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{
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{
"id": "mp-867832",
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"structure_string": "Li6 Ti1 Fe5 O12\n1.0\n4.331139 2.576751 0.000000\n-4.331139 2.576751 0.000000\n0.000000 1.111888 10.052332\nLi Ti Fe O\n6 1 5 12\ndirect\n0.706548 0.054320 0.756552 Li\n0.054320 0.706548 0.756552 Li\n0.616391 0.616391 0.243701 Li\n0.383609 0.383609 0.756299 Li\n0.945680 0.293452 0.243448 Li\n0.293452 0.945680 0.243448 Li\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Fe\n0.664933 0.335067 0.000000 Fe\n0.335067 0.664933 0.000000 Fe\n0.168690 0.831310 0.500000 Fe\n0.831310 0.168690 0.500000 Fe\n0.890035 0.890035 0.392754 O\n0.709510 0.709510 0.883794 O\n0.777772 0.424918 0.618366 O\n0.424918 0.777772 0.618366 O\n0.027162 0.346246 0.883754 O\n0.346246 0.027162 0.883754 O\n0.653754 0.972838 0.116246 O\n0.972838 0.653754 0.116246 O\n0.575082 0.222228 0.381634 O\n0.222228 0.575082 0.381634 O\n0.290490 0.290490 0.116206 O\n0.109965 0.109965 0.607246 O\n",
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{
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"structure_string": "Nd2 S6 N6 O24\n1.0\n7.999698 -5.223418 0.000000\n7.999698 5.223418 0.000000\n4.589057 0.000000 8.379726\nNd S N O\n2 6 6 24\ndirect\n0.706356 0.706356 0.706356 Nd\n0.293644 0.293644 0.293644 Nd\n0.037407 0.769766 0.765824 S\n0.769766 0.765824 0.037407 S\n0.765824 0.037407 0.769766 S\n0.962593 0.234176 0.230234 S\n0.230234 0.962593 0.234176 S\n0.234176 0.230234 0.962593 S\n0.962111 0.705081 0.958518 N\n0.705081 0.958518 0.962111 N\n0.958518 0.962111 0.705081 N\n0.037889 0.041482 0.294919 N\n0.294919 0.037889 0.041482 N\n0.041482 0.294919 0.037889 N\n0.983878 0.696249 0.694512 O\n0.696249 0.694512 0.983878 O\n0.694512 0.983878 0.696249 O\n0.016122 0.305488 0.303751 O\n0.303751 0.016122 0.305488 O\n0.305488 0.303751 0.016122 O\n0.204761 0.738143 0.733103 O\n0.738143 0.733103 0.204761 O\n0.733103 0.204761 0.738143 O\n0.795239 0.266897 0.261857 O\n0.261857 0.795239 0.266897 O\n0.266897 0.261857 0.795239 O\n0.529924 0.762180 0.542283 O\n0.762180 0.542283 0.529924 O\n0.542283 0.529924 0.762180 O\n0.470076 0.457717 0.237820 O\n0.237820 0.470076 0.457717 O\n0.457717 0.237820 0.470076 O\n0.435108 0.846652 0.747721 O\n0.846652 0.747721 0.435108 O\n0.747721 0.435108 0.846652 O\n0.564892 0.252279 0.153348 O\n0.153348 0.564892 0.252279 O\n0.252279 0.153348 0.564892 O\n",
"nsites": 38,
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"elements": [
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"O"
],
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"formula_full": "Nd2 S6 N6 O24",
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"energy": -219.73929728,
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},
{
"id": "mp-773920",
"created_at": "2022-09-04T14:42:28.357192Z",
"structure_string": "Cr20 O48\n1.0\n8.984815 0.000000 0.000000\n0.000000 9.059561 0.000000\n0.000000 0.000000 12.535548\nCr O\n20 48\ndirect\n0.750000 0.963196 0.500000 Cr\n0.250000 0.036804 0.500000 Cr\n0.468056 0.749191 0.619598 Cr\n0.968056 0.250809 0.619598 Cr\n0.106068 0.604159 0.645241 Cr\n0.606068 0.395841 0.645241 Cr\n0.606068 0.895841 0.854759 Cr\n0.106068 0.104159 0.854759 Cr\n0.968056 0.750809 0.880402 Cr\n0.468056 0.249191 0.880402 Cr\n0.250000 0.536804 0.000000 Cr\n0.750000 0.463196 0.000000 Cr\n0.531944 0.750809 0.119598 Cr\n0.031944 0.249191 0.119598 Cr\n0.893932 0.895841 0.145241 Cr\n0.393932 0.104159 0.145241 Cr\n0.393932 0.604159 0.354759 Cr\n0.893932 0.395841 0.354759 Cr\n0.031944 0.749191 0.380402 Cr\n0.531944 0.250809 0.380402 Cr\n0.057407 0.658587 0.523966 O\n0.557407 0.341413 0.523966 O\n0.859361 0.069101 0.574233 O\n0.359361 0.930899 0.574233 O\n0.653228 0.855225 0.581969 O\n0.153228 0.144775 0.581969 O\n0.594114 0.578469 0.658840 O\n0.094114 0.421531 0.658840 O\n0.281717 0.650410 0.668920 O\n0.781717 0.349590 0.668920 O\n0.988748 0.681420 0.731574 O\n0.488748 0.318580 0.731574 O\n0.488748 0.818580 0.768426 O\n0.988748 0.181420 0.768426 O\n0.281717 0.150410 0.831080 O\n0.781717 0.849590 0.831080 O\n0.094114 0.921531 0.841160 O\n0.594114 0.078469 0.841160 O\n0.153228 0.644775 0.918031 O\n0.653228 0.355225 0.918031 O\n0.859361 0.569101 0.925767 O\n0.359361 0.430899 0.925767 O\n0.057407 0.158587 0.976034 O\n0.557407 0.841413 0.976034 O\n0.942593 0.841413 0.023966 O\n0.442593 0.158587 0.023966 O\n0.640639 0.569101 0.074233 O\n0.140639 0.430899 0.074233 O\n0.346772 0.644775 0.081969 O\n0.846772 0.355225 0.081969 O\n0.405886 0.921531 0.158840 O\n0.905886 0.078469 0.158840 O\n0.718283 0.849590 0.168920 O\n0.218283 0.150410 0.168920 O\n0.011252 0.818580 0.231574 O\n0.511252 0.181420 0.231574 O\n0.511252 0.681420 0.268426 O\n0.011252 0.318580 0.268426 O\n0.218283 0.650410 0.331080 O\n0.718283 0.349590 0.331080 O\n0.905886 0.578469 0.341160 O\n0.405886 0.421531 0.341160 O\n0.846772 0.855225 0.418031 O\n0.346772 0.144775 0.418031 O\n0.140639 0.930899 0.425767 O\n0.640639 0.069101 0.425767 O\n0.442593 0.658587 0.476034 O\n0.942593 0.341413 0.476034 O\n",
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"elements": [
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],
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"density": 2.942132664442842,
"density_atomic": 0.06664219540885644,
"volume": 1020.3745477293073,
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"formula_full": "Cr20 O48",
"formula_reduced": "Cr5O12",
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"energy": -555.1532026,
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},
{
"id": "mp-758275",
"created_at": "2022-09-04T14:46:54.800784Z",
"structure_string": "Li12 Ni21 O36\n1.0\n-4.986261 0.015576 -0.013534\n-2.449910 13.069686 -0.006009\n0.804142 -1.460590 -9.535998\nLi Ni O\n12 21 36\ndirect\n0.782437 0.937567 0.002477 Li\n0.806872 0.641702 0.245204 Li\n0.725658 0.554567 0.493979 Li\n0.604546 0.780017 0.495879 Li\n0.447839 0.613049 0.005315 Li\n0.476164 0.308507 0.242379 Li\n0.141504 0.972755 0.255596 Li\n0.403450 0.215558 0.495615 Li\n0.052645 0.892692 0.493994 Li\n0.275147 0.443973 0.494639 Li\n0.234038 0.051436 0.005867 Li\n0.110528 0.286136 0.003432 Li\n0.995897 0.503796 0.005294 Ni\n0.972291 0.805651 0.751414 Ni\n0.906295 0.418871 0.251167 Ni\n0.691547 0.860487 0.248033 Ni\n0.830251 0.329842 0.495956 Ni\n0.856501 0.028465 0.749930 Ni\n0.750155 0.250050 0.750768 Ni\n0.666701 0.169742 0.003890 Ni\n0.640766 0.470500 0.750455 Ni\n0.527309 0.695516 0.749510 Ni\n0.413938 0.916521 0.751188 Ni\n0.328361 0.832343 0.002770 Ni\n0.586453 0.083472 0.248770 Ni\n0.362162 0.526500 0.251543 Ni\n0.239571 0.750961 0.249852 Ni\n0.489698 0.001360 0.496417 Ni\n0.156813 0.668101 0.496800 Ni\n0.303229 0.137218 0.751147 Ni\n0.194378 0.363076 0.750642 Ni\n0.078306 0.584027 0.749973 Ni\n0.031854 0.194056 0.249326 Ni\n0.931321 0.769987 0.362529 O\n0.788072 0.980693 0.357114 O\n0.845946 0.675661 0.637479 O\n0.950435 0.451313 0.617516 O\n0.714433 0.907528 0.635772 O\n0.777861 0.588790 0.861600 O\n0.822265 0.278873 0.132241 O\n0.482624 0.949614 0.132956 O\n0.677588 0.511565 0.143380 O\n0.901976 0.377686 0.868916 O\n0.982203 0.157351 0.858472 O\n0.627150 0.820230 0.857192 O\n0.893308 0.082401 0.137727 O\n0.542901 0.746922 0.143043 O\n0.601320 0.435037 0.364093 O\n0.733332 0.211246 0.365905 O\n0.398024 0.873697 0.367726 O\n0.455827 0.649859 0.359843 O\n0.524111 0.342750 0.637499 O\n0.593313 0.123566 0.633360 O\n0.284053 0.790349 0.622785 O\n0.386178 0.577877 0.638465 O\n0.445895 0.251962 0.861323 O\n0.115730 0.928623 0.869630 O\n0.153990 0.614588 0.135733 O\n0.348847 0.173929 0.139960 O\n0.551309 0.046230 0.882630 O\n0.010488 0.844731 0.142474 O\n0.238674 0.707515 0.865601 O\n0.292746 0.487342 0.855433 O\n0.211113 0.415397 0.143661 O\n0.283014 0.102477 0.359082 O\n0.069317 0.540382 0.369442 O\n0.121084 0.316776 0.362246 O\n0.201678 0.012350 0.642043 O\n0.057280 0.249095 0.642747 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:42.920000Z",
"spacegroup": 1
},
{
"id": "mp-765211",
"created_at": "2022-09-04T14:46:12.939748Z",
"structure_string": "Li12 Ni12 P12 O48\n1.0\n7.717437 0.000000 0.000000\n0.000000 8.586133 0.000000\n0.000000 8.033570 15.241253\nLi Ni P O\n12 12 12 48\ndirect\n0.467509 0.209293 0.059840 Li\n0.539042 0.852377 0.406953 Li\n0.339674 0.501250 0.754485 Li\n0.839674 0.498750 0.745515 Li\n0.039042 0.147623 0.093047 Li\n0.967509 0.790707 0.440160 Li\n0.032491 0.209293 0.559840 Li\n0.960958 0.852377 0.906953 Li\n0.160326 0.501250 0.254485 Li\n0.660326 0.498750 0.245515 Li\n0.460958 0.147623 0.593047 Li\n0.532491 0.790707 0.940160 Li\n0.761074 0.873903 0.588945 Ni\n0.730068 0.175057 0.228628 Ni\n0.774075 0.457307 0.922353 Ni\n0.274075 0.542693 0.577647 Ni\n0.230068 0.824943 0.271372 Ni\n0.261074 0.126097 0.911055 Ni\n0.738926 0.873903 0.088945 Ni\n0.769932 0.175057 0.728628 Ni\n0.725925 0.457307 0.422353 Ni\n0.225925 0.542693 0.077647 Ni\n0.269932 0.824943 0.771372 Ni\n0.238926 0.126097 0.411055 Ni\n0.171738 0.864531 0.591714 P\n0.323564 0.183896 0.224039 P\n0.176154 0.456655 0.929579 P\n0.676154 0.543345 0.570421 P\n0.823564 0.816104 0.275961 P\n0.671738 0.135469 0.908286 P\n0.328262 0.864531 0.091714 P\n0.176436 0.183896 0.724039 P\n0.323846 0.456655 0.429579 P\n0.823846 0.543345 0.070421 P\n0.676436 0.816104 0.775961 P\n0.828262 0.135469 0.408286 P\n0.002446 0.074987 0.387216 O\n0.858567 0.344544 0.127623 O\n0.718572 0.966200 0.462522 O\n0.768890 0.639745 0.797818 O\n0.291907 0.418736 0.010574 O\n0.498774 0.224450 0.174346 O\n0.354993 0.073547 0.324459 O\n0.267894 0.741777 0.678811 O\n0.002655 0.355666 0.964591 O\n0.144148 0.765417 0.536424 O\n0.269186 0.382480 0.873500 O\n0.207366 0.078585 0.191690 O\n0.769186 0.617520 0.626500 O\n0.707366 0.921415 0.308310 O\n0.644148 0.234583 0.963576 O\n0.502655 0.644334 0.535409 O\n0.767894 0.258223 0.821189 O\n0.854993 0.926453 0.175541 O\n0.998774 0.775550 0.325654 O\n0.268890 0.360255 0.702182 O\n0.791907 0.581264 0.489426 O\n0.218572 0.033800 0.037478 O\n0.358567 0.655456 0.372377 O\n0.502446 0.925013 0.112784 O\n0.497554 0.074987 0.887216 O\n0.641433 0.344544 0.627623 O\n0.781428 0.966200 0.962522 O\n0.208093 0.418736 0.510574 O\n0.731110 0.639745 0.297818 O\n0.001226 0.224450 0.674346 O\n0.145007 0.073547 0.824459 O\n0.232106 0.741777 0.178811 O\n0.497345 0.355666 0.464591 O\n0.355852 0.765417 0.036424 O\n0.292634 0.078585 0.691690 O\n0.230814 0.382480 0.373500 O\n0.792634 0.921415 0.808310 O\n0.730814 0.617520 0.126500 O\n0.855852 0.234583 0.463576 O\n0.997345 0.644334 0.035409 O\n0.732106 0.258223 0.321189 O\n0.645007 0.926453 0.675541 O\n0.501226 0.775550 0.825654 O\n0.708093 0.581264 0.989426 O\n0.231110 0.360255 0.202182 O\n0.281428 0.033800 0.537478 O\n0.141433 0.655456 0.872377 O\n0.997554 0.925013 0.612784 O\n",
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"formula_full": "Li12 Ni12 P12 O48",
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},
{
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"structure_string": "Mn8 O16\n1.0\n2.917007 0.000000 0.000000\n0.000000 8.627496 0.000000\n0.000000 0.000000 10.388834\nMn O\n8 16\ndirect\n0.750000 0.944523 0.885294 Mn\n0.750000 0.444523 0.614706 Mn\n0.250000 0.055477 0.114706 Mn\n0.250000 0.555477 0.385294 Mn\n0.750000 0.916214 0.398612 Mn\n0.250000 0.583786 0.898612 Mn\n0.750000 0.416214 0.101388 Mn\n0.250000 0.083786 0.601388 Mn\n0.750000 0.117249 0.480917 O\n0.250000 0.583569 0.570383 O\n0.750000 0.195986 0.148886 O\n0.250000 0.304014 0.648886 O\n0.250000 0.882751 0.519083 O\n0.250000 0.468065 0.212671 O\n0.250000 0.804014 0.851114 O\n0.750000 0.916431 0.070383 O\n0.750000 0.617249 0.019083 O\n0.750000 0.531935 0.787329 O\n0.250000 0.968065 0.287329 O\n0.250000 0.382751 0.980917 O\n0.750000 0.031935 0.712671 O\n0.750000 0.416431 0.429617 O\n0.250000 0.083569 0.929617 O\n0.750000 0.695986 0.351114 O\n",
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{
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{
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}