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{
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"results": [
{
"id": "mp-765959",
"created_at": "2022-09-04T14:46:23.949451Z",
"structure_string": "Na4 P4 H12 C8 N12 O16\n1.0\n12.471533 0.000000 0.000000\n0.000000 6.975893 0.000000\n0.000000 5.234456 6.870357\nNa P H C N O\n4 4 12 8 12 16\ndirect\n0.552932 0.351646 0.898133 Na\n0.052932 0.648354 0.601867 Na\n0.947068 0.351646 0.398133 Na\n0.447068 0.648354 0.101867 Na\n0.578759 0.821362 0.383924 P\n0.078759 0.178638 0.116076 P\n0.921241 0.821362 0.883924 P\n0.421241 0.178638 0.616076 P\n0.924755 0.179706 0.856378 H\n0.692134 0.549233 0.385700 H\n0.379656 0.063314 0.012019 H\n0.879656 0.936686 0.487981 H\n0.424755 0.820294 0.643622 H\n0.807866 0.549233 0.885700 H\n0.192134 0.450767 0.114300 H\n0.575245 0.179706 0.356378 H\n0.120344 0.063314 0.512019 H\n0.307866 0.450767 0.614300 H\n0.620344 0.936686 0.987981 H\n0.075245 0.820294 0.143622 H\n0.231442 0.907877 0.098706 C\n0.796223 0.725888 0.439553 C\n0.296223 0.274112 0.060447 C\n0.268558 0.907877 0.598706 C\n0.731442 0.092123 0.401294 C\n0.703777 0.725888 0.939553 C\n0.203777 0.274112 0.560447 C\n0.768558 0.092123 0.901294 C\n0.696853 0.686644 0.398021 N\n0.130072 0.935403 0.139296 N\n0.305719 0.082682 0.052830 N\n0.805719 0.917318 0.447170 N\n0.630072 0.064597 0.360704 N\n0.803147 0.686644 0.898021 N\n0.196853 0.313356 0.101979 N\n0.369928 0.935403 0.639296 N\n0.194281 0.082682 0.552830 N\n0.694281 0.917318 0.947170 N\n0.869928 0.064597 0.860704 N\n0.303147 0.313356 0.601979 N\n0.739531 0.265059 0.899583 O\n0.877404 0.604001 0.468012 O\n0.016756 0.328825 0.928582 O\n0.525087 0.904743 0.196115 O\n0.516756 0.671175 0.571418 O\n0.239531 0.734941 0.600417 O\n0.622596 0.604001 0.968012 O\n0.025087 0.095257 0.303885 O\n0.974913 0.904743 0.696115 O\n0.377404 0.395999 0.031988 O\n0.760469 0.265059 0.399583 O\n0.483244 0.328825 0.428582 O\n0.474913 0.095257 0.803885 O\n0.983244 0.671175 0.071418 O\n0.122596 0.395999 0.531988 O\n0.260469 0.734941 0.100417 O\n",
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"volume_molar": 6.427792236206196,
"formula_full": "Na4 P4 H12 C8 N12 O16",
"formula_reduced": "NaPH3C2N3O4",
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"updated_at": "2021-11-28T01:37:29.790000Z",
"spacegroup": 14
},
{
"id": "mp-686086",
"created_at": "2022-09-04T14:46:19.612772Z",
"structure_string": "Tl54 Sb6 Te36\n1.0\n8.985083 0.000000 0.000000\n0.000000 8.985083 0.000000\n0.000000 0.000000 40.677924\nTl Sb Te\n54 6 36\ndirect\n0.143130 0.652027 0.113908 Tl\n0.852411 0.646061 0.052391 Tl\n0.147589 0.353939 0.052391 Tl\n0.856870 0.347973 0.113908 Tl\n0.646481 0.146291 0.280946 Tl\n0.350380 0.142645 0.218702 Tl\n0.646061 0.147589 0.052391 Tl\n0.347973 0.143130 0.113908 Tl\n0.000000 0.000000 0.165861 Tl\n0.649620 0.857355 0.218702 Tl\n0.353519 0.853709 0.280946 Tl\n0.652027 0.856870 0.113908 Tl\n0.353939 0.852411 0.052391 Tl\n0.144728 0.649197 0.447593 Tl\n0.852459 0.646346 0.385891 Tl\n0.142645 0.649620 0.218702 Tl\n0.853709 0.646481 0.280946 Tl\n0.500000 0.500000 0.334247 Tl\n0.147541 0.353654 0.385891 Tl\n0.855272 0.350803 0.447593 Tl\n0.146291 0.353519 0.280946 Tl\n0.857355 0.350380 0.218702 Tl\n0.646346 0.147541 0.614109 Tl\n0.350803 0.144728 0.552407 Tl\n0.646346 0.147541 0.385891 Tl\n0.350803 0.144728 0.447593 Tl\n0.000000 0.000000 0.500000 Tl\n0.649197 0.855272 0.552407 Tl\n0.353654 0.852459 0.614109 Tl\n0.649197 0.855272 0.447593 Tl\n0.353654 0.852459 0.385891 Tl\n0.142645 0.649620 0.781298 Tl\n0.853709 0.646481 0.719054 Tl\n0.144728 0.649197 0.552407 Tl\n0.852459 0.646346 0.614109 Tl\n0.500000 0.500000 0.665753 Tl\n0.146291 0.353519 0.719054 Tl\n0.857355 0.350380 0.781298 Tl\n0.147541 0.353654 0.614109 Tl\n0.855272 0.350803 0.552407 Tl\n0.646061 0.147589 0.947609 Tl\n0.347973 0.143130 0.886092 Tl\n0.646481 0.146291 0.719054 Tl\n0.350380 0.142645 0.781298 Tl\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.834139 Tl\n0.652027 0.856870 0.886092 Tl\n0.353939 0.852411 0.947609 Tl\n0.649620 0.857355 0.781298 Tl\n0.353519 0.853709 0.719054 Tl\n0.143130 0.652027 0.886092 Tl\n0.852411 0.646061 0.947609 Tl\n0.147589 0.353939 0.947609 Tl\n0.856870 0.347973 0.886092 Tl\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.332452 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.500000 0.170036 Sb\n0.000000 0.000000 0.667548 Sb\n0.500000 0.500000 0.829964 Sb\n0.500000 0.500000 0.079941 Te\n0.180112 0.351772 0.167031 Te\n0.648228 0.180112 0.167031 Te\n0.000000 0.000000 0.257078 Te\n0.000000 0.000000 0.085234 Te\n0.678654 0.851071 0.333249 Te\n0.351772 0.819888 0.167031 Te\n0.148929 0.678654 0.333249 Te\n0.819888 0.648228 0.167031 Te\n0.500000 0.500000 0.421540 Te\n0.500000 0.500000 0.242535 Te\n0.179867 0.351432 0.500000 Te\n0.851071 0.321346 0.333249 Te\n0.648568 0.179867 0.500000 Te\n0.321346 0.148929 0.333249 Te\n0.000000 0.000000 0.587698 Te\n0.000000 0.000000 0.412302 Te\n0.678654 0.851071 0.666751 Te\n0.351432 0.820133 0.500000 Te\n0.148929 0.678654 0.666751 Te\n0.820133 0.648568 0.500000 Te\n0.500000 0.500000 0.757465 Te\n0.500000 0.500000 0.578460 Te\n0.180112 0.351772 0.832969 Te\n0.851071 0.321346 0.666751 Te\n0.648228 0.180112 0.832969 Te\n0.321346 0.148929 0.666751 Te\n0.000000 0.000000 0.914766 Te\n0.000000 0.000000 0.742922 Te\n0.649783 0.820060 0.000000 Te\n0.351772 0.819888 0.832969 Te\n0.179940 0.649783 0.000000 Te\n0.819888 0.648228 0.832969 Te\n0.500000 0.500000 0.920059 Te\n0.820060 0.350217 0.000000 Te\n0.350217 0.179940 0.000000 Te\n",
"nsites": 96,
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"elements": [
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"Sb",
"Te"
],
"chemical_system": "Sb-Te-Tl",
"density": 8.272794015631037,
"density_atomic": 0.029232655323373657,
"volume": 3283.998628863555,
"volume_molar": 20.600731248607634,
"formula_full": "Tl54 Sb6 Te36",
"formula_reduced": "Tl9SbTe6",
"formula_anonymous": "AB6C9",
"energy": -307.84913058,
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"updated_at": "2021-11-28T01:37:22.909000Z",
"spacegroup": 83
},
{
"id": "mp-1218402",
"created_at": "2022-09-04T14:46:19.619498Z",
"structure_string": "Sr1 Ca1 Cr2 O6\n1.0\n3.820217 0.000000 0.000000\n0.000000 3.820217 0.000000\n0.000000 0.000000 7.871871\nSr Ca Cr O\n1 1 2 6\ndirect\n0.500000 0.500000 0.000000 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.252747 Cr\n0.000000 0.000000 0.747253 Cr\n0.000000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.744751 O\n0.500000 0.000000 0.255249 O\n0.000000 0.500000 0.255249 O\n0.000000 0.500000 0.744751 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ca-Cr-O-Sr",
"density": 4.736458598662102,
"density_atomic": 0.08704542814662754,
"volume": 114.882541368572,
"volume_molar": 6.918388349880637,
"formula_full": "Sr1 Ca1 Cr2 O6",
"formula_reduced": "SrCaCr2O6",
"formula_anonymous": "ABC2D6",
"energy": -78.14223247000001,
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"updated_at": "2021-11-28T01:37:24.670000Z",
"spacegroup": 123
},
{
"id": "mp-1181027",
"created_at": "2022-09-04T14:46:19.630546Z",
"structure_string": "Hg1 O2\n1.0\n2.159109 2.989780 0.000000\n-2.159109 2.989780 0.000000\n0.000000 2.770639 3.771950\nHg O\n1 2\ndirect\n0.000000 0.000000 0.000000 Hg\n0.444802 0.444802 0.689193 O\n0.555198 0.555198 0.310807 O\n",
"nsites": 3,
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"elements": [
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"density": 7.931004066132798,
"density_atomic": 0.06160437158309788,
"volume": 48.69784274892428,
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"formula_full": "Hg1 O2",
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"energy": -10.38073867,
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"spacegroup": 12
},
{
"id": "mp-1044104",
"created_at": "2022-09-04T14:46:19.631531Z",
"structure_string": "Zn2 Cr4 P4 O20\n1.0\n6.484668 0.115485 -1.478464\n-3.334839 5.562084 -1.478795\n0.043497 0.077869 8.800254\nZn Cr P O\n2 4 4 20\ndirect\n0.496842 0.996838 0.499994 Zn\n0.246843 0.246847 0.000001 Zn\n0.871621 0.619695 0.251246 Cr\n0.368443 0.620385 0.748762 Cr\n0.870355 0.118411 0.248726 Cr\n0.869692 0.621629 0.751282 Cr\n0.035953 0.036930 0.583423 P\n0.702522 0.203487 0.916571 P\n0.453492 0.452528 0.416567 P\n0.286936 0.785953 0.083443 P\n0.582369 0.557002 0.304787 O\n0.663129 0.665433 0.838475 O\n0.310304 0.586214 0.967904 O\n0.807009 0.332366 0.804795 O\n0.214433 0.236292 0.300830 O\n0.426685 0.650654 0.530745 O\n0.074105 0.576943 0.661510 O\n0.826936 0.824366 0.161497 O\n0.915448 0.412886 0.338512 O\n0.163599 0.685466 0.199180 O\n0.252197 0.277530 0.695206 O\n0.486311 0.964460 0.800840 O\n0.935438 0.913585 0.699166 O\n0.145935 0.869907 0.969254 O\n0.119888 0.895920 0.469246 O\n0.900640 0.176671 0.030738 O\n0.836217 0.060281 0.467902 O\n0.618326 0.342419 0.032104 O\n0.527551 0.002191 0.195194 O\n0.592380 0.368312 0.532104 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 4.032765504837239,
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"volume": 322.28002389535845,
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"formula_full": "Zn2 Cr4 P4 O20",
"formula_reduced": "ZnCr2(PO5)2",
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"energy": -228.97082609,
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"spacegroup": 70
},
{
"id": "mp-1180534",
"created_at": "2022-09-04T14:46:19.633419Z",
"structure_string": "Mg1 Hg22 N6\n1.0\n-4.238785 4.238785 9.760419\n4.238785 -4.238785 9.760419\n4.238785 4.238785 -9.760419\nMg Hg N\n1 22 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.717283 0.717283 0.000000 Hg\n0.282717 0.282717 0.000000 Hg\n0.917141 0.506614 0.267689 Hg\n0.238925 0.649452 0.732311 Hg\n0.649452 0.917141 0.410527 Hg\n0.506614 0.238925 0.589473 Hg\n0.082859 0.493386 0.732311 Hg\n0.761075 0.350548 0.267689 Hg\n0.350548 0.082859 0.589473 Hg\n0.493386 0.761075 0.410527 Hg\n0.882013 0.262088 0.861312 Hg\n0.400776 0.020700 0.138688 Hg\n0.020700 0.882013 0.619924 Hg\n0.262088 0.400776 0.380076 Hg\n0.117987 0.737912 0.138688 Hg\n0.599224 0.979300 0.861312 Hg\n0.979300 0.117987 0.380076 Hg\n0.737912 0.599224 0.619924 Hg\n0.574232 0.574232 0.000000 Hg\n0.425768 0.425768 0.000000 Hg\n0.250000 0.750000 0.500000 Hg\n0.750000 0.250000 0.500000 Hg\n0.831045 0.831045 0.000000 N\n0.168955 0.168955 0.000000 N\n0.101203 0.754836 0.856039 N\n0.898797 0.245164 0.143961 N\n0.245164 0.101203 0.346368 N\n0.754836 0.898797 0.653632 N\n",
"nsites": 29,
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"elements": [
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"Hg",
"N"
],
"chemical_system": "Hg-Mg-N",
"density": 10.70295284440835,
"density_atomic": 0.04134155113127816,
"volume": 701.473437895735,
"volume_molar": 14.566799249687014,
"formula_full": "Mg1 Hg22 N6",
"formula_reduced": "Mg(Hg11N3)2",
"formula_anonymous": "AB6C22",
"energy": -40.15703361,
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"updated_at": "2021-11-28T01:37:25.476000Z",
"spacegroup": 87
},
{
"id": "mp-1227389",
"created_at": "2022-09-04T14:46:19.634086Z",
"structure_string": "Bi1 Pb1 I1 O2\n1.0\n-2.036731 2.036731 6.941640\n2.036731 -2.036731 6.941640\n2.036731 2.036731 -6.941640\nBi Pb I O\n1 1 1 2\ndirect\n0.334222 0.334222 0.000000 Bi\n0.659568 0.659568 0.000000 Pb\n0.993347 0.993347 0.000000 I\n0.756431 0.256431 0.500000 O\n0.256431 0.756431 0.500000 O\n",
"nsites": 5,
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"elements": [
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"I",
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],
"chemical_system": "Bi-I-O-Pb",
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"volume": 115.18327577015269,
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"formula_full": "Bi1 Pb1 I1 O2",
"formula_reduced": "BiPbIO2",
"formula_anonymous": "ABCD2",
"energy": -26.28762072,
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"updated_at": "2021-11-28T01:37:27.149000Z",
"spacegroup": 107
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{
"id": "mp-23130",
"created_at": "2022-09-04T14:46:19.640436Z",
"structure_string": "Sr4 Co2 Cl4 O4\n1.0\n-3.703843 -3.955397 2.000126\n3.935249 -0.023269 7.261212\n-4.209061 3.955695 -0.004788\nSr Co Cl O\n4 2 4 4\ndirect\n0.499526 0.786406 0.893264 Sr\n0.999954 0.786409 0.393751 Sr\n0.000047 0.213590 0.606249 Sr\n0.500474 0.213594 0.106736 Sr\n0.000000 0.999999 0.000000 Co\n0.500000 0.999999 0.500000 Co\n0.000204 0.641933 0.820736 Cl\n0.499911 0.641967 0.321024 Cl\n0.500090 0.358033 0.678976 Cl\n0.999796 0.358067 0.179263 Cl\n0.750231 0.999975 0.750215 O\n0.249769 0.000024 0.249785 O\n0.250058 0.999524 0.749685 O\n0.749942 0.000476 0.250316 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.336669019090203,
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"volume": 258.1387589067733,
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"formula_full": "Sr4 Co2 Cl4 O4",
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"energy": -83.38260146,
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{
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