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{
"id": "mp-1190863",
"created_at": "2022-09-04T14:46:02.980060Z",
"structure_string": "C12 N4 Cl4 O4\n1.0\n11.723041 0.000000 0.000000\n0.000000 7.528715 0.000000\n0.000000 0.000000 6.148088\nC N Cl O\n12 4 4 4\ndirect\n0.132954 0.250000 0.614770 C\n0.632954 0.250000 0.885230 C\n0.867046 0.750000 0.385230 C\n0.367046 0.750000 0.114770 C\n0.163187 0.354544 0.423810 C\n0.663187 0.145456 0.076190 C\n0.836813 0.854544 0.576190 C\n0.336813 0.645456 0.923810 C\n0.836813 0.645456 0.576190 C\n0.336813 0.854544 0.923810 C\n0.163187 0.145456 0.423810 C\n0.663187 0.354544 0.076190 C\n0.209415 0.250000 0.254452 N\n0.709415 0.250000 0.245548 N\n0.790585 0.750000 0.745548 N\n0.290585 0.750000 0.754452 N\n0.124981 0.750000 0.773093 Cl\n0.624981 0.750000 0.726907 Cl\n0.875019 0.250000 0.226907 Cl\n0.375019 0.250000 0.273093 Cl\n0.090466 0.250000 0.790928 O\n0.590466 0.250000 0.709072 O\n0.909534 0.750000 0.209072 O\n0.409534 0.750000 0.290928 O\n",
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{
"id": "mp-771843",
"created_at": "2022-09-04T14:46:02.986315Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000013 4.955710 0.000005\n-0.121528 0.000010 10.715027\n6.258443 0.000016 0.036010\nMn P O\n6 4 16\ndirect\n0.000400 0.000073 0.500621 Mn\n0.988805 0.282559 0.234434 Mn\n0.011077 0.717378 0.765547 Mn\n0.499599 0.499972 0.499660 Mn\n0.511177 0.782616 0.234439 Mn\n0.488895 0.217422 0.765523 Mn\n0.068651 0.601170 0.261608 P\n0.431367 0.101142 0.261647 P\n0.568730 0.898824 0.738348 P\n0.931292 0.398855 0.738313 P\n0.174465 0.680920 0.073227 O\n0.325584 0.180897 0.073272 O\n0.674477 0.819076 0.926740 O\n0.825562 0.319093 0.926709 O\n0.324171 0.964939 0.253422 O\n0.175794 0.464962 0.253333 O\n0.824106 0.535068 0.746554 O\n0.675844 0.035045 0.746636 O\n0.758388 0.607801 0.280253 O\n0.741637 0.107770 0.280353 O\n0.258487 0.892182 0.719764 O\n0.241520 0.392211 0.719672 O\n0.217116 0.660822 0.463950 O\n0.282874 0.160801 0.464006 O\n0.717205 0.839193 0.536009 O\n0.782775 0.339208 0.535959 O\n",
"nsites": 26,
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"density_atomic": 0.07823112077106761,
"volume": 332.34855571205924,
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"formula_full": "Mn6 P4 O16",
"formula_reduced": "Mn3(PO4)2",
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"energy": -221.97846098,
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"updated_at": "2021-11-28T01:37:16.151000Z",
"spacegroup": 14
},
{
"id": "mp-1047803",
"created_at": "2022-09-04T14:46:02.993791Z",
"structure_string": "Mn6 Zn2 P6 O26\n1.0\n6.166838 0.000000 0.000000\n0.000000 7.763056 0.000000\n0.000000 1.791028 10.172367\nMn Zn P O\n6 2 6 26\ndirect\n0.250000 0.651185 0.210471 Mn\n0.750000 0.348815 0.789529 Mn\n0.250000 0.227804 0.431748 Mn\n0.500000 0.000000 0.000000 Mn\n0.750000 0.772196 0.568252 Mn\n0.000000 0.000000 0.000000 Mn\n0.750000 0.365691 0.157187 Zn\n0.250000 0.634309 0.842813 Zn\n0.250000 0.790356 0.491851 P\n0.750000 0.209644 0.508149 P\n0.250000 0.265694 0.761083 P\n0.750000 0.734306 0.238917 P\n0.750000 0.675328 0.882809 P\n0.250000 0.324672 0.117191 P\n0.750000 0.623215 0.743832 O\n0.556929 0.249702 0.408914 O\n0.250000 0.219764 0.625189 O\n0.535824 0.778802 0.895591 O\n0.750000 0.345424 0.601190 O\n0.750000 0.116843 0.906285 O\n0.250000 0.654576 0.398810 O\n0.035824 0.221198 0.104409 O\n0.250000 0.975083 0.413470 O\n0.750000 0.024917 0.586530 O\n0.058482 0.383898 0.791161 O\n0.250000 0.883157 0.093715 O\n0.558482 0.616102 0.208839 O\n0.750000 0.493286 0.971421 O\n0.750000 0.780236 0.374811 O\n0.464176 0.221198 0.104409 O\n0.943071 0.249702 0.408914 O\n0.443071 0.750298 0.591086 O\n0.441518 0.383898 0.791161 O\n0.250000 0.376785 0.256168 O\n0.750000 0.904232 0.131823 O\n0.250000 0.095768 0.868177 O\n0.941518 0.616102 0.208839 O\n0.964176 0.778802 0.895591 O\n0.056929 0.750298 0.591086 O\n0.250000 0.506714 0.028579 O\n",
"nsites": 40,
"nelements": 4,
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],
"chemical_system": "Mn-O-P-Zn",
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"density_atomic": 0.08213773299252923,
"volume": 486.9869004497381,
"volume_molar": 7.331759156961075,
"formula_full": "Mn6 Zn2 P6 O26",
"formula_reduced": "Mn3ZnP3O13",
"formula_anonymous": "AB3C3D13",
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"spacegroup": 11
},
{
"id": "mp-1046194",
"created_at": "2022-09-04T14:46:02.905549Z",
"structure_string": "Ba2 Tl2 Zn2 Sn3 O10\n1.0\n4.119196 0.000000 0.000000\n0.069630 4.312124 0.000000\n1.938529 1.000483 18.968457\nBa Tl Zn Sn O\n2 2 2 3 10\ndirect\n0.219455 0.155674 0.699326 Ba\n0.913827 0.818836 0.304025 Ba\n0.883356 0.719806 0.546756 Tl\n0.383226 0.267211 0.442483 Tl\n0.948203 0.934995 0.091603 Zn\n0.981171 0.029400 0.906218 Zn\n0.466747 0.335249 0.179551 Sn\n0.640819 0.625405 0.821908 Sn\n0.582734 0.574826 0.983093 Sn\n0.515694 0.819528 0.156297 O\n0.410343 0.322418 0.285820 O\n0.980565 0.255983 0.162222 O\n0.742484 0.775578 0.432372 O\n0.107614 0.620126 0.027379 O\n0.137670 0.673264 0.846997 O\n0.658641 0.647596 0.717399 O\n0.696729 0.137963 0.828255 O\n0.996250 0.206505 0.579141 O\n0.724348 0.097598 0.998192 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "Ba-O-Sn-Tl-Zn",
"density": 6.556671452723523,
"density_atomic": 0.05639205205869286,
"volume": 336.9269126830993,
"volume_molar": 10.679059442157124,
"formula_full": "Ba2 Tl2 Zn2 Sn3 O10",
"formula_reduced": "Ba2Tl2Zn2Sn3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -105.09937267,
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"spacegroup": 1
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{
"id": "mp-705564",
"created_at": "2022-09-04T14:46:02.927442Z",
"structure_string": "Co23 O32\n1.0\n8.272740 0.000000 0.000000\n-0.008301 8.284062 0.000000\n-4.128833 -4.092397 8.191493\nCo O\n23 32\ndirect\n0.375809 0.624009 0.750799 Co\n0.243717 0.245697 0.496212 Co\n0.312174 0.312115 0.877648 Co\n0.868910 0.126450 0.247502 Co\n0.000438 0.002420 0.498328 Co\n0.878054 0.125707 0.748441 Co\n0.566708 0.065006 0.374820 Co\n0.250663 0.751161 0.999614 Co\n0.757708 0.754800 0.509500 Co\n0.380415 0.622726 0.258145 Co\n0.113677 0.869807 0.237295 Co\n0.939737 0.439356 0.627856 Co\n0.499955 0.503485 0.499295 Co\n0.000562 0.498811 0.997502 Co\n0.057653 0.561732 0.373552 Co\n0.626328 0.375238 0.751168 Co\n0.750945 0.246803 0.000373 Co\n0.627502 0.371068 0.249041 Co\n0.438194 0.946298 0.632027 Co\n0.500839 0.003884 0.002274 Co\n0.127502 0.879375 0.749510 Co\n0.687643 0.687480 0.124005 Co\n0.182686 0.180708 0.119461 Co\n0.255358 0.481949 0.507421 O\n0.100724 0.117135 0.249525 O\n0.998614 0.228310 0.484750 O\n0.882897 0.901156 0.261134 O\n0.631119 0.135418 0.236408 O\n0.481819 0.766595 0.994943 O\n0.777273 0.003482 0.513479 O\n0.257378 0.977479 0.987261 O\n0.146659 0.648975 0.764738 O\n0.630528 0.611420 0.262272 O\n0.361475 0.860675 0.230172 O\n0.026281 0.731988 0.006179 O\n0.236875 0.519598 0.001344 O\n0.512802 0.744403 0.506403 O\n0.399420 0.375605 0.259106 O\n0.124235 0.620226 0.232265 O\n0.865070 0.367908 0.761446 O\n0.598002 0.592857 0.741516 O\n0.978593 0.257102 0.986383 O\n0.497934 0.258444 0.521430 O\n0.758618 0.478813 0.985677 O\n0.650769 0.147229 0.766314 O\n0.394260 0.376658 0.748494 O\n0.852161 0.353638 0.233799 O\n0.736968 0.032043 0.017338 O\n0.228838 0.007750 0.484342 O\n0.522458 0.243269 0.013081 O\n0.369955 0.879550 0.768449 O\n0.106561 0.106267 0.735911 O\n0.006768 0.778541 0.514359 O\n0.892810 0.892469 0.738894 O\n0.736750 0.497739 0.483228 O\n",
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"volume": 561.3785059756846,
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"formula_full": "Co23 O32",
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"energy": -392.41350736,
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{
"id": "mp-1192722",
"created_at": "2022-09-04T14:46:02.987976Z",
"structure_string": "Te14 Ru2 I12\n1.0\n10.266649 0.000000 0.000000\n-3.728346 9.778870 0.000000\n-2.755470 -3.723988 10.773711\nTe Ru I\n14 2 12\ndirect\n0.925444 0.014838 0.708138 Te\n0.074556 0.985162 0.291862 Te\n0.182330 0.272720 0.869462 Te\n0.817670 0.727280 0.130538 Te\n0.753379 0.119345 0.826807 Te\n0.246621 0.880655 0.173193 Te\n0.019803 0.328839 0.024464 Te\n0.980197 0.671161 0.975536 Te\n0.197755 0.068214 0.020320 Te\n0.802245 0.931786 0.979680 Te\n0.716276 0.621447 0.672325 Te\n0.283724 0.378553 0.327675 Te\n0.098610 0.750880 0.711175 Te\n0.901390 0.249120 0.288825 Te\n0.953321 0.838982 0.839259 Ru\n0.046679 0.161018 0.160741 Ru\n0.523632 0.770903 0.615244 I\n0.476368 0.229097 0.384756 I\n0.820963 0.671249 0.456441 I\n0.179037 0.328751 0.543559 I\n0.884735 0.419877 0.667749 I\n0.115265 0.580123 0.332251 I\n0.585162 0.475548 0.847023 I\n0.414838 0.524452 0.152977 I\n0.288674 0.021213 0.685407 I\n0.711326 0.978787 0.314593 I\n0.330773 0.744632 0.908145 I\n0.669227 0.255368 0.091855 I\n",
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"spacegroup": 2
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{
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"structure_string": "Zn16 S16\n1.0\n1.927011 -3.337682 0.000000\n1.927011 3.337682 0.000000\n0.000000 0.000000 50.392951\nZn S\n16 16\ndirect\n0.333333 0.666667 0.625012 Zn\n0.666667 0.333333 0.125013 Zn\n0.000000 0.000000 0.375008 Zn\n0.333333 0.666667 0.062527 Zn\n0.666667 0.333333 0.500008 Zn\n0.333333 0.666667 0.250004 Zn\n0.666667 0.333333 0.312502 Zn\n0.000000 0.000000 0.750003 Zn\n0.666667 0.333333 0.687511 Zn\n0.000000 0.000000 0.187511 Zn\n0.333333 0.666667 0.437516 Zn\n0.333333 0.666667 0.937523 Zn\n0.000000 0.000000 0.562502 Zn\n0.666667 0.333333 0.875003 Zn\n0.333333 0.666667 0.812482 Zn\n0.000000 0.000000 0.000005 Zn\n0.000000 0.000000 0.234352 S\n0.333333 0.666667 0.296855 S\n0.666667 0.333333 0.359367 S\n0.666667 0.333333 0.546866 S\n0.333333 0.666667 0.109367 S\n0.666667 0.333333 0.734352 S\n0.333333 0.666667 0.984324 S\n0.666667 0.333333 0.921905 S\n0.000000 0.000000 0.796850 S\n0.333333 0.666667 0.671867 S\n0.000000 0.000000 0.421865 S\n0.333333 0.666667 0.859314 S\n0.000000 0.000000 0.609363 S\n0.000000 0.000000 0.046909 S\n0.666667 0.333333 0.171868 S\n0.333333 0.666667 0.484365 S\n",
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"formula_full": "Zn16 S16",
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{
"id": "mp-1185021",
"created_at": "2022-09-04T14:46:03.125144Z",
"structure_string": "La1 Pm1 Ru2\n1.0\n0.000000 3.527742 3.527742\n3.527742 0.000000 3.527742\n3.527742 3.527742 0.000000\nLa Pm Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pm\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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{
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