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{
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"results": [
{
"id": "mp-4961",
"created_at": "2022-09-04T14:45:58.981170Z",
"structure_string": "Na2 Hg1 O2\n1.0\n-1.734353 1.734353 6.759345\n1.734353 -1.734353 6.759345\n1.734353 1.734353 -6.759345\nNa Hg O\n2 1 2\ndirect\n0.676471 0.676471 0.000000 Na\n0.323529 0.323529 0.000000 Na\n0.000000 0.000000 0.000000 Hg\n0.851067 0.851067 0.000000 O\n0.148933 0.148933 0.000000 O\n",
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{
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"structure_string": "Rb16 Na16 Si8 O32\n1.0\n9.928733 0.000000 0.000000\n0.000000 11.045437 0.000000\n0.000000 0.000000 11.269671\nRb Na Si O\n16 16 8 32\ndirect\n0.640161 0.150508 0.636535 Rb\n0.140161 0.349492 0.363465 Rb\n0.298392 0.937171 0.035556 Rb\n0.701608 0.437171 0.464444 Rb\n0.798392 0.562829 0.964444 Rb\n0.359839 0.650508 0.863465 Rb\n0.640161 0.349492 0.136535 Rb\n0.140161 0.150508 0.863465 Rb\n0.859839 0.849492 0.136535 Rb\n0.298392 0.562829 0.535556 Rb\n0.701608 0.062829 0.964444 Rb\n0.359839 0.849492 0.363465 Rb\n0.201608 0.062829 0.535556 Rb\n0.201608 0.437171 0.035556 Rb\n0.798392 0.937171 0.464444 Rb\n0.859839 0.650508 0.636535 Rb\n0.033148 0.749275 0.906389 Na\n0.966852 0.250725 0.093611 Na\n0.908153 0.951263 0.746508 Na\n0.033148 0.750725 0.406389 Na\n0.908153 0.548737 0.246508 Na\n0.591847 0.048737 0.246508 Na\n0.408153 0.548737 0.253492 Na\n0.091847 0.048737 0.253492 Na\n0.533148 0.749275 0.593611 Na\n0.091847 0.451263 0.753492 Na\n0.466852 0.249275 0.906389 Na\n0.466852 0.250725 0.406389 Na\n0.533148 0.750725 0.093611 Na\n0.591847 0.451263 0.746508 Na\n0.966852 0.249275 0.593611 Na\n0.408153 0.951263 0.753492 Na\n0.157661 0.804425 0.682173 Si\n0.342339 0.304425 0.682173 Si\n0.157661 0.695575 0.182173 Si\n0.657661 0.695575 0.317827 Si\n0.657661 0.804425 0.817827 Si\n0.342339 0.195575 0.182173 Si\n0.842339 0.304425 0.817827 Si\n0.842339 0.195575 0.317827 Si\n0.841866 0.105982 0.197870 O\n0.878125 0.163226 0.773915 O\n0.460781 0.148056 0.088368 O\n0.158134 0.605982 0.302130 O\n0.190666 0.310428 0.619312 O\n0.039219 0.851944 0.588368 O\n0.309334 0.689572 0.119312 O\n0.690666 0.310428 0.880688 O\n0.960781 0.351944 0.911632 O\n0.378125 0.336774 0.226085 O\n0.690666 0.189572 0.380688 O\n0.809334 0.810428 0.880688 O\n0.460781 0.351944 0.588368 O\n0.960781 0.148056 0.411632 O\n0.841866 0.394018 0.697870 O\n0.539219 0.851944 0.911632 O\n0.658134 0.605982 0.197870 O\n0.378125 0.163226 0.726085 O\n0.158134 0.894018 0.802130 O\n0.658134 0.894018 0.697870 O\n0.878125 0.336774 0.273915 O\n0.309334 0.810428 0.619312 O\n0.341866 0.394018 0.802130 O\n0.621875 0.663226 0.773915 O\n0.121875 0.836774 0.226085 O\n0.190666 0.189572 0.119312 O\n0.341866 0.105982 0.302130 O\n0.539219 0.648056 0.411632 O\n0.039219 0.648056 0.088368 O\n0.809334 0.689572 0.380688 O\n0.621875 0.836774 0.273915 O\n0.121875 0.663226 0.726085 O\n",
"nsites": 72,
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"elements": [
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"volume": 1235.9132053545848,
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"formula_full": "Rb16 Na16 Si8 O32",
"formula_reduced": "Rb2Na2SiO4",
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"energy": -406.71365949,
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"spacegroup": 61
},
{
"id": "mp-1234119",
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"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.128737 3.734876 5.637335\n4.742964 -1.133700 5.518201\n4.116752 1.283979 -6.173609\nMg Al H O\n1 4 12 12\ndirect\n0.568186 0.431778 0.527678 Mg\n0.475555 0.850428 0.292046 Al\n0.518240 0.133081 0.698812 Al\n-0.008783 0.679288 0.631892 Al\n0.006531 0.309610 0.356193 Al\n0.911384 0.994537 0.523556 H\n0.037632 0.956509 0.284210 H\n0.503857 0.489017 0.829064 H\n0.475693 0.513943 0.136205 H\n-0.038137 0.612656 0.244236 H\n0.019312 0.375399 0.731189 H\n0.215391 0.117815 0.171667 H\n0.751227 0.855266 0.785550 H\n0.441892 0.877475 0.932442 H\n0.503244 0.211264 0.033019 H\n0.938219 0.332635 0.971548 H\n0.040745 0.635365 0.985647 H\n0.848804 0.908551 0.545741 O\n0.146486 0.075631 0.452990 O\n0.402401 0.388509 0.639169 O\n0.590195 0.588631 0.344757 O\n0.919349 0.560935 0.314700 O\n0.085881 0.424074 0.679211 O\n0.418926 0.116277 0.346778 O\n0.558840 0.878868 0.619224 O\n0.363027 0.797082 0.943029 O\n0.636365 0.173683 0.049627 O\n0.902171 0.228271 0.011136 O\n0.091051 0.751870 0.977292 O\n",
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"density": 2.188331741476253,
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"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
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"energy": -171.51289507,
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"updated_at": "2021-11-28T01:37:13.354000Z",
"spacegroup": 1
},
{
"id": "mp-1518224",
"created_at": "2022-09-04T14:46:06.076821Z",
"structure_string": "Ca8 Y4 Bi4 O24\n1.0\n8.387248 0.000000 -0.000000\n-0.000000 8.387248 0.000000\n0.000000 0.000000 8.387248\nCa Y Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 -0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Y\n0.250000 0.750000 0.750000 Y\n0.750000 0.250000 0.750000 Y\n0.750000 0.750000 0.250000 Y\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.204397 0.310637 0.507491 O\n0.204397 0.689363 0.492509 O\n0.795603 0.310637 0.492509 O\n0.795603 0.689363 0.507491 O\n0.310637 0.507491 0.204397 O\n0.689363 0.492509 0.204397 O\n0.310637 0.492509 0.795603 O\n0.689363 0.507491 0.795603 O\n0.507491 0.204397 0.310637 O\n0.492509 0.204397 0.689363 O\n0.492509 0.795603 0.310637 O\n0.507491 0.795603 0.689363 O\n0.295603 0.189363 0.992509 O\n0.295603 0.810637 0.007491 O\n0.704397 0.189363 0.007491 O\n0.704397 0.810637 0.992509 O\n0.189363 0.992509 0.295603 O\n0.810637 0.007491 0.295603 O\n0.189363 0.007491 0.704397 O\n0.810637 0.992509 0.704397 O\n0.992509 0.295603 0.189363 O\n0.007491 0.295603 0.810637 O\n0.007491 0.704397 0.189363 O\n0.992509 0.704397 0.810637 O\n",
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"formula_full": "Ca8 Y4 Bi4 O24",
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"spacegroup": 201
},
{
"id": "mp-4453",
"created_at": "2022-09-04T14:46:05.402948Z",
"structure_string": "Tl3 N3 O6\n1.0\n2.851692 -4.939276 0.000000\n2.851692 4.939276 0.000000\n0.000000 0.000000 7.573274\nTl N O\n3 3 6\ndirect\n0.000000 0.701921 0.666667 Tl\n0.701921 0.000000 0.333333 Tl\n0.298079 0.298079 0.000000 Tl\n0.694508 0.000000 0.833333 N\n0.000000 0.694508 0.166667 N\n0.305492 0.305492 0.500000 N\n0.882112 0.515851 0.047959 O\n0.484149 0.366261 0.381293 O\n0.633739 0.117888 0.714626 O\n0.366261 0.484149 0.618707 O\n0.515851 0.882112 0.952041 O\n0.117888 0.633739 0.285374 O\n",
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],
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"volume": 213.34357946874138,
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"formula_full": "Tl3 N3 O6",
"formula_reduced": "TlNO2",
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{
"id": "mp-34210",
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"structure_string": "Al4 Zn2 O8\n1.0\n-2.855159 2.916751 4.113595\n2.855159 -2.916751 4.113595\n2.855159 2.916751 -4.113595\nAl Zn O\n4 2 8\ndirect\n0.885312 0.135312 0.750000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.114688 0.864688 0.250000 Al\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.263486 0.268033 0.995454 O\n0.757318 0.272424 0.015106 O\n0.772579 0.268033 0.504546 O\n0.757318 0.742213 0.484894 O\n0.242682 0.257787 0.515106 O\n0.227421 0.731967 0.495454 O\n0.242682 0.727576 0.984894 O\n0.736514 0.731967 0.004546 O\n",
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"formula_full": "Al4 Zn2 O8",
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},
{
"id": "mp-758596",
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"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.732473 0.000035 -0.000033\n0.000035 5.732419 0.000000\n-0.000046 0.000000 8.063755\nLi Fe Si O\n4 4 4 16\ndirect\n0.000000 0.220772 0.999998 Li\n0.000001 0.779225 0.499996 Li\n0.220782 0.000002 0.250002 Li\n0.779220 0.000003 0.750001 Li\n0.500049 0.774520 0.500055 Fe\n0.774543 0.500057 0.749957 Fe\n0.225429 0.499948 0.249950 Fe\n0.499950 0.225448 0.000050 Fe\n0.256432 0.256426 0.625002 Si\n0.256462 0.743550 0.875000 Si\n0.743546 0.256451 0.374999 Si\n0.743560 0.743571 0.124999 Si\n0.982542 0.258389 0.260479 O\n0.982526 0.741631 0.239541 O\n0.258397 0.982550 0.989516 O\n0.258370 0.017475 0.510454 O\n0.741614 0.017458 0.489516 O\n0.741624 0.982530 0.010455 O\n0.017483 0.258367 0.739547 O\n0.017464 0.741621 0.760486 O\n0.259348 0.494862 0.501268 O\n0.259306 0.505156 0.998668 O\n0.505157 0.259309 0.251327 O\n0.505129 0.740647 0.248725 O\n0.494868 0.259355 0.748735 O\n0.494849 0.740701 0.751338 O\n0.740703 0.494842 0.498663 O\n0.740645 0.505132 0.001270 O\n",
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],
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"volume": 264.9825461664162,
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"formula_full": "Li4 Fe4 Si4 O16",
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"spacegroup": 95
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{
"id": "mp-24476",
"created_at": "2022-09-04T14:46:06.053646Z",
"structure_string": "Mn4 H24 C8 O24\n1.0\n7.366339 0.000000 0.000000\n0.000000 8.948551 0.000000\n0.000000 1.232830 9.591055\nMn H C O\n4 24 8 24\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.647267 0.465858 0.282157 H\n0.147267 0.534142 0.217843 H\n0.352733 0.534142 0.717843 H\n0.852733 0.465858 0.782157 H\n0.097727 0.696658 0.260741 H\n0.402273 0.696658 0.760741 H\n0.902273 0.303342 0.739259 H\n0.897019 0.205158 0.492916 H\n0.717562 0.937028 0.771061 H\n0.217562 0.062972 0.728939 H\n0.282438 0.062972 0.228939 H\n0.782438 0.937028 0.271061 H\n0.397019 0.794842 0.007084 H\n0.102981 0.794842 0.507084 H\n0.602981 0.205158 0.992916 H\n0.974055 0.328370 0.108174 H\n0.608537 0.769094 0.041148 H\n0.891463 0.769094 0.541148 H\n0.391463 0.230906 0.958852 H\n0.597727 0.303342 0.239259 H\n0.525945 0.328370 0.608174 H\n0.474055 0.671630 0.391826 H\n0.025945 0.671630 0.891826 H\n0.108537 0.230906 0.458852 H\n0.114100 0.325683 0.066929 C\n0.614100 0.674317 0.433071 C\n0.885900 0.674317 0.933071 C\n0.385900 0.325683 0.566929 C\n0.284340 0.959040 0.778354 C\n0.215660 0.959040 0.278354 C\n0.784340 0.040960 0.721646 C\n0.715660 0.040960 0.221646 C\n0.339096 0.210771 0.509232 O\n0.839096 0.789229 0.990768 O\n0.660904 0.789229 0.490768 O\n0.160904 0.210771 0.009232 O\n0.515527 0.271049 0.935389 O\n0.015527 0.728951 0.564611 O\n0.484473 0.728951 0.064611 O\n0.216273 0.436724 0.081418 O\n0.261227 0.909399 0.402688 O\n0.238773 0.909399 0.902688 O\n0.738773 0.090601 0.597312 O\n0.599050 0.103100 0.292447 O\n0.099050 0.896900 0.207553 O\n0.400950 0.896900 0.707553 O\n0.716273 0.563276 0.418582 O\n0.761227 0.090601 0.097312 O\n0.889256 0.411313 0.703105 O\n0.389256 0.588687 0.796895 O\n0.110744 0.588687 0.296895 O\n0.610744 0.411313 0.203105 O\n0.783727 0.563276 0.918582 O\n0.283727 0.436724 0.581418 O\n0.984473 0.271049 0.435389 O\n0.900950 0.103100 0.792447 O\n",
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{
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O\n0.989944 0.720371 0.524265 O\n0.489944 0.524265 0.803895 O\n0.489944 0.279629 0.475735 O\n0.717188 0.895743 0.295083 O\n0.717188 0.399340 0.104257 O\n0.217188 0.104257 0.704917 O\n0.717188 0.704917 0.600660 O\n0.217188 0.600660 0.895743 O\n0.217188 0.295083 0.399340 O\n",
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"updated_at": "2021-11-28T01:37:15.209000Z",
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{
"id": "mp-28593",
"created_at": "2022-09-04T14:46:07.807565Z",
"structure_string": "Li3 Br1 O1\n1.0\n4.005866 0.000000 0.000000\n0.000000 4.005866 0.000000\n0.000000 0.000000 4.005866\nLi Br O\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 O\n",
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{
"id": "mp-776296",
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n-0.000019 -0.000024 4.996429\n6.462491 0.000743 -0.000024\n0.001078 9.453100 -0.000046\nLi Mn P O\n4 4 4 16\ndirect\n0.023138 0.250058 0.670245 Li\n0.476599 0.249980 0.170193 Li\n0.976768 0.750033 0.329807 Li\n0.523245 0.749951 0.829798 Li\n0.999884 0.500111 0.000049 Mn\n0.500032 0.499772 0.499752 Mn\n0.000112 0.000076 0.999885 Mn\n0.500209 0.999980 0.500121 Mn\n0.979420 0.250003 0.320720 P\n0.520562 0.250056 0.820733 P\n0.020649 0.749937 0.679265 P\n0.479352 0.749987 0.179282 P\n0.926865 0.250059 0.155372 O\n0.573193 0.250105 0.655381 O\n0.426841 0.749931 0.344643 O\n0.073179 0.749886 0.844637 O\n0.284854 0.250037 0.358909 O\n0.215127 0.250071 0.858906 O\n0.715204 0.749915 0.641101 O\n0.784792 0.749939 0.141108 O\n0.848866 0.051451 0.379426 O\n0.651084 0.051467 0.879412 O\n0.848894 0.448466 0.379421 O\n0.651134 0.448488 0.879455 O\n0.348727 0.551561 0.120583 O\n0.151307 0.551543 0.620552 O\n0.348805 0.948569 0.120613 O\n0.151157 0.948566 0.620630 O\n",
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{
"id": "mp-752466",
"created_at": "2022-09-04T14:45:59.966284Z",
"structure_string": "Li4 Mn4 C6 O18\n1.0\n0.000012 5.098113 3.486490\n-4.874935 -5.098419 3.486921\n4.874937 -5.098408 3.486939\nLi Mn C O\n4 4 6 18\ndirect\n0.843882 0.421946 0.421940 Li\n0.843889 0.921947 0.921956 Li\n0.578146 0.039074 0.539076 Li\n0.578198 0.539086 0.039080 Li\n0.186732 0.628452 0.128444 Mn\n0.756901 0.343319 0.843329 Mn\n0.186551 0.128424 0.628426 Mn\n0.757071 0.843373 0.343374 Mn\n0.204976 0.852418 0.352419 C\n0.204908 0.352431 0.852428 C\n0.422702 0.413045 0.413065 C\n0.422692 0.913063 0.913044 C\n0.826232 0.211450 0.211467 C\n0.826229 0.711466 0.711449 C\n0.015531 0.757711 0.257712 O\n0.015479 0.257720 0.757718 O\n0.220931 0.421146 0.421173 O\n0.220922 0.921175 0.921146 O\n0.842300 0.110523 0.110577 O\n0.842303 0.610579 0.610523 O\n0.182970 0.951664 0.451661 O\n0.182948 0.451683 0.951686 O\n0.403533 0.841449 0.341448 O\n0.403438 0.341433 0.841432 O\n0.524217 0.292291 0.523543 O\n0.524199 0.792287 0.023512 O\n0.815946 0.146569 0.377841 O\n0.815897 0.646565 0.877811 O\n0.524214 0.023540 0.792294 O\n0.524213 0.523513 0.292292 O\n0.815945 0.877843 0.646571 O\n0.815901 0.377811 0.146561 O\n",
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"formula_full": "Li4 Mn4 C6 O18",
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}
]
}