 0.050276 0.132645 O\n",
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"formula_full": "Li2 Sn2 P4 O14",
"formula_reduced": "LiSnP2O7",
"formula_anonymous": "ABC2D7",
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{
"id": "mp-1080575",
"created_at": "2022-09-04T14:42:44.456358Z",
"structure_string": "Sr2 Zr2 O6\n1.0\n-2.946790 2.947838 4.134253\n2.946790 -2.947838 4.134253\n2.946790 2.947838 -4.134253\nSr Zr O\n2 2 6\ndirect\n0.237417 0.750000 0.487417 Sr\n0.762583 0.250000 0.512583 Sr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Zr\n0.663790 0.750000 0.913790 O\n0.336210 0.250000 0.086210 O\n0.201943 0.201943 0.500000 O\n0.798057 0.298057 0.000000 O\n0.201943 0.701943 0.000000 O\n0.798057 0.798057 0.500000 O\n",
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"elements": [
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],
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"formula_full": "Sr2 Zr2 O6",
"formula_reduced": "SrZrO3",
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},
{
"id": "mp-1252148",
"created_at": "2022-09-04T14:42:44.469601Z",
"structure_string": "Al2 Cu4 O8\n1.0\n-2.604033 2.604033 4.882801\n2.604033 -2.604033 4.882801\n2.604033 2.604033 -4.882801\nAl Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.750000 0.250000 0.500000 Al\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.250000 Cu\n0.875000 0.625000 0.250000 Cu\n0.375000 0.625000 0.750000 Cu\n0.143363 0.651238 0.870389 O\n0.780849 0.272975 0.129611 O\n0.606637 0.598763 0.629611 O\n0.969151 0.977025 0.370389 O\n0.401238 0.030849 0.007874 O\n0.022975 0.393363 0.992126 O\n0.727025 0.856637 0.507874 O\n0.348763 0.219151 0.492126 O\n",
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],
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"density": 5.468337373913772,
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"volume": 132.4408573145777,
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"formula_full": "Al2 Cu4 O8",
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"energy": -86.13412389999999,
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{
"id": "mp-685863",
"created_at": "2022-09-04T14:42:44.490981Z",
"structure_string": "Li24 Si6 O24\n1.0\n5.282175 0.000000 0.000000\n-0.035318 5.533236 0.000000\n-0.047112 -0.670820 18.247132\nLi Si O\n24 6 24\ndirect\n0.185509 0.987492 0.904943 Li\n0.116190 0.897233 0.544766 Li\n0.189951 0.968504 0.234819 Li\n0.367968 0.843305 0.673485 Li\n0.483467 0.820371 0.417769 Li\n0.517277 0.685405 0.799110 Li\n0.464920 0.830559 0.094444 Li\n0.785096 0.168748 0.662904 Li\n0.655402 0.168541 0.983903 Li\n0.781883 0.157895 0.316488 Li\n0.791640 0.183913 0.838554 Li\n0.653488 0.153332 0.506334 Li\n0.758432 0.168487 0.169324 Li\n0.965897 0.864489 0.748846 Li\n0.820420 0.555906 0.423382 Li\n0.831489 0.592231 0.088978 Li\n0.023826 0.952140 0.058780 Li\n0.025062 0.910508 0.398356 Li\n0.067390 0.547134 0.844627 Li\n0.082011 0.492591 0.646454 Li\n0.145294 0.468427 0.965808 Li\n0.136974 0.411113 0.523901 Li\n0.088434 0.526243 0.311035 Li\n0.131239 0.465743 0.189382 Li\n0.317561 0.282321 0.403029 Si\n0.302761 0.292147 0.747883 Si\n0.331790 0.300807 0.077674 Si\n0.669959 0.683342 0.926856 Si\n0.652968 0.661032 0.577917 Si\n0.654588 0.670942 0.251291 Si\n0.163088 0.189813 0.820166 O\n0.180022 0.148269 0.674809 O\n0.241527 0.110411 0.472857 O\n0.179494 0.158345 0.330790 O\n0.207135 0.138953 0.142733 O\n0.259915 0.157306 0.999709 O\n0.194492 0.556311 0.417734 O\n0.219750 0.589080 0.742511 O\n0.199783 0.571413 0.080403 O\n0.366526 0.672392 0.905509 O\n0.345388 0.655516 0.251344 O\n0.340127 0.641406 0.580329 O\n0.610262 0.282708 0.752096 O\n0.625592 0.282246 0.405158 O\n0.638475 0.310802 0.083841 O\n0.805666 0.416695 0.923866 O\n0.800998 0.396931 0.574958 O\n0.807876 0.411141 0.244319 O\n0.738493 0.813784 0.653404 O\n0.747560 0.805070 0.503634 O\n0.754609 0.791241 0.332628 O\n0.729375 0.821606 0.006875 O\n0.805279 0.826083 0.856947 O\n0.746683 0.827577 0.180339 O\n",
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"formula_full": "Li24 Si6 O24",
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{
"id": "mp-1094967",
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"structure_string": "Mg1 Sb1\n1.0\n3.655308 0.000000 0.000000\n0.000000 3.655308 0.000000\n0.000000 0.000000 3.655308\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
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"spacegroup": 221
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{
"id": "mp-1094135",
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"structure_string": "Li2 O4\n1.0\n2.937268 2.999807 0.000000\n-2.937268 2.999807 0.000000\n0.000000 2.722989 3.120302\nLi O\n2 4\ndirect\n0.251655 0.748345 0.500000 Li\n0.748345 0.251655 0.500000 Li\n0.209850 0.790150 0.000000 O\n0.790150 0.209850 0.000000 O\n0.790606 0.790606 0.007651 O\n0.209394 0.209394 0.992349 O\n",
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"formula_full": "Li2 O4",
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{
"id": "mp-875",
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"structure_string": "Al1 Os1\n1.0\n3.017968 0.000000 0.000000\n0.000000 3.017968 0.000000\n0.000000 0.000000 3.017968\nAl Os\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Os\n",
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{
"id": "mp-757481",
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"structure_string": "Li8 Fe4 P8 O28\n1.0\n5.163419 0.000000 0.000000\n0.000000 8.059752 0.000000\n0.000000 5.387978 13.261393\nLi Fe P O\n8 4 8 28\ndirect\n0.211854 0.969977 0.676825 Li\n0.288146 0.969977 0.176825 Li\n0.748516 0.425494 0.838345 Li\n0.248516 0.574506 0.661655 Li\n0.751484 0.425494 0.338345 Li\n0.251484 0.574506 0.161655 Li\n0.711854 0.030023 0.823175 Li\n0.788146 0.030023 0.323175 Li\n0.283478 0.720701 0.878564 Fe\n0.216522 0.720701 0.378564 Fe\n0.783478 0.279299 0.621436 Fe\n0.716522 0.279299 0.121436 Fe\n0.716461 0.814865 0.693279 P\n0.719516 0.705779 0.522454 P\n0.783539 0.814865 0.193279 P\n0.219516 0.294221 0.977546 P\n0.780484 0.705779 0.022454 P\n0.216461 0.185135 0.806721 P\n0.280484 0.294221 0.477546 P\n0.283539 0.185135 0.306721 P\n0.251615 0.996271 0.804961 O\n0.248385 0.996271 0.304961 O\n0.655702 0.793725 0.919034 O\n0.766564 0.851809 0.574940 O\n0.433449 0.751764 0.716341 O\n0.915940 0.680870 0.757464 O\n0.425630 0.679308 0.517542 O\n0.844298 0.793725 0.419034 O\n0.733436 0.851809 0.074940 O\n0.364782 0.462133 0.908382 O\n0.066551 0.751764 0.216341 O\n0.584060 0.680870 0.257464 O\n0.864782 0.537867 0.591618 O\n0.074370 0.679308 0.017542 O\n0.925630 0.320692 0.982458 O\n0.135218 0.462133 0.408382 O\n0.415940 0.319130 0.742536 O\n0.933449 0.248236 0.783659 O\n0.635218 0.537867 0.091618 O\n0.266564 0.148191 0.925060 O\n0.155702 0.206275 0.580966 O\n0.574370 0.320692 0.482458 O\n0.084060 0.319130 0.242536 O\n0.566551 0.248236 0.283659 O\n0.233436 0.148191 0.425060 O\n0.344298 0.206275 0.080966 O\n0.751615 0.003729 0.695039 O\n0.748385 0.003729 0.195039 O\n",
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{
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"structure_string": "Cu2 I2\n1.0\n3.693644 -3.735915 0.000000\n3.693644 3.735915 0.000000\n0.000000 0.000000 4.357385\nCu I\n2 2\ndirect\n0.581982 0.581982 0.750000 Cu\n0.418018 0.418018 0.250000 Cu\n0.225932 0.225932 0.750000 I\n0.774068 0.774068 0.250000 I\n",
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},
{
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"created_at": "2022-09-04T14:42:44.469311Z",
"structure_string": "Zr4 Ni4 Sb4\n1.0\n4.194038 0.000000 0.000000\n0.000000 6.777453 0.000000\n0.000000 0.000000 7.646726\nZr Ni Sb\n4 4 4\ndirect\n0.750000 0.998253 0.805076 Zr\n0.250000 0.001747 0.194924 Zr\n0.750000 0.498253 0.694924 Zr\n0.250000 0.501747 0.305076 Zr\n0.250000 0.678540 0.914274 Ni\n0.750000 0.321460 0.085726 Ni\n0.250000 0.178540 0.585726 Ni\n0.750000 0.821460 0.414274 Ni\n0.250000 0.790235 0.594008 Sb\n0.750000 0.209765 0.405992 Sb\n0.250000 0.290235 0.905992 Sb\n0.750000 0.709765 0.094008 Sb\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ni-Sb-Zr",
"density": 8.302104522993645,
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"formula_full": "Zr4 Ni4 Sb4",
"formula_reduced": "ZrNiSb",
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},
{
"id": "mp-1215814",
"created_at": "2022-09-04T14:42:44.470843Z",
"structure_string": "Yb2 Cu6 S6\n1.0\n6.733029 -3.274832 0.000000\n6.733029 3.274832 0.000000\n5.140206 0.000000 5.443941\nYb Cu S\n2 6 6\ndirect\n0.666542 0.666542 0.666542 Yb\n0.333458 0.333458 0.333458 Yb\n0.877716 0.541042 0.215580 Cu\n0.541042 0.215580 0.877716 Cu\n0.215580 0.877716 0.541042 Cu\n0.784420 0.122284 0.458958 Cu\n0.458958 0.784420 0.122284 Cu\n0.122284 0.458958 0.784420 Cu\n0.086421 0.755809 0.418954 S\n0.418954 0.086421 0.755809 S\n0.755809 0.418954 0.086421 S\n0.244191 0.581046 0.913579 S\n0.581046 0.913579 0.244191 S\n0.913579 0.244191 0.581046 S\n",
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"elements": [
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],
"chemical_system": "Cu-S-Yb",
"density": 6.361713244262914,
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"volume": 240.07277689330016,
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"formula_full": "Yb2 Cu6 S6",
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"updated_at": "2021-11-28T01:35:55.736000Z",
"spacegroup": 148
}
]
}