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{
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{
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"structure_string": "Cs3 Mn1 Zn3 P12 O36\n1.0\n5.022314 8.200051 0.000000\n-5.022314 8.200051 0.000000\n0.000000 7.551001 9.953246\nCs Mn Zn P O\n3 1 3 12 36\ndirect\n0.997963 0.997963 0.499985 Cs\n0.786326 0.212356 0.001072 Cs\n0.212356 0.786326 0.001072 Cs\n0.208938 0.208938 0.585838 Mn\n0.751571 0.751571 0.927815 Zn\n0.245751 0.245751 0.073597 Zn\n0.791565 0.791565 0.411853 Zn\n0.607533 0.195672 0.370470 P\n0.195672 0.607533 0.370470 P\n0.395674 0.804431 0.629102 P\n0.804431 0.395674 0.629102 P\n0.836620 0.419429 0.195996 P\n0.419429 0.836620 0.195996 P\n0.162832 0.581694 0.804274 P\n0.581694 0.162832 0.804274 P\n0.763624 0.763624 0.173654 P\n0.239457 0.239457 0.820834 P\n0.330393 0.330393 0.273734 P\n0.671712 0.671712 0.728641 P\n0.227650 0.227650 0.414852 O\n0.774468 0.774468 0.594066 O\n0.677879 0.347576 0.325996 O\n0.347576 0.677879 0.325996 O\n0.319608 0.654880 0.675545 O\n0.654880 0.319608 0.675545 O\n0.826915 0.826915 0.223743 O\n0.179173 0.179173 0.763632 O\n0.802036 0.493974 0.070231 O\n0.493974 0.802036 0.070231 O\n0.198005 0.502276 0.930570 O\n0.502276 0.198005 0.930570 O\n0.823918 0.823918 0.023277 O\n0.172891 0.172891 0.971448 O\n0.329545 0.329545 0.155505 O\n0.662591 0.662591 0.855182 O\n0.469230 0.177575 0.506590 O\n0.177575 0.469230 0.506590 O\n0.526794 0.825677 0.492020 O\n0.825677 0.526794 0.492020 O\n0.753597 0.051770 0.344130 O\n0.051770 0.753597 0.344130 O\n0.247169 0.950305 0.656590 O\n0.950305 0.247169 0.656590 O\n0.522599 0.270133 0.259647 O\n0.270133 0.522599 0.259647 O\n0.477726 0.730031 0.740474 O\n0.730031 0.477726 0.740474 O\n0.815450 0.562134 0.239006 O\n0.562134 0.815450 0.239006 O\n0.184954 0.439030 0.758977 O\n0.439030 0.184954 0.758977 O\n0.997402 0.289378 0.206973 O\n0.289378 0.997402 0.206973 O\n0.002083 0.710035 0.793511 O\n0.710035 0.002083 0.793511 O\n",
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"formula_full": "Cs3 Mn1 Zn3 P12 O36",
"formula_reduced": "Cs3MnZn3(PO3)12",
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{
"id": "mp-673649",
"created_at": "2022-09-04T14:39:05.428630Z",
"structure_string": "Zr23 S32\n1.0\n7.306539 0.000000 0.000000\n-0.021310 7.328382 0.000000\n-0.034014 -0.093385 20.784448\nZr S\n23 32\ndirect\n0.749814 0.749246 0.124925 Zr\n0.995979 0.496383 0.249640 Zr\n0.251501 0.251185 0.125489 Zr\n0.749364 0.250739 0.126369 Zr\n0.998376 0.002723 0.499863 Zr\n0.502294 0.005133 0.249764 Zr\n0.750867 0.752144 0.375694 Zr\n0.250588 0.749915 0.377466 Zr\n0.500489 0.497325 0.501682 Zr\n0.506542 0.498922 0.750974 Zr\n0.499872 0.501077 0.249620 Zr\n0.250912 0.250190 0.624257 Zr\n0.746838 0.252252 0.624568 Zr\n0.247930 0.248244 0.376228 Zr\n0.495406 0.996394 0.998473 Zr\n0.001277 0.991970 0.998803 Zr\n0.501061 0.001766 0.750638 Zr\n0.750999 0.750407 0.875004 Zr\n0.252772 0.748646 0.623367 Zr\n0.747169 0.748455 0.624971 Zr\n0.994898 0.498958 0.750840 Zr\n0.004959 0.506936 0.998278 Zr\n0.748684 0.251579 0.872339 Zr\n0.250597 0.749896 0.000641 S\n0.011500 0.510479 0.124372 S\n0.495364 0.504652 0.124005 S\n0.754262 0.245666 0.251720 S\n0.239606 0.240516 0.250765 S\n0.504534 0.004740 0.376895 S\n0.002672 0.998371 0.126379 S\n0.995293 0.004398 0.372619 S\n0.489291 0.989449 0.124509 S\n0.759735 0.760579 0.249974 S\n0.246512 0.753447 0.250439 S\n0.248980 0.751244 0.499619 S\n0.750470 0.750491 0.500206 S\n0.001041 0.500550 0.619863 S\n0.510684 0.489662 0.374877 S\n0.498733 0.499811 0.626010 S\n0.995282 0.496065 0.376734 S\n0.249412 0.249507 0.499444 S\n0.750602 0.249517 0.501478 S\n0.761315 0.237850 0.750170 S\n0.245586 0.246427 0.751192 S\n0.488131 0.999540 0.875308 S\n0.999046 0.000544 0.630433 S\n0.995035 0.002731 0.876109 S\n0.498486 0.999834 0.619733 S\n0.761255 0.762258 0.750648 S\n0.246667 0.752682 0.750656 S\n0.739177 0.738390 0.999402 S\n0.502251 0.499631 0.872841 S\n0.012549 0.500507 0.875178 S\n0.253875 0.253012 0.998889 S\n0.743468 0.256967 0.999640 S\n",
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{
"id": "mp-769505",
"created_at": "2022-09-04T14:48:17.010709Z",
"structure_string": "Li7 Mn10 Cr6 O32\n1.0\n5.877351 0.000000 0.000000\n2.924037 5.132880 0.000000\n2.904971 1.571369 19.234969\nLi Mn Cr O\n7 10 6 32\ndirect\n0.903355 0.413238 0.781207 Li\n0.589808 0.089553 0.719697 Li\n0.347007 0.836170 0.470350 Li\n0.659905 0.160173 0.530806 Li\n0.400164 0.914218 0.281505 Li\n0.098796 0.585502 0.217418 Li\n0.152311 0.665303 0.029749 Li\n0.124729 0.624912 0.625321 Mn\n0.375199 0.876828 0.875548 Mn\n0.500794 0.000452 0.998615 Mn\n0.247463 0.751875 0.750018 Mn\n0.872418 0.876747 0.875798 Mn\n0.003082 0.497520 0.500736 Mn\n0.376892 0.373357 0.375250 Mn\n0.123008 0.126583 0.123957 Mn\n0.874882 0.372951 0.375447 Mn\n0.626636 0.126498 0.123892 Mn\n0.374917 0.374439 0.875530 Cr\n0.624926 0.624849 0.625316 Cr\n0.124839 0.124916 0.625376 Cr\n0.874995 0.874155 0.375823 Cr\n0.749400 0.250173 0.249875 Cr\n0.626524 0.623563 0.123488 Cr\n0.232149 0.159099 0.934458 O\n0.674489 0.159899 0.934517 O\n0.187457 0.699747 0.927073 O\n0.072769 0.588156 0.815533 O\n0.521949 0.587920 0.814775 O\n0.077408 0.027770 0.816470 O\n0.668058 0.728888 0.933511 O\n0.412912 0.473699 0.685558 O\n0.177744 0.661311 0.435407 O\n0.416875 0.918404 0.687562 O\n0.562600 0.051619 0.822496 O\n0.304128 0.803703 0.572717 O\n0.945417 0.446213 0.678078 O\n0.836680 0.776228 0.565016 O\n0.026492 0.084787 0.317601 O\n0.278250 0.335075 0.565478 O\n0.971509 0.914859 0.685231 O\n0.728442 0.660807 0.436371 O\n0.173307 0.222252 0.435076 O\n0.062906 0.550882 0.322900 O\n0.569713 0.084330 0.317742 O\n0.686930 0.197410 0.428383 O\n0.437391 0.948892 0.176375 O\n0.833189 0.331388 0.563098 O\n0.330212 0.275825 0.064692 O\n0.575254 0.530707 0.317604 O\n0.472784 0.414372 0.182072 O\n0.923750 0.970092 0.181579 O\n0.814619 0.297773 0.073205 O\n0.930063 0.414487 0.182303 O\n0.325178 0.837813 0.063797 O\n0.773577 0.837870 0.063852 O\n",
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{
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"structure_string": "Li8 Fe7 P8 O32\n1.0\n-0.014126 6.103944 4.788994\n0.014126 6.103944 -4.788994\n-10.264971 0.000000 -4.757916\nLi Fe P O\n8 7 8 32\ndirect\n0.258707 0.250910 0.518981 Li\n0.499090 0.491293 0.518981 Li\n0.748419 0.756148 0.496709 Li\n0.993852 0.001581 0.496709 Li\n0.745236 0.767773 0.995491 Li\n0.982227 0.004764 0.995491 Li\n0.498765 0.487099 0.993542 Li\n0.262901 0.251235 0.993542 Li\n0.008830 0.741170 0.782231 Fe\n0.975598 0.270031 0.719090 Fe\n0.479969 0.774402 0.719090 Fe\n0.027502 0.722498 0.279687 Fe\n0.525428 0.224572 0.281693 Fe\n0.498886 0.752384 0.223001 Fe\n0.997616 0.251114 0.223001 Fe\n0.276551 0.965101 0.901495 P\n0.784899 0.473449 0.901495 P\n0.637926 0.112074 0.598472 P\n0.131775 0.618225 0.589761 P\n0.367200 0.882731 0.406045 P\n0.867269 0.382800 0.406045 P\n0.217558 0.532442 0.094846 P\n0.717119 0.032881 0.098672 P\n0.210396 0.539604 0.954077 O\n0.711436 0.038564 0.961946 O\n0.935373 0.314017 0.889581 O\n0.435983 0.814627 0.889581 O\n0.251206 0.172794 0.824747 O\n0.071942 0.959776 0.833999 O\n0.577206 0.498794 0.824747 O\n0.790224 0.678058 0.833999 O\n0.210419 0.746592 0.665885 O\n0.003408 0.539581 0.665885 O\n0.504933 0.030100 0.663147 O\n0.719900 0.245067 0.663147 O\n0.282336 0.467664 0.578576 O\n0.800053 0.949947 0.599772 O\n0.496159 0.749566 0.549198 O\n0.000434 0.253841 0.549198 O\n0.503613 0.246387 0.459524 O\n0.987454 0.762546 0.456460 O\n0.706498 0.544527 0.404400 O\n0.205473 0.043502 0.404400 O\n0.997864 0.452040 0.334366 O\n0.505972 0.948496 0.341088 O\n0.297960 0.752136 0.334366 O\n0.801504 0.244028 0.341088 O\n0.718123 0.829311 0.173697 O\n0.216666 0.329435 0.163514 O\n0.420565 0.533334 0.163514 O\n0.920689 0.031877 0.173697 O\n0.058708 0.691292 0.098180 O\n0.556314 0.193686 0.101062 O\n0.800570 0.452724 0.043388 O\n0.297276 0.949430 0.043388 O\n",
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{
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"energy_uncorrected": -365.01890057,
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"updated_at": "2021-11-28T01:34:38.298000Z",
"spacegroup": 1
},
{
"id": "mp-758250",
"created_at": "2022-09-04T14:39:48.833414Z",
"structure_string": "Li6 V9 P8 O32\n1.0\n8.856874 0.000000 0.000000\n-1.769632 8.798204 0.000000\n-3.100731 -2.231862 8.225645\nLi V P O\n6 9 8 32\ndirect\n0.873790 0.636343 0.992273 Li\n0.767050 0.030941 0.277088 Li\n0.304143 0.299372 0.342428 Li\n0.695857 0.700628 0.657572 Li\n0.232950 0.969059 0.722912 Li\n0.126210 0.363657 0.007727 Li\n0.500000 0.500000 0.000000 V\n0.295638 0.792526 0.060290 V\n0.877203 0.706026 0.436609 V\n0.000000 0.000000 0.000000 V\n0.701947 0.322318 0.450960 V\n0.500000 0.000000 0.500000 V\n0.298053 0.677682 0.549040 V\n0.122797 0.293974 0.563391 V\n0.704362 0.207474 0.939710 V\n0.975244 0.395429 0.278340 P\n0.392736 0.155810 0.091261 P\n0.480953 0.660492 0.291228 P\n0.118223 0.948357 0.341404 P\n0.881777 0.051643 0.658596 P\n0.519047 0.339508 0.708772 P\n0.607264 0.844190 0.908739 P\n0.024756 0.604571 0.721660 P\n0.960370 0.300402 0.112604 O\n0.687534 0.007391 0.035698 O\n0.508542 0.269565 0.037747 O\n0.937257 0.890364 0.328723 O\n0.913791 0.540964 0.258984 O\n0.626085 0.604678 0.262456 O\n0.322682 0.568015 0.130371 O\n0.241085 0.216820 0.099728 O\n0.499970 0.838390 0.295711 O\n0.882597 0.281841 0.354357 O\n0.125740 0.887082 0.172213 O\n0.495358 0.141584 0.263874 O\n0.824817 0.870073 0.607570 O\n0.837333 0.555546 0.596516 O\n0.473619 0.633650 0.450493 O\n0.245463 0.885971 0.467330 O\n0.754537 0.114029 0.532670 O\n0.526381 0.366350 0.549507 O\n0.162667 0.444454 0.403484 O\n0.175183 0.129927 0.392430 O\n0.504642 0.858416 0.736126 O\n0.874260 0.112918 0.827787 O\n0.117403 0.718159 0.645643 O\n0.500030 0.161610 0.704289 O\n0.758915 0.783180 0.900272 O\n0.677318 0.431985 0.869629 O\n0.373915 0.395322 0.737544 O\n0.086209 0.459036 0.741016 O\n0.062743 0.109636 0.671277 O\n0.491458 0.730435 0.962253 O\n0.312466 0.992609 0.964302 O\n0.039630 0.699598 0.887396 O\n",
"nsites": 55,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 3.2639042253981376,
"density_atomic": 0.08580611383289262,
"volume": 640.9799668484286,
"volume_molar": 7.0183119721843115,
"formula_full": "Li6 V9 P8 O32",
"formula_reduced": "Li6V9(PO4)8",
"formula_anonymous": "A6B8C9D32",
"energy": -435.64863812,
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"energy_uncorrected": -398.36463812,
"band_gap": 1.7053000000000005,
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"is_magnetic": true,
"total_magnetization": 27.0608451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.111000Z",
"spacegroup": 2
}
]
}