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{
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{
"id": "mp-675309",
"created_at": "2022-09-04T14:39:27.730070Z",
"structure_string": "Mg9 As6 O24\n1.0\n7.169167 0.000000 0.000000\n1.732525 8.740935 0.000000\n2.770663 3.275864 7.847471\nMg As O\n9 6 24\ndirect\n0.778241 0.013472 0.650325 Mg\n0.769002 0.817451 0.422416 Mg\n0.567035 0.256685 0.315320 Mg\n0.332321 0.334682 0.790447 Mg\n0.631431 0.538180 0.908928 Mg\n0.599755 0.830352 0.117984 Mg\n0.168762 0.199228 0.598997 Mg\n0.079032 0.517707 0.033191 Mg\n0.213208 0.610715 0.326098 Mg\n0.781936 0.198601 0.846526 As\n0.966268 0.168126 0.112548 As\n0.268701 0.986218 0.364688 As\n0.695395 0.460922 0.463776 As\n0.999659 0.699074 0.680269 As\n0.188819 0.893139 0.945541 As\n0.887583 0.638854 0.907500 O\n0.882952 0.233607 0.618749 O\n0.738820 0.749468 0.672603 O\n0.922371 0.155534 0.339355 O\n0.978284 0.563050 0.256657 O\n0.746485 0.055266 0.417578 O\n0.582166 0.580565 0.256392 O\n0.870798 0.730963 0.225037 O\n0.587240 0.359695 0.824667 O\n0.672551 0.012806 0.889455 O\n0.760296 0.318072 0.090229 O\n0.553750 0.298862 0.525597 O\n0.516151 0.886822 0.332904 O\n0.272948 0.089643 0.805646 O\n0.287865 0.601031 0.750666 O\n0.455991 0.495014 0.215011 O\n0.199686 0.429347 0.583624 O\n0.319801 0.154498 0.401453 O\n0.164843 0.293662 0.032589 O\n0.074712 0.907425 0.624178 O\n0.024866 0.464583 0.712769 O\n0.064831 0.746561 0.452319 O\n0.319517 0.821936 0.100729 O\n0.325926 0.638186 0.887242 O\n",
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{
"id": "mp-757675",
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"structure_string": "Li16 Mn16 P16 O64\n1.0\n5.144118 0.000000 0.000000\n0.000000 13.879219 0.000000\n0.000000 0.105246 18.284570\nLi Mn P O\n16 16 16 64\ndirect\n0.774656 0.147678 0.939549 Li\n0.218284 0.170822 0.724530 Li\n0.842507 0.259460 0.632391 Li\n0.709341 0.263757 0.113157 Li\n0.209341 0.236243 0.386843 Li\n0.342507 0.240540 0.867609 Li\n0.718284 0.329178 0.775470 Li\n0.274656 0.352322 0.560451 Li\n0.725344 0.647678 0.439549 Li\n0.281716 0.670822 0.224530 Li\n0.657493 0.759460 0.132391 Li\n0.790659 0.763757 0.613157 Li\n0.290659 0.736243 0.886843 Li\n0.157493 0.740540 0.367609 Li\n0.781716 0.829178 0.275470 Li\n0.225344 0.852322 0.060451 Li\n0.757915 0.000714 0.118945 Mn\n0.245220 0.001808 0.371524 Mn\n0.264572 0.114516 0.195350 Mn\n0.703082 0.115765 0.454448 Mn\n0.203082 0.384235 0.045552 Mn\n0.764572 0.385484 0.304650 Mn\n0.745220 0.498192 0.128476 Mn\n0.257915 0.499286 0.381055 Mn\n0.742085 0.500714 0.618945 Mn\n0.254780 0.501808 0.871524 Mn\n0.235428 0.614516 0.695350 Mn\n0.796918 0.615765 0.954448 Mn\n0.296918 0.884235 0.545552 Mn\n0.735428 0.885484 0.804650 Mn\n0.754780 0.998192 0.628476 Mn\n0.242085 0.999286 0.881055 Mn\n0.756791 0.115631 0.785446 P\n0.217073 0.121208 0.541977 P\n0.297162 0.132657 0.035865 P\n0.749587 0.134543 0.290007 P\n0.249587 0.365457 0.209993 P\n0.797162 0.367343 0.464135 P\n0.717073 0.378792 0.958023 P\n0.256791 0.384369 0.714554 P\n0.743209 0.615631 0.285446 P\n0.282927 0.621208 0.041977 P\n0.202838 0.632657 0.535865 P\n0.750413 0.634543 0.790007 P\n0.250413 0.865457 0.709993 P\n0.702838 0.867343 0.964135 P\n0.782927 0.878792 0.458023 P\n0.243209 0.884369 0.214554 P\n0.601526 0.027041 0.814301 O\n0.397345 0.042503 0.575255 O\n0.094764 0.060135 0.066536 O\n0.928823 0.083922 0.544705 O\n0.397110 0.102727 0.958202 O\n0.865013 0.102213 0.706271 O\n0.864326 0.089869 0.218722 O\n0.465610 0.098097 0.302359 O\n0.921284 0.103133 0.356884 O\n0.996426 0.132226 0.837073 O\n0.290871 0.131458 0.458680 O\n0.535817 0.134811 0.090770 O\n0.560395 0.200595 0.783308 O\n0.229735 0.216601 0.582616 O\n0.180308 0.234648 0.031657 O\n0.748673 0.244153 0.286936 O\n0.248673 0.255847 0.213064 O\n0.680308 0.265352 0.468343 O\n0.729735 0.283399 0.917384 O\n0.060395 0.299405 0.716692 O\n0.035817 0.365189 0.409230 O\n0.790871 0.368542 0.041320 O\n0.496426 0.367774 0.662927 O\n0.421284 0.396867 0.143116 O\n0.965610 0.401903 0.197641 O\n0.365013 0.397787 0.793729 O\n0.364326 0.410131 0.281278 O\n0.897110 0.397273 0.541798 O\n0.428823 0.416078 0.955295 O\n0.594764 0.439865 0.433464 O\n0.897345 0.457497 0.924745 O\n0.101526 0.472959 0.685699 O\n0.898474 0.527041 0.314301 O\n0.102655 0.542503 0.075255 O\n0.405236 0.560135 0.566536 O\n0.571177 0.583922 0.044705 O\n0.102890 0.602727 0.458202 O\n0.635674 0.589869 0.718722 O\n0.634987 0.602213 0.206271 O\n0.034390 0.598097 0.802359 O\n0.578716 0.603133 0.856884 O\n0.503574 0.632226 0.337073 O\n0.209129 0.631458 0.958680 O\n0.964183 0.634811 0.590770 O\n0.939605 0.700595 0.283308 O\n0.270265 0.716601 0.082616 O\n0.319692 0.734648 0.531657 O\n0.751327 0.744153 0.786936 O\n0.251327 0.755847 0.713064 O\n0.819692 0.765352 0.968343 O\n0.770265 0.783399 0.417384 O\n0.439605 0.799405 0.216692 O\n0.464183 0.865189 0.909230 O\n0.709129 0.868542 0.541320 O\n0.003574 0.867774 0.162927 O\n0.078716 0.896867 0.643116 O\n0.534390 0.901903 0.697641 O\n0.135674 0.910131 0.781278 O\n0.134987 0.897787 0.293729 O\n0.602890 0.897273 0.041798 O\n0.071177 0.916078 0.455295 O\n0.905236 0.939865 0.933464 O\n0.602655 0.957497 0.424745 O\n0.398474 0.972959 0.185699 O\n",
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.1922289205889527,
"density_atomic": 0.08579407978967546,
"volume": 1305.4513816637286,
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"formula_full": "Li16 Mn16 P16 O64",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -866.10517725,
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"updated_at": "2021-11-28T01:34:38.416000Z",
"spacegroup": 14
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{
"id": "mp-1182561",
"created_at": "2022-09-04T14:39:27.726249Z",
"structure_string": "Ca3 Si6 O22\n1.0\n7.333960 0.000000 0.000000\n1.960038 7.230255 0.000000\n1.098704 3.556339 9.287301\nCa Si O\n3 6 22\ndirect\n0.464169 0.330316 0.163633 Ca\n0.535190 0.719989 0.859217 Ca\n0.552946 0.174241 0.853249 Ca\n0.842316 0.946064 0.145224 Si\n0.117934 0.101520 0.878278 Si\n0.155025 0.506297 0.890849 Si\n0.866279 0.517110 0.148050 Si\n0.825982 0.128636 0.377392 Si\n0.930023 0.937999 0.706262 Si\n0.016378 0.994810 0.029151 O\n0.893483 0.973447 0.290462 O\n0.002107 0.103389 0.745737 O\n0.642101 0.091765 0.078335 O\n0.339272 0.995216 0.876460 O\n0.095441 0.338898 0.847797 O\n0.841236 0.713858 0.188200 O\n0.066260 0.498944 0.049991 O\n0.084818 0.722757 0.765206 O\n0.916986 0.322652 0.296691 O\n0.384021 0.460198 0.904039 O\n0.683867 0.522771 0.066779 O\n0.930167 0.009045 0.532411 O\n0.597537 0.193816 0.380922 O\n0.724801 0.925734 0.779060 O\n0.459692 0.455484 0.485652 O\n0.404154 0.877054 0.463456 O\n0.280926 0.557431 0.295548 O\n0.312720 0.974109 0.352968 O\n0.830251 0.553021 0.562383 O\n0.293636 0.490802 0.436549 O\n0.719181 0.527429 0.665645 O\n",
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],
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"density": 2.1604541767615255,
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"volume": 492.4721466603515,
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"formula_full": "Ca3 Si6 O22",
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{
"id": "mp-1028323",
"created_at": "2022-09-04T14:39:27.714266Z",
"structure_string": "K1 Mg14 V1\n1.0\n6.511205 -0.000000 -0.000000\n-3.255602 5.638868 0.000000\n-0.000000 0.000000 10.387449\nK Mg V\n1 14 1\ndirect\n0.166667 0.333333 0.625000 K\n0.163941 0.831970 0.125000 Mg\n0.174772 0.837386 0.625000 Mg\n0.668030 0.336059 0.125000 Mg\n0.662614 0.325228 0.625000 Mg\n0.668030 0.831970 0.125000 Mg\n0.662614 0.837386 0.625000 Mg\n0.333875 0.166125 0.357511 Mg\n0.333875 0.166125 0.892489 Mg\n0.333875 0.667752 0.357511 Mg\n0.333875 0.667752 0.892489 Mg\n0.832248 0.166125 0.357511 Mg\n0.832248 0.166125 0.892489 Mg\n0.833333 0.666667 0.380431 Mg\n0.833333 0.666667 0.869569 Mg\n0.166667 0.333333 0.125000 V\n",
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{
"id": "mp-1105500",
"created_at": "2022-09-04T14:39:27.712152Z",
"structure_string": "Ba4 Ge12\n1.0\n-3.962700 3.962700 6.466136\n3.962700 -3.962700 6.466136\n3.962700 3.962700 -6.466136\nBa Ge\n4 12\ndirect\n0.826205 0.826205 0.000000 Ba\n0.173795 0.173795 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.500000 Ba\n0.340019 0.000000 0.340019 Ge\n0.659981 0.000000 0.659981 Ge\n0.000000 0.659981 0.659981 Ge\n0.000000 0.340019 0.340019 Ge\n0.220400 0.220400 0.636744 Ge\n0.583656 0.583656 0.363256 Ge\n0.220400 0.583656 0.000000 Ge\n0.583656 0.220400 0.000000 Ge\n0.779600 0.779600 0.363256 Ge\n0.416344 0.416344 0.636744 Ge\n0.779600 0.416344 0.000000 Ge\n0.416344 0.779600 0.000000 Ge\n",
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{
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"structure_string": "Zn2 H60 N32\n1.0\n-9.114314 0.000000 1.877525\n-0.006767 0.000000 -9.694682\n0.000000 -10.505255 0.000000\nZn H N\n2 60 32\ndirect\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.268111 0.592463 0.116000 H\n0.768111 0.092463 0.384000 H\n0.731889 0.407537 0.884000 H\n0.231889 0.907537 0.616000 H\n0.272961 0.633970 0.964270 H\n0.772961 0.133970 0.535730 H\n0.727039 0.366030 0.035730 H\n0.227039 0.866030 0.464270 H\n0.199700 0.470046 0.009353 H\n0.699700 0.970046 0.490647 H\n0.800300 0.529954 0.990647 H\n0.300300 0.029954 0.509353 H\n0.507617 0.443695 0.742310 H\n0.007617 0.943695 0.757690 H\n0.492383 0.556305 0.257690 H\n0.992383 0.056305 0.242310 H\n0.338323 0.460822 0.772727 H\n0.838323 0.960822 0.727273 H\n0.661677 0.539178 0.227273 H\n0.161677 0.039178 0.272727 H\n0.390217 0.310871 0.806519 H\n0.890217 0.810871 0.693481 H\n0.609783 0.689129 0.193481 H\n0.109783 0.189129 0.306519 H\n0.352780 0.312386 0.168257 H\n0.852780 0.812386 0.331743 H\n0.647220 0.687614 0.831743 H\n0.147220 0.187614 0.668257 H\n0.346672 0.228740 0.030085 H\n0.846672 0.728740 0.469915 H\n0.653328 0.771260 0.969915 H\n0.153328 0.271260 0.530085 H\n0.493633 0.244712 0.120764 H\n0.993633 0.744712 0.379236 H\n0.506367 0.755288 0.879236 H\n0.006367 0.255288 0.620764 H\n0.957803 0.253457 0.031852 H\n0.457803 0.753457 0.468148 H\n0.042197 0.746543 0.968148 H\n0.542197 0.246543 0.531852 H\n0.986407 0.314821 0.887604 H\n0.486407 0.814821 0.612396 H\n0.013593 0.685179 0.112396 H\n0.513593 0.185179 0.387604 H\n0.086050 0.207342 0.942854 H\n0.586050 0.707342 0.557146 H\n0.913950 0.792658 0.057146 H\n0.413950 0.292658 0.442854 H\n0.068152 0.523665 0.716087 H\n0.568152 0.023665 0.783913 H\n0.931848 0.476335 0.283913 H\n0.431848 0.976335 0.216087 H\n0.196640 0.665818 0.737458 H\n0.696640 0.165818 0.762542 H\n0.803360 0.334182 0.262542 H\n0.303360 0.834182 0.237458 H\n0.185152 0.578512 0.602671 H\n0.685152 0.078512 0.897329 H\n0.814848 0.421488 0.397329 H\n0.314848 0.921488 0.102671 H\n0.251586 0.409024 0.355164 N\n0.751586 0.909024 0.144836 N\n0.748414 0.590976 0.644836 N\n0.248414 0.090976 0.855164 N\n0.225234 0.523677 0.348979 N\n0.725234 0.023677 0.151021 N\n0.774766 0.476323 0.651021 N\n0.274766 0.976323 0.848979 N\n0.199402 0.638957 0.341386 N\n0.699402 0.138957 0.158614 N\n0.800598 0.361043 0.658614 N\n0.300598 0.861043 0.841386 N\n0.284151 0.555746 0.026777 N\n0.784151 0.055746 0.473223 N\n0.715849 0.444254 0.973223 N\n0.215849 0.944254 0.526777 N\n0.424340 0.418190 0.806849 N\n0.924340 0.918190 0.693151 N\n0.575660 0.581810 0.193151 N\n0.075660 0.081810 0.306849 N\n0.413609 0.295838 0.090524 N\n0.913609 0.795838 0.409476 N\n0.586391 0.704162 0.909476 N\n0.086391 0.204162 0.590524 N\n0.038857 0.290470 0.967486 N\n0.538857 0.790470 0.532514 N\n0.961143 0.709530 0.032514 N\n0.461143 0.209530 0.467486 N\n0.176261 0.566287 0.699261 N\n0.676261 0.066287 0.800739 N\n0.823739 0.433713 0.300739 N\n0.323739 0.933713 0.199261 N\n",
"nsites": 94,
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"elements": [
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"volume": 928.3817519842686,
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"formula_full": "Zn2 H60 N32",
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{
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