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{
"id": "mp-1032546",
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"structure_string": "Hf1 Mg6 Zn1 O8\n1.0\n8.995425 0.000000 0.000000\n0.000000 4.348030 0.000000\n0.000000 0.000000 4.348030\nHf Mg Zn O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Hf\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.236972 -0.000000 0.500000 Mg\n0.763028 0.000000 0.500000 Mg\n0.236972 0.500000 -0.000000 Mg\n0.763028 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.259449 0.000000 0.000000 O\n0.740551 -0.000000 -0.000000 O\n0.251812 0.500000 0.500000 O\n0.748188 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
"id": "mp-1080637",
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"structure_string": "Ce32 Se64\n1.0\n21.847845 -0.000000 0.000000\n-0.000000 21.847845 0.000000\n0.000000 0.000000 22.810106\nCe Se\n32 64\ndirect\n0.377398 0.120012 0.615690 Ce\n0.622602 0.879988 0.615690 Ce\n0.879988 0.377398 0.115690 Ce\n0.120012 0.622602 0.115690 Ce\n0.622602 0.120012 0.384310 Ce\n0.377398 0.879988 0.384310 Ce\n0.120012 0.377398 0.884310 Ce\n0.879988 0.622602 0.884310 Ce\n0.622602 0.879988 0.384310 Ce\n0.377398 0.120012 0.384310 Ce\n0.120012 0.622602 0.884310 Ce\n0.879988 0.377398 0.884310 Ce\n0.377398 0.879988 0.615690 Ce\n0.622602 0.120012 0.615690 Ce\n0.879988 0.622602 0.115690 Ce\n0.120012 0.377398 0.115690 Ce\n0.377335 0.500000 0.615958 Ce\n0.622665 0.500000 0.615958 Ce\n0.500000 0.377335 0.115958 Ce\n0.500000 0.622665 0.115958 Ce\n0.622665 0.500000 0.384042 Ce\n0.377335 0.500000 0.384042 Ce\n0.500000 0.377335 0.884042 Ce\n0.500000 0.622665 0.884042 Ce\n0.311535 0.311535 0.750000 Ce\n0.688465 0.688465 0.750000 Ce\n0.688465 0.311535 0.250000 Ce\n0.311535 0.688465 0.250000 Ce\n0.688465 0.688465 0.250000 Ce\n0.311535 0.311535 0.250000 Ce\n0.311535 0.688465 0.750000 Ce\n0.688465 0.311535 0.750000 Ce\n0.328322 0.401305 0.669944 Se\n0.671678 0.598695 0.669944 Se\n0.598695 0.328322 0.169944 Se\n0.401305 0.671678 0.169944 Se\n0.671678 0.401305 0.330056 Se\n0.328322 0.598695 0.330056 Se\n0.401305 0.328322 0.830056 Se\n0.598695 0.671678 0.830056 Se\n0.671678 0.598695 0.330056 Se\n0.328322 0.401305 0.330056 Se\n0.401305 0.671678 0.830056 Se\n0.598695 0.328322 0.830056 Se\n0.328322 0.598695 0.669944 Se\n0.671678 0.401305 0.669944 Se\n0.598695 0.671678 0.169944 Se\n0.401305 0.328322 0.169944 Se\n0.325549 0.204146 0.689730 Se\n0.674451 0.795854 0.689730 Se\n0.795854 0.325549 0.189730 Se\n0.204146 0.674451 0.189730 Se\n0.674451 0.204146 0.310270 Se\n0.325549 0.795854 0.310270 Se\n0.204146 0.325549 0.810270 Se\n0.795854 0.674451 0.810270 Se\n0.674451 0.795854 0.310270 Se\n0.325549 0.204146 0.310270 Se\n0.204146 0.674451 0.810270 Se\n0.795854 0.325549 0.810270 Se\n0.325549 0.795854 0.689730 Se\n0.674451 0.204146 0.689730 Se\n0.795854 0.674451 0.189730 Se\n0.204146 0.325549 0.189730 Se\n0.354541 0.140500 0.500000 Se\n0.645459 0.859500 0.500000 Se\n0.859500 0.354541 -0.000000 Se\n0.140500 0.645459 -0.000000 Se\n0.645459 0.140500 0.500000 Se\n0.354541 0.859500 0.500000 Se\n0.140500 0.354541 -0.000000 Se\n0.859500 0.645459 -0.000000 Se\n0.131768 0.500000 0.128691 Se\n0.868232 0.500000 0.128691 Se\n0.500000 0.131768 0.628691 Se\n0.500000 0.868232 0.628691 Se\n0.868232 0.500000 0.871309 Se\n0.131768 0.500000 0.871309 Se\n0.500000 0.131768 0.371309 Se\n0.500000 0.868232 0.371309 Se\n0.351600 -0.000000 0.638492 Se\n0.648400 0.000000 0.638492 Se\n-0.000000 0.351600 0.138492 Se\n0.000000 0.648400 0.138492 Se\n0.648400 0.000000 0.361508 Se\n0.351600 -0.000000 0.361508 Se\n-0.000000 0.351600 0.861508 Se\n0.000000 0.648400 0.861508 Se\n0.352028 0.500000 0.500000 Se\n0.647972 0.500000 0.500000 Se\n0.500000 0.352028 -0.000000 Se\n0.500000 0.647972 -0.000000 Se\n0.500000 0.500000 0.629013 Se\n0.500000 0.500000 0.129013 Se\n0.500000 0.500000 0.370987 Se\n0.500000 0.500000 0.870987 Se\n",
"nsites": 96,
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"formula_full": "Ce32 Se64",
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"spacegroup": 131
},
{
"id": "mp-776361",
"created_at": "2022-09-04T14:46:05.118893Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.218732 0.000000 0.000000\n-2.726486 7.753930 0.000000\n-2.746470 -3.862558 6.716477\nTi N O\n16 16 8\ndirect\n0.793444 0.044279 0.752463 Ti\n0.002038 0.010096 0.512085 Ti\n0.237947 0.282125 0.035205 Ti\n0.762562 0.217343 0.464545 Ti\n0.469363 0.761821 0.215069 Ti\n0.957036 0.743276 0.709121 Ti\n0.006127 0.517306 0.014642 Ti\n0.488814 0.984763 0.979010 Ti\n0.290639 0.540672 0.742902 Ti\n0.492698 0.489694 0.501663 Ti\n0.698104 0.448968 0.242301 Ti\n0.535116 0.245641 0.795541 Ti\n0.053255 0.258391 0.290312 Ti\n0.254747 0.798253 0.541498 Ti\n0.741077 0.695628 0.957826 Ti\n0.207624 0.959546 0.253095 Ti\n0.724147 0.950229 0.458675 N\n0.551602 0.775550 0.013116 N\n0.737228 0.461465 0.509102 N\n0.987599 0.263151 0.039162 N\n0.777205 0.510818 0.054358 N\n0.541383 0.988970 0.764796 N\n0.277887 0.225711 0.266125 N\n0.037956 0.275731 0.551086 N\n0.224510 0.766739 0.773309 N\n0.005622 0.732820 0.958441 N\n0.453027 0.225773 0.991611 N\n0.265418 0.538602 0.487741 N\n0.238016 0.725910 0.273332 N\n0.050691 0.039822 0.774266 N\n0.493044 0.451683 0.723734 N\n0.272584 0.048964 0.538387 N\n0.509114 0.549227 0.270426 O\n0.953178 0.961867 0.225223 O\n0.767114 0.273712 0.724361 O\n0.773070 0.234866 0.227800 O\n0.226959 0.488619 0.951981 O\n0.724402 0.776140 0.732268 O\n0.460936 0.011005 0.235579 O\n0.956713 0.724827 0.447842 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.0934526808583325,
"volume": 428.02410409859834,
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"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -384.57069319,
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"updated_at": "2021-11-28T01:37:21.492000Z",
"spacegroup": 1
},
{
"id": "mp-780394",
"created_at": "2022-09-04T14:46:05.126501Z",
"structure_string": "Li4 Mn12 P12 O44\n1.0\n9.150704 0.000000 0.000000\n0.000000 8.073261 0.000000\n0.000000 1.247739 11.555956\nLi Mn P O\n4 12 12 44\ndirect\n0.744784 0.885980 0.505209 Li\n0.755216 0.885980 0.005209 Li\n0.244784 0.114020 0.994791 Li\n0.255216 0.114020 0.494791 Li\n0.373443 0.929645 0.759706 Mn\n0.126557 0.929645 0.259706 Mn\n0.350387 0.543228 0.931993 Mn\n0.397419 0.563289 0.647022 Mn\n0.149613 0.543228 0.431993 Mn\n0.897419 0.436711 0.852978 Mn\n0.102581 0.563289 0.147022 Mn\n0.850387 0.456772 0.568007 Mn\n0.602581 0.436711 0.352978 Mn\n0.649613 0.456772 0.068007 Mn\n0.873443 0.070355 0.740294 Mn\n0.626557 0.070355 0.240294 Mn\n0.068480 0.788970 0.895961 P\n0.068965 0.774848 0.645684 P\n0.431520 0.788970 0.395961 P\n0.674199 0.685209 0.786240 P\n0.431035 0.774848 0.145684 P\n0.825801 0.685209 0.286240 P\n0.174199 0.314791 0.713760 P\n0.568965 0.225152 0.854316 P\n0.325801 0.314791 0.213760 P\n0.568480 0.211030 0.604039 P\n0.931035 0.225152 0.354316 P\n0.931520 0.211030 0.104039 P\n0.000006 0.960685 0.883890 O\n0.991621 0.940794 0.620866 O\n0.499994 0.960685 0.383890 O\n0.722702 0.866017 0.770421 O\n0.237690 0.788644 0.896661 O\n0.508379 0.940794 0.120866 O\n0.777298 0.866017 0.270421 O\n0.237344 0.783242 0.647405 O\n0.262310 0.788644 0.396661 O\n0.500180 0.678287 0.783780 O\n0.021553 0.696137 0.779489 O\n0.262656 0.783242 0.147405 O\n0.493650 0.673366 0.496180 O\n0.729947 0.599798 0.906325 O\n0.014760 0.649597 0.564782 O\n0.999820 0.678287 0.283780 O\n0.478447 0.696137 0.279489 O\n0.734632 0.580428 0.692514 O\n0.006350 0.673366 0.996180 O\n0.770053 0.599798 0.406325 O\n0.485240 0.649597 0.064782 O\n0.765368 0.580428 0.192514 O\n0.234632 0.419572 0.807486 O\n0.514760 0.350403 0.935218 O\n0.229947 0.400202 0.593675 O\n0.993650 0.326634 0.003820 O\n0.265368 0.419572 0.307486 O\n0.521553 0.303863 0.720511 O\n0.000180 0.321713 0.716220 O\n0.985240 0.350403 0.435218 O\n0.270053 0.400202 0.093675 O\n0.506350 0.326634 0.503820 O\n0.737344 0.216758 0.852595 O\n0.978447 0.303863 0.220511 O\n0.499820 0.321713 0.216220 O\n0.737690 0.211356 0.603339 O\n0.762656 0.216758 0.352595 O\n0.222702 0.133983 0.729579 O\n0.491621 0.059206 0.879134 O\n0.762310 0.211356 0.103339 O\n0.277298 0.133983 0.229579 O\n0.500006 0.039315 0.616110 O\n0.008379 0.059206 0.379134 O\n0.999994 0.039315 0.116110 O\n",
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"density_atomic": 0.08433796477649112,
"volume": 853.7080565177417,
"volume_molar": 7.140486228188717,
"formula_full": "Li4 Mn12 P12 O44",
"formula_reduced": "LiMn3P3O11",
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{
"id": "mp-723044",
"created_at": "2022-09-04T14:46:05.135028Z",
"structure_string": "Zn4 H48 N12 Cl20\n1.0\n8.848602 0.000000 0.000000\n0.000000 9.978095 0.000000\n0.000000 0.000000 12.591194\nZn H N Cl\n4 48 12 20\ndirect\n0.815046 0.250000 0.393601 Zn\n0.315046 0.250000 0.106399 Zn\n0.184954 0.750000 0.606399 Zn\n0.684954 0.750000 0.893601 Zn\n0.003613 0.250000 0.893303 H\n0.503613 0.250000 0.606697 H\n0.996387 0.750000 0.106697 H\n0.496387 0.750000 0.393303 H\n0.814280 0.250000 0.918225 H\n0.314280 0.250000 0.581775 H\n0.185720 0.750000 0.081775 H\n0.685720 0.750000 0.418225 H\n0.934110 0.165840 0.998772 H\n0.434110 0.334160 0.501228 H\n0.065890 0.665840 0.001228 H\n0.565890 0.834160 0.498772 H\n0.065890 0.834160 0.001228 H\n0.565890 0.665840 0.498772 H\n0.934110 0.334160 0.998772 H\n0.434110 0.165840 0.501228 H\n0.005338 0.076294 0.664010 H\n0.505338 0.423706 0.835990 H\n0.994662 0.576294 0.335990 H\n0.494662 0.923706 0.164010 H\n0.994662 0.923706 0.335990 H\n0.494662 0.576294 0.164010 H\n0.005338 0.423706 0.664010 H\n0.505338 0.076294 0.835990 H\n0.891152 0.962292 0.605482 H\n0.391152 0.537708 0.894518 H\n0.108848 0.462292 0.394518 H\n0.608848 0.037708 0.105482 H\n0.108848 0.037708 0.394518 H\n0.608848 0.462292 0.105482 H\n0.891152 0.537708 0.605482 H\n0.391152 0.962292 0.894518 H\n0.818037 0.083820 0.686961 H\n0.318037 0.416180 0.813039 H\n0.181963 0.583820 0.313039 H\n0.681963 0.916180 0.186961 H\n0.181963 0.916180 0.313039 H\n0.681963 0.583820 0.186961 H\n0.818037 0.416180 0.686961 H\n0.318037 0.083820 0.813039 H\n0.921227 0.955312 0.737155 H\n0.421227 0.544688 0.762845 H\n0.078773 0.455312 0.262845 H\n0.578773 0.044688 0.237155 H\n0.078773 0.044688 0.262845 H\n0.578773 0.455312 0.237155 H\n0.921227 0.544688 0.737155 H\n0.421227 0.955312 0.762845 H\n0.920427 0.250000 0.952326 N\n0.420427 0.250000 0.547674 N\n0.079573 0.750000 0.047674 N\n0.579573 0.750000 0.452326 N\n0.908715 0.018832 0.673094 N\n0.408715 0.481168 0.826906 N\n0.091285 0.518832 0.326906 N\n0.591285 0.981168 0.173094 N\n0.091285 0.981168 0.326906 N\n0.591285 0.518832 0.173094 N\n0.908715 0.481168 0.673094 N\n0.408715 0.018832 0.826906 N\n0.873204 0.250000 0.218075 Cl\n0.373204 0.250000 0.281925 Cl\n0.126796 0.750000 0.781925 Cl\n0.626796 0.750000 0.718075 Cl\n0.039283 0.250000 0.488525 Cl\n0.539283 0.250000 0.011475 Cl\n0.960717 0.750000 0.511475 Cl\n0.460717 0.750000 0.988525 Cl\n0.667134 0.250000 0.736159 Cl\n0.167134 0.250000 0.763841 Cl\n0.332866 0.750000 0.263841 Cl\n0.832866 0.750000 0.236159 Cl\n0.690923 0.057114 0.436205 Cl\n0.190923 0.442886 0.063795 Cl\n0.309077 0.557114 0.563795 Cl\n0.809077 0.942886 0.936205 Cl\n0.309077 0.942886 0.563795 Cl\n0.809077 0.557114 0.936205 Cl\n0.690923 0.442886 0.436205 Cl\n0.190923 0.057114 0.063795 Cl\n",
"nsites": 84,
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],
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"volume": 1111.7041102649616,
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"formula_full": "Zn4 H48 N12 Cl20",
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"energy": -379.56201924,
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{
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"structure_string": "Na6 Fe2 P2 C2 O14\n1.0\n6.681292 0.000000 0.000000\n0.000000 5.217951 0.000000\n0.000000 0.097067 9.086117\nNa Fe P C O\n6 2 2 2 14\ndirect\n0.496063 0.250844 0.262109 Na\n0.996063 0.749156 0.737891 Na\n0.503937 0.749156 0.737891 Na\n0.003937 0.250844 0.262109 Na\n0.750000 0.233779 0.916524 Na\n0.250000 0.766221 0.083476 Na\n0.250000 0.218093 0.645743 Fe\n0.750000 0.781907 0.354257 Fe\n0.750000 0.297704 0.583596 P\n0.250000 0.702296 0.416404 P\n0.250000 0.271791 0.937578 C\n0.750000 0.728209 0.062422 C\n0.250000 0.047363 0.875620 O\n0.750000 0.952637 0.124380 O\n0.250000 0.476644 0.854269 O\n0.750000 0.523356 0.145731 O\n0.250000 0.290229 0.079949 O\n0.750000 0.709771 0.920051 O\n0.936163 0.217952 0.677867 O\n0.436163 0.782048 0.322133 O\n0.063837 0.782048 0.322133 O\n0.563837 0.217952 0.677867 O\n0.750000 0.168751 0.431560 O\n0.250000 0.831249 0.568440 O\n0.250000 0.404793 0.437527 O\n0.750000 0.595207 0.562473 O\n",
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