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{
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"results": [
{
"id": "mp-1173474",
"created_at": "2022-09-04T14:44:27.792284Z",
"structure_string": "P12 Pb18 O48\n1.0\n9.943635 -0.002390 0.000000\n-9.947796 17.222841 0.000000\n0.000000 0.000000 7.389073\nP Pb O\n12 18 48\ndirect\n0.018096 0.812070 0.748621 P\n0.605752 0.990877 0.748346 P\n0.375883 0.697083 0.748604 P\n0.018096 0.312070 0.751379 P\n0.629292 0.803996 0.254511 P\n0.392051 0.510581 0.245726 P\n0.605752 0.490877 0.751654 P\n0.375883 0.197083 0.751396 P\n0.979026 0.685407 0.253668 P\n0.629292 0.303996 0.245489 P\n0.392051 0.010581 0.254274 P\n0.979026 0.185408 0.246332 P\n0.008803 0.872395 0.242116 Pb\n0.333372 0.833204 0.483959 Pb\n0.255446 0.632088 0.237778 Pb\n0.008803 0.372395 0.257884 Pb\n0.736006 0.995573 0.237612 Pb\n0.253949 0.495994 0.740902 Pb\n0.738006 0.872957 0.756467 Pb\n0.669813 0.668141 0.502803 Pb\n0.333372 0.333204 0.016041 Pb\n0.663466 0.665313 0.995988 Pb\n0.255446 0.132088 0.262222 Pb\n0.736006 0.495573 0.262388 Pb\n0.253949 0.995994 0.759098 Pb\n0.007810 0.631048 0.758522 Pb\n0.738006 0.372957 0.743533 Pb\n0.663466 0.165313 0.504012 Pb\n0.669813 0.168141 0.997197 Pb\n0.007810 0.131048 0.741478 Pb\n0.078231 0.866593 0.579824 O\n0.067532 0.866820 0.915835 O\n0.094072 0.760075 0.745981 O\n0.309802 0.921344 0.263089 O\n0.157505 0.733597 0.262204 O\n0.425669 0.952882 0.746332 O\n0.266812 0.672301 0.580212 O\n0.266466 0.667383 0.916061 O\n0.532584 0.844835 0.262397 O\n0.479904 0.787122 0.746392 O\n0.655139 0.960873 0.580180 O\n0.665265 0.966042 0.915906 O\n0.078231 0.366593 0.920176 O\n0.067532 0.366820 0.584165 O\n0.353721 0.546180 0.078036 O\n0.344580 0.539362 0.417430 O\n0.521327 0.712444 0.251182 O\n0.480279 0.658454 0.746516 O\n0.094072 0.260075 0.754019 O\n0.309802 0.421344 0.236911 O\n0.733846 0.827377 0.081748 O\n0.739341 0.823603 0.421134 O\n0.157505 0.233597 0.237796 O\n0.425669 0.452882 0.753668 O\n0.575076 0.548048 0.247929 O\n0.836419 0.759861 0.747026 O\n0.266466 0.167383 0.583939 O\n0.266812 0.172301 0.919788 O\n0.683124 0.581724 0.754923 O\n0.903968 0.739392 0.250277 O\n0.532584 0.344835 0.237603 O\n0.479904 0.287122 0.753608 O\n0.665265 0.466042 0.584094 O\n0.655139 0.460873 0.919820 O\n0.921117 0.632843 0.081879 O\n0.908119 0.630785 0.421415 O\n0.344580 0.039362 0.082570 O\n0.353721 0.046180 0.421964 O\n0.521327 0.212444 0.248818 O\n0.480279 0.158454 0.753484 O\n0.739341 0.323603 0.078866 O\n0.733846 0.327377 0.418252 O\n0.575076 0.048048 0.252071 O\n0.836419 0.259861 0.752974 O\n0.683124 0.081724 0.745077 O\n0.903968 0.239392 0.249723 O\n0.908119 0.130785 0.078585 O\n0.921117 0.132843 0.418121 O\n",
"nsites": 78,
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"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 6.3904598205592364,
"density_atomic": 0.06164742984742824,
"volume": 1265.259560585784,
"volume_molar": 9.768680989465818,
"formula_full": "P12 Pb18 O48",
"formula_reduced": "P2Pb3O8",
"formula_anonymous": "A2B3C8",
"energy": -550.43858926,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.359000Z",
"spacegroup": 7
},
{
"id": "mp-759402",
"created_at": "2022-09-04T14:44:28.752689Z",
"structure_string": "Li8 Cr2 P12 H16 O44\n1.0\n15.380470 0.000000 0.000000\n0.000000 7.485449 0.000000\n0.000000 0.592905 8.137089\nLi Cr P H O\n8 2 12 16 44\ndirect\n0.275725 0.467367 0.657509 Li\n0.386779 0.359427 0.110362 Li\n0.886779 0.140573 0.889638 Li\n0.775725 0.032633 0.342491 Li\n0.224275 0.967367 0.657509 Li\n0.113221 0.859427 0.110362 Li\n0.613221 0.640573 0.889638 Li\n0.724275 0.532633 0.342491 Li\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 Cr\n0.063296 0.436262 0.191721 P\n0.677746 0.260120 0.027435 P\n0.683352 0.336018 0.681498 P\n0.183352 0.163982 0.318502 P\n0.177746 0.239880 0.972565 P\n0.563296 0.063738 0.808279 P\n0.436704 0.936262 0.191721 P\n0.822254 0.760120 0.027435 P\n0.816648 0.836018 0.681498 P\n0.316648 0.663982 0.318502 P\n0.322254 0.739880 0.972565 P\n0.936704 0.563738 0.808279 P\n0.579108 0.371077 0.248221 H\n0.355360 0.267843 0.509874 H\n0.414409 0.250199 0.676192 H\n0.508710 0.229224 0.309523 H\n0.008710 0.270776 0.690477 H\n0.914409 0.249801 0.323808 H\n0.855360 0.232157 0.490126 H\n0.079108 0.128923 0.751779 H\n0.920892 0.871077 0.248221 H\n0.144640 0.767843 0.509874 H\n0.085591 0.750199 0.676192 H\n0.991290 0.729224 0.309523 H\n0.491290 0.770776 0.690477 H\n0.585591 0.749801 0.323808 H\n0.644640 0.732157 0.490126 H\n0.420892 0.628923 0.751779 H\n0.112708 0.396211 0.023386 O\n0.626720 0.427328 0.058955 O\n0.619139 0.484204 0.705735 O\n0.977666 0.342639 0.202110 O\n0.131127 0.350545 0.330182 O\n0.934711 0.364423 0.795195 O\n0.551356 0.317620 0.351052 O\n0.387395 0.337334 0.588741 O\n0.746464 0.355959 0.541723 O\n0.735276 0.295188 0.856987 O\n0.735772 0.183806 0.160061 O\n0.235772 0.316194 0.839939 O\n0.235276 0.204812 0.143013 O\n0.246464 0.144041 0.458277 O\n0.887395 0.162666 0.411259 O\n0.051356 0.182380 0.648948 O\n0.434711 0.135577 0.204805 O\n0.631127 0.149455 0.669818 O\n0.477666 0.157361 0.797890 O\n0.119139 0.015796 0.294265 O\n0.126720 0.072672 0.941045 O\n0.612708 0.103789 0.976614 O\n0.387292 0.896211 0.023386 O\n0.873280 0.927328 0.058955 O\n0.880861 0.984204 0.705735 O\n0.522334 0.842639 0.202110 O\n0.368873 0.850545 0.330182 O\n0.565289 0.864423 0.795195 O\n0.948644 0.817620 0.351052 O\n0.112605 0.837334 0.588741 O\n0.753536 0.855959 0.541723 O\n0.764724 0.795188 0.856987 O\n0.764228 0.683806 0.160061 O\n0.264228 0.816194 0.839939 O\n0.264724 0.704812 0.143013 O\n0.253536 0.644041 0.458277 O\n0.612605 0.662666 0.411259 O\n0.448644 0.682380 0.648948 O\n0.065289 0.635577 0.204805 O\n0.868873 0.649455 0.669818 O\n0.022334 0.657361 0.797890 O\n0.380861 0.515796 0.294265 O\n0.373280 0.572672 0.941045 O\n0.887292 0.603789 0.976614 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.217972157372922,
"density_atomic": 0.08753007962297665,
"volume": 936.8208089516577,
"volume_molar": 6.880081437077988,
"formula_full": "Li8 Cr2 P12 H16 O44",
"formula_reduced": "Li4CrP6(H4O11)2",
"formula_anonymous": "AB4C6D8E22",
"energy": -551.69574892,
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"updated_at": "2021-11-28T01:36:37.697000Z",
"spacegroup": 14
},
{
"id": "mp-1211749",
"created_at": "2022-09-04T14:46:21.692778Z",
"structure_string": "Li4 Mg12 W12 O48\n1.0\n5.238080 0.000000 0.000000\n0.000000 10.722910 0.000000\n0.000000 0.000000 17.328785\nLi Mg W O\n4 12 12 48\ndirect\n0.277439 0.250000 0.695137 Li\n0.722561 0.750000 0.304863 Li\n0.222561 0.750000 0.195137 Li\n0.777439 0.250000 0.804863 Li\n0.102158 0.250000 0.251031 Mg\n0.897842 0.750000 0.748969 Mg\n0.397842 0.750000 0.751031 Mg\n0.602158 0.250000 0.248969 Mg\n0.242051 0.070389 0.527619 Mg\n0.757949 0.929611 0.472381 Mg\n0.257949 0.929611 0.027619 Mg\n0.757949 0.570389 0.472381 Mg\n0.742051 0.070389 0.972381 Mg\n0.242051 0.429611 0.527619 Mg\n0.742051 0.429611 0.972381 Mg\n0.257949 0.570389 0.027619 Mg\n0.282693 0.250000 0.054941 W\n0.717307 0.750000 0.945059 W\n0.217307 0.750000 0.554941 W\n0.782693 0.250000 0.445059 W\n0.277948 0.536094 0.331241 W\n0.722052 0.463906 0.668759 W\n0.222052 0.463906 0.831241 W\n0.722052 0.036094 0.668759 W\n0.777948 0.536094 0.168759 W\n0.277948 0.963906 0.331241 W\n0.777948 0.963906 0.168759 W\n0.222052 0.036094 0.831241 W\n0.354642 0.122823 0.293370 O\n0.645358 0.877177 0.706630 O\n0.145358 0.877177 0.793370 O\n0.645358 0.622823 0.706630 O\n0.854642 0.122823 0.206630 O\n0.354642 0.377177 0.293370 O\n0.854642 0.377177 0.206630 O\n0.145358 0.622823 0.793370 O\n0.016462 0.612567 0.275167 O\n0.983538 0.387433 0.724833 O\n0.483538 0.387433 0.775167 O\n0.983538 0.112567 0.724833 O\n0.516462 0.612567 0.224833 O\n0.016462 0.887433 0.275167 O\n0.516462 0.887433 0.224833 O\n0.483538 0.112567 0.775167 O\n0.069170 0.250000 0.506722 O\n0.930830 0.750000 0.493278 O\n0.430830 0.750000 0.006722 O\n0.569170 0.250000 0.993278 O\n0.085255 0.115194 0.034432 O\n0.914745 0.884806 0.965568 O\n0.414745 0.884806 0.534432 O\n0.914745 0.615194 0.965568 O\n0.585255 0.115194 0.465568 O\n0.085255 0.384806 0.034432 O\n0.585255 0.384806 0.465568 O\n0.414745 0.615194 0.534432 O\n0.353307 0.250000 0.157317 O\n0.646693 0.750000 0.842683 O\n0.146693 0.750000 0.657317 O\n0.853307 0.250000 0.342683 O\n0.084363 0.006030 0.421872 O\n0.915637 0.993970 0.578128 O\n0.415637 0.993970 0.921872 O\n0.915637 0.506030 0.578128 O\n0.584363 0.006030 0.078128 O\n0.084363 0.493970 0.421872 O\n0.584363 0.493970 0.078128 O\n0.415637 0.506030 0.921872 O\n0.046481 0.616442 0.121270 O\n0.953519 0.383558 0.878730 O\n0.453519 0.383558 0.621270 O\n0.953519 0.116442 0.878730 O\n0.546481 0.616442 0.378730 O\n0.046481 0.883558 0.121270 O\n0.546481 0.883558 0.378730 O\n0.453519 0.116442 0.621270 O\n",
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"elements": [
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"density_atomic": 0.07808375515482784,
"volume": 973.3138454894225,
"volume_molar": 7.712411817360781,
"formula_full": "Li4 Mg12 W12 O48",
"formula_reduced": "LiMg3(WO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -603.71237079,
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"spacegroup": 62
},
{
"id": "mp-720279",
"created_at": "2022-09-04T14:41:05.724664Z",
"structure_string": "Na8 H40 Ru2 S8 N4 O36\n1.0\n6.588526 0.000000 0.000000\n0.000000 9.772265 0.000000\n0.000000 3.668046 16.001699\nNa H Ru S N O\n8 40 2 8 4 36\ndirect\n0.098753 0.966369 0.730820 Na\n0.598753 0.033631 0.769180 Na\n0.901247 0.033631 0.269180 Na\n0.401247 0.966369 0.230820 Na\n0.809906 0.395500 0.801828 Na\n0.309906 0.604500 0.698172 Na\n0.190094 0.604500 0.198172 Na\n0.690094 0.395500 0.301828 Na\n0.859908 0.082044 0.545624 H\n0.359908 0.917956 0.954376 H\n0.140092 0.917956 0.454376 H\n0.640092 0.082044 0.045624 H\n0.783408 0.209935 0.468130 H\n0.283408 0.790065 0.031870 H\n0.216592 0.790065 0.531870 H\n0.716592 0.209935 0.968130 H\n0.871549 0.058757 0.448462 H\n0.371549 0.941243 0.051538 H\n0.128451 0.941243 0.551538 H\n0.628451 0.058757 0.948462 H\n0.672554 0.694973 0.547400 H\n0.172554 0.305027 0.952600 H\n0.327446 0.305027 0.452600 H\n0.827446 0.694973 0.047400 H\n0.862378 0.662720 0.705418 H\n0.362378 0.337280 0.794582 H\n0.137622 0.337280 0.294582 H\n0.637622 0.662720 0.205418 H\n0.955246 0.676301 0.792089 H\n0.455246 0.323699 0.707911 H\n0.044754 0.323699 0.207911 H\n0.544754 0.676301 0.292089 H\n0.008179 0.289672 0.590234 H\n0.508179 0.710328 0.909766 H\n0.991821 0.710328 0.409766 H\n0.491821 0.289672 0.090234 H\n0.932047 0.350104 0.661359 H\n0.432047 0.649896 0.838641 H\n0.067953 0.649896 0.338641 H\n0.567953 0.350104 0.161359 H\n0.891792 0.398692 0.976978 H\n0.391792 0.601308 0.523022 H\n0.108208 0.601308 0.023022 H\n0.608208 0.398692 0.476978 H\n0.686025 0.478704 0.949512 H\n0.186025 0.521296 0.550488 H\n0.313975 0.521296 0.050488 H\n0.813975 0.478704 0.449512 H\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.597259 0.864772 0.633629 S\n0.097259 0.135228 0.866371 S\n0.402741 0.135228 0.366371 S\n0.902741 0.864772 0.133629 S\n0.630405 0.840969 0.425892 S\n0.130405 0.159031 0.074108 S\n0.369595 0.159031 0.574108 S\n0.869595 0.840969 0.925892 S\n0.787757 0.102090 0.488898 N\n0.287757 0.897910 0.011102 N\n0.212243 0.897910 0.511102 N\n0.712243 0.102090 0.988898 N\n0.772754 0.930839 0.669054 O\n0.272754 0.069161 0.830946 O\n0.227246 0.069161 0.330946 O\n0.727246 0.930839 0.169054 O\n0.423360 0.844089 0.696568 O\n0.923360 0.155911 0.803432 O\n0.576640 0.155911 0.303432 O\n0.076640 0.844089 0.196568 O\n0.665637 0.712909 0.632905 O\n0.165637 0.287091 0.867095 O\n0.334363 0.287091 0.367095 O\n0.834363 0.712909 0.132905 O\n0.649212 0.685427 0.485240 O\n0.149212 0.314573 0.014760 O\n0.350788 0.314573 0.514760 O\n0.850788 0.685427 0.985240 O\n0.510241 0.811889 0.354892 O\n0.010241 0.188111 0.145108 O\n0.489759 0.188111 0.645108 O\n0.989759 0.811889 0.854892 O\n0.845374 0.878143 0.398250 O\n0.345374 0.121857 0.101750 O\n0.154626 0.121857 0.601750 O\n0.654626 0.878143 0.898250 O\n0.964130 0.619963 0.748895 O\n0.464130 0.380037 0.751105 O\n0.035870 0.380037 0.251105 O\n0.535870 0.619963 0.248895 O\n0.946254 0.375992 0.600776 O\n0.446254 0.624008 0.899224 O\n0.053746 0.624008 0.399224 O\n0.553746 0.375992 0.100776 O\n0.777409 0.406379 0.937747 O\n0.277409 0.593621 0.562253 O\n0.222591 0.593621 0.062253 O\n0.722591 0.406379 0.437747 O\n",
"nsites": 98,
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"elements": [
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],
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"density": 2.1193005048181326,
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"volume": 1030.2665423148712,
"volume_molar": 6.331030753202706,
"formula_full": "Na8 H40 Ru2 S8 N4 O36",
"formula_reduced": "Na4H20RuS4(NO9)2",
"formula_anonymous": "AB2C4D4E18F20",
"energy": -543.67451568,
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"updated_at": "2021-11-28T01:35:15.766000Z",
"spacegroup": 14
},
{
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{
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{
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