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{
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{
"id": "mp-1219456",
"created_at": "2022-09-04T14:44:12.067352Z",
"structure_string": "Sb1 Te1\n1.0\n1.919493 -3.028823 0.000000\n1.919493 3.028823 0.000000\n0.000000 0.000000 4.986726\nSb Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Te\n",
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"volume": 57.98370058428317,
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"formula_full": "Sb1 Te1",
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{
"id": "mp-720643",
"created_at": "2022-09-04T14:44:12.073414Z",
"structure_string": "K8 Zr4 Si12 H8 O40\n1.0\n7.291705 0.000000 0.000000\n0.000000 10.444312 0.000000\n0.000000 0.000000 13.508545\nK Zr Si H O\n8 4 12 8 40\ndirect\n0.778252 0.929344 0.077644 K\n0.278252 0.570656 0.922356 K\n0.221748 0.429344 0.422356 K\n0.721748 0.070656 0.577644 K\n0.859204 0.781520 0.368542 K\n0.359204 0.718480 0.631458 K\n0.140796 0.281520 0.131458 K\n0.640796 0.218480 0.868542 K\n0.239867 0.947620 0.207146 Zr\n0.739867 0.552380 0.792854 Zr\n0.760133 0.447620 0.292854 Zr\n0.260133 0.052380 0.707146 Zr\n0.270371 0.968698 0.948427 Si\n0.770371 0.531302 0.051573 Si\n0.729629 0.468698 0.551573 Si\n0.229629 0.031302 0.448427 Si\n0.994946 0.826876 0.825915 Si\n0.494946 0.673124 0.174085 Si\n0.005054 0.326876 0.674085 Si\n0.505054 0.173124 0.325915 Si\n0.582806 0.863572 0.832609 Si\n0.082806 0.636428 0.167391 Si\n0.417194 0.363572 0.667391 Si\n0.917194 0.136428 0.332609 Si\n0.829167 0.728917 0.591499 H\n0.329167 0.771083 0.408501 H\n0.170833 0.228917 0.908501 H\n0.670833 0.271083 0.091499 H\n0.959283 0.842885 0.619737 H\n0.459283 0.657115 0.380263 H\n0.040717 0.342885 0.880263 H\n0.540717 0.157115 0.119737 H\n0.253732 0.918613 0.365499 O\n0.753732 0.581387 0.634501 O\n0.746268 0.418613 0.134501 O\n0.246268 0.081387 0.865499 O\n0.088475 0.888956 0.727597 O\n0.588475 0.611044 0.272403 O\n0.911525 0.388956 0.772403 O\n0.411525 0.111044 0.227597 O\n0.500407 0.943471 0.739376 O\n0.000407 0.556529 0.260624 O\n0.499593 0.443471 0.760624 O\n0.999593 0.056529 0.239376 O\n0.227874 0.013265 0.060516 O\n0.727874 0.486735 0.939484 O\n0.772126 0.513265 0.439484 O\n0.272126 0.986735 0.560516 O\n0.130676 0.847407 0.922402 O\n0.630676 0.652593 0.077598 O\n0.869324 0.347407 0.577598 O\n0.369324 0.152593 0.422402 O\n0.062029 0.790002 0.184821 O\n0.562029 0.709998 0.815179 O\n0.937971 0.290002 0.315179 O\n0.437971 0.209998 0.684821 O\n0.800342 0.901848 0.853038 O\n0.300342 0.598152 0.146962 O\n0.199658 0.401848 0.646962 O\n0.699658 0.098152 0.353038 O\n0.482237 0.910706 0.937176 O\n0.982237 0.589294 0.062824 O\n0.517763 0.410706 0.562824 O\n0.017763 0.089294 0.437176 O\n0.461166 0.825699 0.186502 O\n0.961166 0.674301 0.813498 O\n0.538834 0.325699 0.313498 O\n0.038834 0.174301 0.686502 O\n0.874165 0.813613 0.566928 O\n0.374165 0.686387 0.433072 O\n0.125835 0.313613 0.933072 O\n0.625835 0.186387 0.066928 O\n",
"nsites": 72,
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"elements": [
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"H",
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],
"chemical_system": "H-K-O-Si-Zr",
"density": 2.683848580519303,
"density_atomic": 0.06998661609463434,
"volume": 1028.7681276466233,
"volume_molar": 8.604703436235575,
"formula_full": "K8 Zr4 Si12 H8 O40",
"formula_reduced": "K2ZrSi3(HO5)2",
"formula_anonymous": "AB2C2D3E10",
"energy": -542.39236434,
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"updated_at": "2021-11-28T01:36:34.565000Z",
"spacegroup": 19
},
{
"id": "mp-989543",
"created_at": "2022-09-04T14:44:12.090467Z",
"structure_string": "Cs2 Br1 Cl6 F1\n1.0\n0.000000 5.226274 5.226274\n5.226274 0.000000 5.226274\n5.226274 5.226274 0.000000\nCs Br Cl F\n2 1 6 1\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Br\n0.237139 0.762861 0.762861 Cl\n0.237139 0.762861 0.237139 Cl\n0.762861 0.237139 0.762861 Cl\n0.762861 0.762861 0.237139 Cl\n0.237139 0.237139 0.762861 Cl\n0.762861 0.237139 0.237139 Cl\n0.500000 0.500000 0.500000 F\n",
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"elements": [
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"Br",
"Cl",
"F"
],
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"density": 3.358481061618281,
"density_atomic": 0.035026236808890124,
"volume": 285.5002681150682,
"volume_molar": 17.193228016066804,
"formula_full": "Cs2 Br1 Cl6 F1",
"formula_reduced": "Cs2BrCl6F",
"formula_anonymous": "ABC2D6",
"energy": -28.46951419,
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"updated_at": "2021-11-28T01:36:26.408000Z",
"spacegroup": 225
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{
"id": "mp-766660",
"created_at": "2022-09-04T14:44:12.105304Z",
"structure_string": "Li11 Fe12 B12 O36\n1.0\n8.781327 0.000000 0.000000\n-2.686065 8.372100 0.000000\n-1.642692 -2.247289 9.958470\nLi Fe B O\n11 12 12 36\ndirect\n0.969697 0.983855 0.269584 Li\n0.312934 0.597849 0.293456 Li\n0.562967 0.846308 0.548384 Li\n0.059879 0.344795 0.044100 Li\n0.340329 0.042491 0.059957 Li\n0.842484 0.543854 0.557389 Li\n0.590090 0.292327 0.307403 Li\n0.473974 0.486511 0.772225 Li\n0.221736 0.235725 0.521764 Li\n0.814107 0.098804 0.795120 Li\n0.092174 0.794852 0.807439 Li\n0.688759 0.678306 0.313551 Fe\n0.439493 0.432946 0.066415 Fe\n0.939142 0.930104 0.566299 Fe\n0.716949 0.097015 0.090850 Fe\n0.978720 0.344477 0.339616 Fe\n0.077753 0.726741 0.091929 Fe\n0.333792 0.977018 0.344511 Fe\n0.229126 0.597898 0.590065 Fe\n0.481809 0.841589 0.841695 Fe\n0.836697 0.482743 0.845695 Fe\n0.587733 0.226618 0.594017 Fe\n0.188014 0.181341 0.815596 Fe\n0.789029 0.446205 0.124449 B\n0.458127 0.792245 0.129501 B\n0.293910 0.960131 0.626787 B\n0.040731 0.707405 0.374776 B\n0.499449 0.499986 0.499329 B\n0.249488 0.250738 0.249763 B\n0.748875 0.750957 0.744326 B\n0.998571 0.008033 0.000082 B\n0.957932 0.293220 0.624880 B\n0.706621 0.036518 0.372035 B\n0.544393 0.207618 0.880874 B\n0.208888 0.542121 0.875167 B\n0.884807 0.988940 0.080824 O\n0.838054 0.559580 0.050492 O\n0.503031 0.917316 0.057715 O\n0.802621 0.939147 0.379552 O\n0.540106 0.684009 0.138285 O\n0.867177 0.325479 0.129264 O\n0.666391 0.442336 0.194634 O\n0.913860 0.695571 0.442182 O\n0.327970 0.781972 0.191573 O\n0.079134 0.825825 0.299489 O\n0.988276 0.411423 0.548137 O\n0.733703 0.149510 0.288508 O\n0.262238 0.372461 0.177689 O\n0.517275 0.626280 0.431562 O\n0.771326 0.881083 0.679066 O\n0.603543 0.408057 0.493506 O\n0.354575 0.160283 0.244981 O\n0.854901 0.660848 0.741749 O\n0.129132 0.600409 0.382888 O\n0.384066 0.855466 0.638486 O\n0.166907 0.949130 0.693701 O\n0.585702 0.026463 0.444146 O\n0.834952 0.277871 0.696156 O\n0.132934 0.217237 0.327671 O\n0.378332 0.463074 0.572803 O\n0.620468 0.709057 0.806673 O\n0.331513 0.075683 0.548618 O\n0.580229 0.317556 0.799038 O\n0.241376 0.663577 0.801293 O\n0.100697 0.913106 0.995923 O\n0.050857 0.191329 0.628598 O\n0.301647 0.439636 0.877822 O\n0.639441 0.105396 0.899009 O\n0.417386 0.196531 0.947046 O\n0.085935 0.525413 0.945636 O\n0.015761 0.127157 0.924125 O\n",
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"elements": [
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"B",
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],
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"density": 3.293735891757138,
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"volume": 732.1282690898336,
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"formula_full": "Li11 Fe12 B12 O36",
"formula_reduced": "Li11Fe12(BO3)12",
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"energy": -545.33551773,
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"spacegroup": 1
},
{
"id": "mp-1100429",
"created_at": "2022-09-04T14:44:12.699440Z",
"structure_string": "K1 Sr1 Sb1\n1.0\n4.817306 0.000000 2.781274\n1.605769 4.541801 2.781274\n0.000000 0.000000 5.562547\nK Sr Sb\n1 1 1\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Sb\n",
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"formula_full": "K1 Sr1 Sb1",
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{
"id": "mp-530628",
"created_at": "2022-09-04T14:44:12.059459Z",
"structure_string": "Li10 Mn21 O48\n1.0\n2.927369 5.085503 0.000000\n-2.927369 5.085503 0.000000\n0.000000 0.374630 28.700640\nLi Mn O\n10 21 48\ndirect\n0.493640 0.493640 0.439795 Li\n0.831950 0.831950 0.601494 Li\n0.160881 0.160881 0.771650 Li\n0.506360 0.506360 0.560205 Li\n0.499671 0.499671 0.933815 Li\n0.828122 0.828122 0.106245 Li\n0.171878 0.171878 0.893755 Li\n0.500329 0.500329 0.066185 Li\n0.839119 0.839119 0.228350 Li\n0.168050 0.168050 0.398506 Li\n0.500000 0.000000 0.500000 Mn\n0.334396 0.334396 0.666750 Mn\n0.000000 0.500000 0.500000 Mn\n0.166160 0.166160 0.580812 Mn\n0.831853 0.334241 0.666768 Mn\n0.334241 0.831853 0.666768 Mn\n0.500051 0.500051 0.751987 Mn\n0.168532 0.666206 0.833294 Mn\n0.000000 0.000000 0.000000 Mn\n0.666206 0.168532 0.833294 Mn\n0.832650 0.832650 0.913834 Mn\n0.500000 0.000000 0.000000 Mn\n0.167350 0.167350 0.086166 Mn\n0.000000 0.500000 0.000000 Mn\n0.831468 0.333794 0.166706 Mn\n0.665604 0.665604 0.333250 Mn\n0.499949 0.499949 0.248013 Mn\n0.333794 0.831468 0.166706 Mn\n0.168147 0.665759 0.333232 Mn\n0.833840 0.833840 0.419188 Mn\n0.665759 0.168147 0.333232 Mn\n0.126096 0.656917 0.455175 O\n0.818391 0.818391 0.534118 O\n0.656917 0.126096 0.455175 O\n0.680796 0.680796 0.460759 O\n0.319204 0.319204 0.539241 O\n0.465485 0.019440 0.628378 O\n0.343083 0.873904 0.544825 O\n0.165446 0.165446 0.701064 O\n0.019440 0.465485 0.628378 O\n0.181609 0.181609 0.465882 O\n0.019537 0.019537 0.627304 O\n0.873904 0.343083 0.544825 O\n0.645055 0.645055 0.704773 O\n0.793153 0.320305 0.788271 O\n0.646658 0.205177 0.703817 O\n0.485912 0.485912 0.867160 O\n0.501681 0.501681 0.631452 O\n0.320305 0.793153 0.788271 O\n0.347640 0.347640 0.794207 O\n0.205177 0.646658 0.703817 O\n0.985793 0.985793 0.872825 O\n0.133054 0.686158 0.961963 O\n0.008647 0.540961 0.878091 O\n0.846254 0.846254 0.800560 O\n0.836070 0.836070 0.035661 O\n0.686158 0.133054 0.961963 O\n0.685889 0.685889 0.960793 O\n0.540961 0.008647 0.878091 O\n0.314111 0.314111 0.039207 O\n0.459039 0.991353 0.121909 O\n0.313842 0.866946 0.038037 O\n0.153746 0.153746 0.199440 O\n0.991353 0.459039 0.121909 O\n0.163930 0.163930 0.964339 O\n0.014207 0.014207 0.127175 O\n0.866946 0.313842 0.038037 O\n0.652360 0.652360 0.205793 O\n0.794823 0.353342 0.296183 O\n0.679695 0.206847 0.211729 O\n0.498319 0.498319 0.368548 O\n0.514088 0.514088 0.132840 O\n0.353342 0.794823 0.296183 O\n0.354945 0.354945 0.295227 O\n0.206847 0.679695 0.211729 O\n0.980463 0.980463 0.372696 O\n0.980560 0.534515 0.371622 O\n0.834554 0.834554 0.298936 O\n0.534515 0.980560 0.371622 O\n",
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"volume": 854.5411114783462,
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"formula_full": "Li10 Mn21 O48",
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"energy": -598.83747943,
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{
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"structure_string": "Tb4 Co1 Sn8\n1.0\n0.000000 0.000000 4.432161\n4.447981 0.000000 0.000000\n0.000000 16.741948 0.000000\nTb Co Sn\n4 1 8\ndirect\n0.250000 0.000000 0.098796 Tb\n0.250000 0.500000 0.603516 Tb\n0.750000 0.500000 0.396995 Tb\n0.750000 0.000000 0.899549 Tb\n0.250000 0.000000 0.307615 Co\n0.250000 0.000000 0.454217 Sn\n0.250000 0.500000 0.937364 Sn\n0.750000 0.500000 0.061866 Sn\n0.750000 0.000000 0.572181 Sn\n0.250000 0.500000 0.237997 Sn\n0.250000 0.000000 0.748489 Sn\n0.750000 0.000000 0.239282 Sn\n0.750000 0.500000 0.753133 Sn\n",
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{
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"structure_string": "Ca1 Al2 Zn2\n1.0\n-2.074107 2.074107 5.672096\n2.074107 -2.074107 5.672096\n2.074107 2.074107 -5.672096\nCa Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.390611 0.390611 0.000000 Zn\n0.609389 0.609389 0.000000 Zn\n",
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{
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"structure_string": "Li4 Cr4 P16 O48\n1.0\n12.976762 0.000000 0.000000\n0.000000 7.646575 0.000000\n0.000000 6.374774 9.354551\nLi Cr P O\n4 4 16 48\ndirect\n0.214977 0.679347 0.918489 Li\n0.714977 0.320653 0.581511 Li\n0.285023 0.679347 0.418489 Li\n0.785023 0.320653 0.081511 Li\n0.291019 0.096301 0.500878 Cr\n0.791019 0.903699 0.999122 Cr\n0.208981 0.096301 0.000878 Cr\n0.708981 0.903699 0.499122 Cr\n0.892951 0.645910 0.765175 P\n0.362928 0.185344 0.210709 P\n0.584557 0.067813 0.222062 P\n0.611507 0.478188 0.740711 P\n0.111507 0.521812 0.759289 P\n0.084557 0.932187 0.277938 P\n0.862928 0.814656 0.289291 P\n0.392951 0.354090 0.734825 P\n0.607049 0.645910 0.265175 P\n0.137072 0.185344 0.710709 P\n0.915443 0.067813 0.722062 P\n0.888493 0.478188 0.240711 P\n0.388493 0.521812 0.259289 P\n0.415443 0.932187 0.777938 P\n0.637072 0.814656 0.789291 P\n0.107049 0.354090 0.234825 P\n0.638784 0.575080 0.832785 O\n0.603986 0.077417 0.351015 O\n0.059764 0.174221 0.218097 O\n0.175527 0.709073 0.720965 O\n0.822153 0.750015 0.637517 O\n0.355795 0.026995 0.371707 O\n0.857067 0.463750 0.905078 O\n0.616514 0.661435 0.582558 O\n0.993625 0.582625 0.712380 O\n0.472490 0.170021 0.154878 O\n0.280682 0.169543 0.124430 O\n0.159158 0.827790 0.397412 O\n0.659158 0.172210 0.102588 O\n0.493625 0.417375 0.787620 O\n0.780682 0.830457 0.375570 O\n0.116514 0.338565 0.917442 O\n0.972490 0.829979 0.345122 O\n0.357067 0.536250 0.594922 O\n0.855795 0.973005 0.128293 O\n0.322153 0.249985 0.862483 O\n0.675527 0.290927 0.779035 O\n0.559764 0.825779 0.281903 O\n0.138784 0.424920 0.667215 O\n0.103986 0.922583 0.148985 O\n0.896014 0.077417 0.851015 O\n0.861216 0.575080 0.332785 O\n0.440236 0.174221 0.718097 O\n0.324473 0.709073 0.220965 O\n0.677847 0.750015 0.137517 O\n0.144205 0.026995 0.871707 O\n0.642933 0.463750 0.405078 O\n0.027510 0.170021 0.654878 O\n0.883486 0.661435 0.082558 O\n0.219318 0.169543 0.624430 O\n0.506375 0.582625 0.212380 O\n0.340842 0.827790 0.897412 O\n0.840842 0.172210 0.602588 O\n0.719318 0.830457 0.875570 O\n0.527510 0.829979 0.845122 O\n0.006375 0.417375 0.287620 O\n0.383486 0.338565 0.417442 O\n0.142933 0.536250 0.094922 O\n0.644205 0.973005 0.628293 O\n0.177847 0.249985 0.362483 O\n0.824473 0.290927 0.279035 O\n0.940236 0.825779 0.781903 O\n0.396014 0.922583 0.648985 O\n0.361216 0.424920 0.167215 O\n",
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"formula_full": "Li4 Cr4 P16 O48",
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"updated_at": "2021-11-28T01:36:27.946000Z",
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},
{
"id": "mp-542131",
"created_at": "2022-09-04T14:44:12.088692Z",
"structure_string": "U4 Te16 Br20\n1.0\n9.104067 0.000000 0.000000\n2.404135 12.310190 0.000000\n3.168439 1.705238 13.629194\nU Te Br\n4 16 20\ndirect\n0.415088 0.718892 0.237730 U\n0.584912 0.281108 0.762270 U\n0.868478 0.804517 0.304941 U\n0.131522 0.195483 0.695059 U\n0.262656 0.326488 0.118635 Te\n0.737344 0.673512 0.881365 Te\n0.119530 0.391994 0.303807 Te\n0.880470 0.608006 0.696193 Te\n0.959973 0.223433 0.375675 Te\n0.040027 0.776567 0.624325 Te\n0.724371 0.356688 0.295463 Te\n0.275629 0.643312 0.704537 Te\n0.828168 0.326072 0.093423 Te\n0.171832 0.673928 0.906577 Te\n0.075612 0.173502 0.113754 Te\n0.924388 0.826498 0.886246 Te\n0.496612 0.208075 0.358055 Te\n0.503388 0.791925 0.641945 Te\n0.499669 0.153899 0.183946 Te\n0.500331 0.846101 0.816054 Te\n0.497486 0.519095 0.143166 Br\n0.502514 0.480905 0.856834 Br\n0.372827 0.583001 0.407595 Br\n0.627173 0.416999 0.592405 Br\n0.448825 0.864094 0.070345 Br\n0.551175 0.135906 0.929655 Br\n0.852742 0.975455 0.153786 Br\n0.147258 0.024545 0.846214 Br\n0.877602 0.621358 0.436159 Br\n0.122398 0.378642 0.563841 Br\n0.791679 0.926101 0.466584 Br\n0.208321 0.073899 0.533416 Br\n0.530713 0.853157 0.347727 Br\n0.469287 0.146843 0.652273 Br\n0.154898 0.876002 0.318806 Br\n0.845102 0.123998 0.681194 Br\n0.752331 0.675049 0.189142 Br\n0.247669 0.324951 0.810858 Br\n0.134319 0.680200 0.180171 Br\n0.865681 0.319800 0.819829 Br\n",
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],
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"volume": 1527.4618589450085,
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"formula_full": "U4 Te16 Br20",
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},
{
"id": "mp-569867",
"created_at": "2022-09-04T14:44:12.090883Z",
"structure_string": "Sr4 P12\n1.0\n3.724686 5.752166 0.000000\n-3.724686 5.752166 0.000000\n0.000000 2.007149 8.397616\nSr P\n4 12\ndirect\n0.958481 0.958481 0.741688 Sr\n0.292930 0.292930 0.774988 Sr\n0.707070 0.707070 0.225012 Sr\n0.041519 0.041519 0.258312 Sr\n0.638855 0.164833 0.024505 P\n0.904519 0.397003 0.512470 P\n0.673576 0.673576 0.837202 P\n0.602997 0.095481 0.487530 P\n0.582672 0.582672 0.632304 P\n0.326424 0.326424 0.162798 P\n0.397003 0.904519 0.512470 P\n0.417328 0.417328 0.367696 P\n0.361145 0.835167 0.975495 P\n0.095481 0.602997 0.487530 P\n0.164833 0.638855 0.024505 P\n0.835167 0.361145 0.975495 P\n",
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],
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"formula_full": "Sr4 P12",
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},
{
"id": "mp-765645",
"created_at": "2022-09-04T14:44:12.191289Z",
"structure_string": "Li5 Co5 Ni2 O12\n1.0\n4.350633 2.524205 0.000000\n-4.350633 2.524205 0.000000\n0.000000 1.563654 9.440242\nLi Co Ni O\n5 5 2 12\ndirect\n0.173543 0.331892 0.749133 Li\n0.323740 0.154380 0.252309 Li\n0.668108 0.826457 0.250867 Li\n0.845620 0.676260 0.747691 Li\n0.914663 0.085337 0.500000 Li\n0.088706 0.911294 0.000000 Co\n0.422839 0.577161 0.000000 Co\n0.524229 0.006602 0.742668 Co\n0.993398 0.475771 0.257332 Co\n0.576682 0.423318 0.500000 Co\n0.244790 0.755210 0.500000 Ni\n0.754213 0.245787 0.000000 Ni\n0.151333 0.639573 0.885855 O\n0.291883 0.483041 0.384163 O\n0.069637 0.215267 0.112590 O\n0.360427 0.848667 0.114145 O\n0.516959 0.708117 0.615837 O\n0.235976 0.053657 0.610728 O\n0.784733 0.930363 0.887410 O\n0.439985 0.271869 0.887297 O\n0.624285 0.160143 0.376331 O\n0.946343 0.764024 0.389272 O\n0.728131 0.560015 0.112703 O\n0.839857 0.375715 0.623669 O\n",
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}
]
}