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{
"id": "mp-7206",
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"structure_string": "Tc2 Ag2 O8\n1.0\n-2.717040 2.717040 5.910314\n2.717040 -2.717040 5.910314\n2.717040 2.717040 -5.910314\nTc Ag O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Tc\n0.250000 0.750000 0.500000 Tc\n0.000000 0.000000 0.000000 Ag\n0.750000 0.250000 0.500000 Ag\n0.184374 0.285765 0.636601 O\n0.297773 0.434374 0.398609 O\n0.035765 0.899164 0.601391 O\n0.649164 0.547773 0.363399 O\n0.100836 0.702227 0.136601 O\n0.714235 0.350836 0.898609 O\n0.452227 0.815626 0.101391 O\n0.565626 0.964235 0.863399 O\n",
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{
"id": "mp-1661570",
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"structure_string": "Li4 Fe4 P4 O16\n1.0\n0.000512 4.942560 0.000018\n0.000336 0.000338 7.464203\n9.247991 0.001071 0.000470\nLi Fe P O\n4 4 4 16\ndirect\n0.917871 0.130225 0.017537 Li\n0.082053 0.630253 0.482445 Li\n0.582056 0.869614 0.517507 Li\n0.417935 0.369644 0.982544 Li\n0.171768 0.231449 0.625015 Fe\n0.828734 0.731272 0.874687 Fe\n0.329020 0.768664 0.125296 Fe\n0.671122 0.268712 0.374560 Fe\n0.865474 0.502156 0.162395 P\n0.134326 0.002144 0.337623 P\n0.634444 0.497866 0.662423 P\n0.365708 0.997838 0.837636 P\n0.711502 0.668460 0.097357 O\n0.288274 0.168480 0.402608 O\n0.788379 0.331528 0.597415 O\n0.211604 0.831506 0.902636 O\n0.724282 0.322929 0.122206 O\n0.275682 0.823011 0.377836 O\n0.775682 0.677041 0.622162 O\n0.224379 0.176952 0.877834 O\n0.157394 0.514210 0.102481 O\n0.842373 0.014171 0.397688 O\n0.342614 0.485840 0.602417 O\n0.657769 0.985830 0.897618 O\n0.142174 0.009003 0.169646 O\n0.857477 0.508980 0.330338 O\n0.357833 0.991116 0.669687 O\n0.642073 0.491104 0.830402 O\n",
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"formula_full": "Li4 Fe4 P4 O16",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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{
"id": "mp-1218580",
"created_at": "2022-09-04T14:39:21.833560Z",
"structure_string": "Sr2 Ca2 Ti4 Ge4 O20\n1.0\n9.065321 0.000000 0.000000\n0.000000 6.821327 0.000000\n0.000000 2.974760 6.670426\nSr Ca Ti Ge O\n2 2 4 4 20\ndirect\n0.077654 0.749258 0.492770 Sr\n0.577654 0.250742 0.507230 Sr\n0.924474 0.249959 0.004898 Ca\n0.424474 0.750041 0.995102 Ca\n0.246581 0.246491 0.766696 Ti\n0.746581 0.753509 0.233304 Ti\n0.752183 0.744323 0.740412 Ti\n0.252183 0.255677 0.259588 Ti\n0.066250 0.752308 0.995057 Ge\n0.566250 0.247692 0.004943 Ge\n0.935176 0.248076 0.504106 Ge\n0.435176 0.751924 0.495894 Ge\n0.315582 0.950232 0.328191 O\n0.815582 0.049768 0.671809 O\n0.692824 0.060208 0.171645 O\n0.192824 0.939792 0.828355 O\n0.181755 0.246646 0.000100 O\n0.681755 0.753354 0.999900 O\n0.806314 0.752565 0.500902 O\n0.306314 0.247435 0.499098 O\n0.040569 0.343403 0.655123 O\n0.540569 0.656597 0.344877 O\n0.956406 0.640205 0.860276 O\n0.456406 0.359795 0.139724 O\n0.192496 0.564537 0.162790 O\n0.692496 0.435463 0.837210 O\n0.815561 0.448649 0.337087 O\n0.315561 0.551351 0.662913 O\n0.455322 0.140050 0.866218 O\n0.955322 0.859950 0.133782 O\n0.540852 0.842527 0.651778 O\n0.040852 0.157473 0.348222 O\n",
"nsites": 32,
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"elements": [
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"formula_full": "Sr2 Ca2 Ti4 Ge4 O20",
"formula_reduced": "SrCaTi2(GeO5)2",
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"spacegroup": 4
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{
"id": "mp-1030450",
"created_at": "2022-09-04T14:39:17.821781Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.697794 -2.940666 0.000000\n1.697794 2.940666 0.000000\n0.000000 0.000000 38.679938\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.705957 Te\n0.333333 0.666667 0.045494 Te\n0.333333 0.666667 0.142367 Te\n0.000000 0.000000 0.609092 Te\n0.000000 0.000000 0.093902 Mo\n0.333333 0.666667 0.281792 Mo\n0.333333 0.666667 0.657543 Mo\n0.000000 0.000000 0.469648 W\n0.000000 0.000000 0.324460 Se\n0.000000 0.000000 0.239174 Se\n0.333333 0.666667 0.430679 S\n0.333333 0.666667 0.508639 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.176888377745743,
"density_atomic": 0.031069537354926034,
"volume": 386.2304051366061,
"volume_molar": 19.38278221270391,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -82.39568978000001,
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"updated_at": "2021-11-28T01:34:35.727000Z",
"spacegroup": 156
},
{
"id": "mp-558946",
"created_at": "2022-09-04T14:39:17.151549Z",
"structure_string": "Ba4 Sb4 Se8 F4\n1.0\n-6.314800 0.000000 0.000000\n-0.011811 -6.450520 0.000000\n0.970935 1.137412 14.195401\nBa Sb Se F\n4 4 8 4\ndirect\n0.269992 0.522633 0.607170 Ba\n0.229800 0.984357 0.393345 Ba\n0.730008 0.477367 0.392830 Ba\n0.770200 0.015643 0.606655 Ba\n0.736333 0.971121 0.127238 Sb\n0.232164 0.378969 0.127723 Sb\n0.263667 0.028879 0.872762 Sb\n0.767836 0.621031 0.872277 Sb\n0.345866 0.629784 0.884785 Se\n0.285436 0.039852 0.695782 Se\n0.216363 0.469576 0.303497 Se\n0.654134 0.370216 0.115215 Se\n0.783637 0.530424 0.696503 Se\n0.837994 0.025263 0.872614 Se\n0.162006 0.974737 0.127386 Se\n0.714564 0.960148 0.304218 Se\n0.999734 0.253089 0.501668 F\n0.500042 0.249086 0.501567 F\n0.499958 0.750914 0.498433 F\n0.000266 0.746911 0.498332 F\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Ba4 Sb4 Se8 F4",
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"spacegroup": 2
},
{
"id": "mp-31483",
"created_at": "2022-09-04T14:39:10.791852Z",
"structure_string": "Na20 Tl4 Sn12\n1.0\n13.783420 0.000000 0.000000\n0.000000 7.284450 0.000000\n0.000000 2.998157 11.111318\nNa Tl Sn\n20 4 12\ndirect\n0.892046 0.632532 0.025347 Na\n0.392046 0.367468 0.474653 Na\n0.107954 0.367468 0.974653 Na\n0.607954 0.632532 0.525347 Na\n0.813874 0.554036 0.370797 Na\n0.313874 0.445964 0.129203 Na\n0.186126 0.445964 0.629203 Na\n0.686126 0.554036 0.870797 Na\n0.053421 0.344718 0.336535 Na\n0.553421 0.655282 0.163465 Na\n0.946579 0.655282 0.663465 Na\n0.446579 0.344718 0.836535 Na\n0.812857 0.056893 0.465048 Na\n0.312857 0.943107 0.034952 Na\n0.187143 0.943107 0.534952 Na\n0.687143 0.056893 0.965048 Na\n0.588549 0.040014 0.654632 Na\n0.088549 0.959986 0.845368 Na\n0.411451 0.959986 0.345368 Na\n0.911451 0.040014 0.154632 Na\n0.522107 0.220690 0.111499 Tl\n0.022107 0.779310 0.388501 Tl\n0.477893 0.779310 0.888501 Tl\n0.977893 0.220690 0.611499 Tl\n0.735114 0.340471 0.168493 Sn\n0.235114 0.659529 0.331507 Sn\n0.264886 0.659529 0.831507 Sn\n0.764886 0.340471 0.668493 Sn\n0.593747 0.262407 0.369194 Sn\n0.093747 0.737593 0.130806 Sn\n0.406253 0.737593 0.630806 Sn\n0.906253 0.262407 0.869194 Sn\n0.171974 0.061995 0.222500 Sn\n0.671974 0.938005 0.277500 Sn\n0.828026 0.938005 0.777500 Sn\n0.328026 0.061995 0.722500 Sn\n",
"nsites": 36,
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"formula_full": "Na20 Tl4 Sn12",
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"spacegroup": 14
},
{
"id": "mp-1189240",
"created_at": "2022-09-04T14:39:38.133432Z",
"structure_string": "Mg2 Al2 O4 F10\n1.0\n-3.522196 3.542805 5.142406\n3.522196 -3.542805 5.142406\n3.522196 3.542805 -5.142406\nMg Al O F\n2 2 4 10\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.646189 0.885720 0.760469 O\n0.353811 0.114280 0.239531 O\n0.625251 0.385720 0.239531 O\n0.374749 0.614280 0.760469 O\n0.953792 0.179688 0.379520 F\n0.046208 0.425728 0.225897 F\n0.300168 0.679688 0.225897 F\n0.699832 0.925728 0.379520 F\n0.046208 0.820312 0.620480 F\n0.953792 0.574272 0.774103 F\n0.699832 0.320312 0.774103 F\n0.300168 0.074272 0.620480 F\n0.074955 0.250000 0.824955 F\n0.925045 0.750000 0.175045 F\n",
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"volume": 256.6770986489211,
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"formula_full": "Mg2 Al2 O4 F10",
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{
"id": "mp-1189295",
"created_at": "2022-09-04T14:39:43.304242Z",
"structure_string": "Ge2 N4 F12\n1.0\n2.630903 -4.556857 0.000000\n2.630903 4.556857 0.000000\n0.000000 0.000000 9.500656\nGe N F\n2 4 12\ndirect\n0.666667 0.333333 0.750483 Ge\n0.333333 0.666667 0.250483 Ge\n0.666667 0.333333 0.365171 N\n0.333333 0.666667 0.865171 N\n0.000000 0.000000 0.091472 N\n0.000000 0.000000 0.591472 N\n0.830093 0.169907 0.860400 F\n0.339813 0.169907 0.860400 F\n0.830093 0.660187 0.860400 F\n0.169907 0.830093 0.360400 F\n0.660187 0.830093 0.360400 F\n0.169907 0.339813 0.360400 F\n0.505011 0.494989 0.635088 F\n0.989979 0.494989 0.635088 F\n0.505011 0.010021 0.635088 F\n0.494989 0.505011 0.135088 F\n0.010021 0.505011 0.135088 F\n0.494989 0.989979 0.135088 F\n",
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"elements": [
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},
{
"id": "mp-1299471",
"created_at": "2022-09-04T14:39:29.606033Z",
"structure_string": "Li4 Fe2 Co6 O16\n1.0\n-2.915218 1.676031 4.764123\n-0.034260 3.411875 -4.806412\n-5.961828 -6.780261 -4.817035\nLi Fe Co O\n4 2 6 16\ndirect\n0.880136 0.446789 0.315034 Li\n0.872152 0.930713 0.816040 Li\n0.127848 0.069287 0.183960 Li\n0.119865 0.553212 0.684966 Li\n0.500113 0.761661 0.247498 Fe\n0.499885 0.238334 0.752501 Fe\n0.500000 0.000000 0.499999 Co\n0.500000 0.500001 0.500000 Co\n0.000000 0.000001 0.500000 Co\n0.500000 0.500000 0.999999 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.273452 0.129597 0.393140 O\n0.272199 0.646439 0.894981 O\n0.727804 0.353563 0.105019 O\n0.726548 0.870405 0.606859 O\n0.748897 0.102181 0.397048 O\n0.739475 0.590543 0.883625 O\n0.750459 0.661428 0.386993 O\n0.729437 0.125501 0.887649 O\n0.293394 0.667849 0.384531 O\n0.285789 0.126430 0.885404 O\n0.714210 0.873568 0.114596 O\n0.706606 0.332151 0.615469 O\n0.270561 0.874498 0.112352 O\n0.249543 0.338574 0.613008 O\n0.260525 0.409456 0.116375 O\n0.251103 0.897820 0.602952 O\n",
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{
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}