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{
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"results": [
{
"id": "mp-1209265",
"created_at": "2022-09-04T14:46:29.941507Z",
"structure_string": "Rb4 I4 O8\n1.0\n-3.869982 3.869982 7.949851\n3.869982 -3.869982 7.949851\n3.869982 3.869982 -7.949851\nRb I O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Rb\n0.375000 0.625000 0.750000 Rb\n0.375000 0.625000 0.250000 Rb\n0.375000 0.125000 0.750000 Rb\n0.375000 0.125000 0.250000 I\n0.875000 0.125000 0.750000 I\n0.875000 0.125000 0.250000 I\n0.875000 0.625000 0.750000 I\n0.306534 0.291170 0.132665 O\n0.158504 0.173869 0.867335 O\n0.041170 0.408504 0.484635 O\n0.443466 0.958830 0.367335 O\n0.923869 0.556534 0.515365 O\n0.591496 0.076131 0.632665 O\n0.708830 0.841496 0.015365 O\n0.826131 0.693466 0.984635 O\n",
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"elements": [
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"I",
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"volume": 476.25206348493765,
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"formula_full": "Rb4 I4 O8",
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"updated_at": "2021-11-28T01:37:38.636000Z",
"spacegroup": 88
},
{
"id": "mp-720256",
"created_at": "2022-09-04T14:46:30.321808Z",
"structure_string": "Cr4 P8 H56 N12 O36\n1.0\n10.498444 0.000000 0.000000\n0.000000 8.797708 0.000000\n0.000000 1.707308 12.032903\nCr P H N O\n4 8 56 12 36\ndirect\n0.380992 0.883034 0.346843 Cr\n0.880992 0.116966 0.153157 Cr\n0.619008 0.116966 0.653157 Cr\n0.119008 0.883034 0.846843 Cr\n0.650151 0.706148 0.418029 P\n0.150151 0.293852 0.081971 P\n0.349849 0.293852 0.581971 P\n0.849849 0.706148 0.918029 P\n0.487488 0.800711 0.600889 P\n0.987488 0.199289 0.899111 P\n0.512512 0.199289 0.399111 P\n0.012512 0.800711 0.100889 P\n0.395921 0.563496 0.625212 H\n0.895921 0.436504 0.874788 H\n0.604079 0.436504 0.374788 H\n0.104079 0.563496 0.125212 H\n0.223115 0.092895 0.395817 H\n0.723115 0.907105 0.104183 H\n0.776885 0.907105 0.604183 H\n0.276885 0.092895 0.895817 H\n0.139811 0.931249 0.397266 H\n0.639811 0.068751 0.102734 H\n0.860189 0.068751 0.602734 H\n0.360189 0.931249 0.897266 H\n0.172843 0.042371 0.277824 H\n0.672843 0.957629 0.222176 H\n0.827157 0.957629 0.722176 H\n0.327157 0.042371 0.777824 H\n0.339805 0.022972 0.147894 H\n0.839805 0.977028 0.352106 H\n0.660195 0.977028 0.852106 H\n0.160195 0.022972 0.647894 H\n0.280749 0.848810 0.151487 H\n0.780749 0.151190 0.348513 H\n0.719251 0.151190 0.848513 H\n0.219251 0.848810 0.651487 H\n0.433739 0.871385 0.133773 H\n0.933739 0.128615 0.366227 H\n0.566261 0.128615 0.866227 H\n0.066261 0.871385 0.633773 H\n0.317579 0.618553 0.294473 H\n0.817579 0.381447 0.205527 H\n0.682421 0.381447 0.705527 H\n0.182421 0.618553 0.794473 H\n0.293597 0.610622 0.430941 H\n0.793597 0.389378 0.069059 H\n0.706403 0.389378 0.569059 H\n0.206403 0.610622 0.930941 H\n0.185229 0.691665 0.341298 H\n0.685229 0.308335 0.158702 H\n0.814771 0.308335 0.658702 H\n0.314771 0.691665 0.841298 H\n0.030835 0.460848 0.706937 H\n0.530835 0.539152 0.793063 H\n0.969165 0.539152 0.293063 H\n0.469165 0.460848 0.206937 H\n0.156691 0.462479 0.637994 H\n0.656691 0.537521 0.862006 H\n0.843309 0.537521 0.362006 H\n0.343309 0.462479 0.137994 H\n0.929508 0.756260 0.458418 H\n0.429508 0.243740 0.041582 H\n0.070492 0.243740 0.541582 H\n0.570492 0.756260 0.958418 H\n0.030838 0.668270 0.541778 H\n0.530838 0.331730 0.958222 H\n0.969162 0.331730 0.458222 H\n0.469162 0.668270 0.041778 H\n0.207832 0.000574 0.354839 N\n0.707832 0.999426 0.145161 N\n0.792168 0.999426 0.645161 N\n0.292168 0.000574 0.854839 N\n0.357244 0.908151 0.175641 N\n0.857244 0.091849 0.324359 N\n0.642756 0.091849 0.824359 N\n0.142756 0.908151 0.675641 N\n0.280984 0.677166 0.354876 N\n0.780984 0.322834 0.145124 N\n0.719016 0.322834 0.645124 N\n0.219016 0.677166 0.854876 N\n0.542783 0.766966 0.338482 O\n0.042783 0.233034 0.161518 O\n0.457217 0.233034 0.661518 O\n0.957217 0.766966 0.838482 O\n0.778752 0.777830 0.389045 O\n0.278752 0.222170 0.110955 O\n0.221248 0.222170 0.610955 O\n0.721248 0.777830 0.889045 O\n0.656591 0.529363 0.435004 O\n0.156591 0.470637 0.064996 O\n0.343409 0.470637 0.564996 O\n0.843409 0.529363 0.935004 O\n0.616052 0.752646 0.542071 O\n0.116052 0.247354 0.957929 O\n0.383948 0.247354 0.457929 O\n0.883948 0.752646 0.042071 O\n0.389253 0.860578 0.512751 O\n0.889253 0.139422 0.987249 O\n0.610747 0.139422 0.487249 O\n0.110747 0.860578 0.012751 O\n0.524265 0.915027 0.677518 O\n0.024265 0.084973 0.822482 O\n0.475735 0.084973 0.322482 O\n0.975735 0.915027 0.177518 O\n0.435720 0.653724 0.674525 O\n0.935720 0.346276 0.825475 O\n0.564280 0.346276 0.325475 O\n0.064280 0.653724 0.174525 O\n0.090850 0.529797 0.661662 O\n0.590850 0.470203 0.838338 O\n0.909150 0.470203 0.338338 O\n0.409150 0.529797 0.161662 O\n0.015724 0.764186 0.490486 O\n0.515724 0.235814 0.009514 O\n0.984276 0.235814 0.509514 O\n0.484276 0.764186 0.990486 O\n",
"nsites": 116,
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"elements": [
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"P",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O-P",
"density": 1.8770244709024881,
"density_atomic": 0.10437418420177466,
"volume": 1111.385932135771,
"volume_molar": 5.7697607948322585,
"formula_full": "Cr4 P8 H56 N12 O36",
"formula_reduced": "CrP2H14(NO3)3",
"formula_anonymous": "AB2C3D9E14",
"energy": -713.65590888,
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"energy_uncorrected": -676.59590888,
"band_gap": 3.7499,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.726000Z",
"spacegroup": 14
},
{
"id": "mp-1046780",
"created_at": "2022-09-04T14:46:30.381770Z",
"structure_string": "Zn4 Bi4 O10\n1.0\n3.531186 0.000000 0.000000\n-0.057587 7.061216 0.000000\n-0.508878 -0.478789 12.450422\nZn Bi O\n4 4 10\ndirect\n0.500266 0.375197 0.093753 Zn\n0.489513 0.616378 0.883530 Zn\n0.488533 0.878002 0.386555 Zn\n0.512215 0.119328 0.602119 Zn\n0.988648 0.318776 0.376822 Bi\n0.012740 0.726510 0.630897 Bi\n0.983619 0.116918 0.889969 Bi\n0.014473 0.772246 0.136114 Bi\n0.003186 0.481581 0.516336 O\n0.021738 0.073417 0.664945 O\n0.981648 0.696224 0.831556 O\n0.011878 0.435380 0.163315 O\n0.486719 0.312600 0.922845 O\n0.507744 0.666711 0.042910 O\n0.977492 0.863141 0.323726 O\n0.492553 0.168368 0.439628 O\n0.019509 0.050536 0.049865 O\n0.507519 0.828688 0.545114 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Bi-O-Zn",
"density": 6.7265248218143725,
"density_atomic": 0.05798135262988638,
"volume": 310.44463751819984,
"volume_molar": 10.386340585120982,
"formula_full": "Zn4 Bi4 O10",
"formula_reduced": "Zn2Bi2O5",
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"energy": -96.69037474,
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"updated_at": "2021-11-28T01:37:35.831000Z",
"spacegroup": 1
},
{
"id": "mp-698518",
"created_at": "2022-09-04T14:46:30.397957Z",
"structure_string": "Hg8 Te24 H96 C32 N8\n1.0\n22.296233 0.000000 0.000000\n0.000000 10.562152 0.000000\n0.000000 3.924290 10.515071\nHg Te H C N\n8 24 96 32 8\ndirect\n0.464301 0.461988 0.745827 Hg\n0.035699 0.961988 0.245827 Hg\n0.535699 0.538012 0.254173 Hg\n0.964301 0.038012 0.754173 Hg\n0.611648 0.404055 0.600389 Hg\n0.888352 0.904055 0.100389 Hg\n0.388352 0.595945 0.399611 Hg\n0.111648 0.095945 0.899611 Hg\n0.573778 0.350451 0.850930 Te\n0.926222 0.850451 0.350930 Te\n0.426222 0.649549 0.149070 Te\n0.073778 0.149549 0.649070 Te\n0.414028 0.311955 0.580543 Te\n0.085972 0.811955 0.080543 Te\n0.585972 0.688045 0.419457 Te\n0.914028 0.188045 0.919457 Te\n0.477329 0.723192 0.528301 Te\n0.022671 0.223192 0.028301 Te\n0.522671 0.276808 0.471699 Te\n0.977329 0.776808 0.971699 Te\n0.726920 0.360783 0.512277 Te\n0.773080 0.860783 0.012277 Te\n0.273080 0.639217 0.487723 Te\n0.226920 0.139217 0.987723 Te\n0.721142 0.565643 0.274764 Te\n0.778858 0.065643 0.774764 Te\n0.278858 0.434357 0.725236 Te\n0.221142 0.934357 0.225236 Te\n0.359858 0.524823 0.866395 Te\n0.140142 0.024823 0.366395 Te\n0.640142 0.475177 0.133605 Te\n0.859858 0.975177 0.633605 Te\n0.258576 0.755906 0.763179 H\n0.241424 0.255906 0.263179 H\n0.741424 0.244094 0.236821 H\n0.758576 0.744094 0.736821 H\n0.212667 0.863452 0.635700 H\n0.287333 0.363452 0.135700 H\n0.787333 0.136548 0.364300 H\n0.712667 0.636548 0.864300 H\n0.208484 0.878316 0.790541 H\n0.291516 0.378316 0.290541 H\n0.791516 0.121684 0.209459 H\n0.708484 0.621684 0.709459 H\n0.227299 0.107739 0.709348 H\n0.272701 0.607739 0.209348 H\n0.772701 0.892261 0.290652 H\n0.727299 0.392261 0.790652 H\n0.230294 0.102363 0.551146 H\n0.269706 0.602363 0.051146 H\n0.769706 0.897637 0.448854 H\n0.730294 0.397637 0.948854 H\n0.291824 0.175546 0.610738 H\n0.208176 0.675546 0.110738 H\n0.708176 0.824454 0.389262 H\n0.791824 0.324454 0.889262 H\n0.299345 0.971378 0.869274 H\n0.200655 0.471378 0.369274 H\n0.700655 0.028622 0.130726 H\n0.799345 0.528622 0.630726 H\n0.361220 0.027957 0.760421 H\n0.138780 0.527957 0.260421 H\n0.638780 0.972043 0.239579 H\n0.861220 0.472043 0.739579 H\n0.345535 0.849275 0.830315 H\n0.154465 0.349275 0.330315 H\n0.654465 0.150725 0.169685 H\n0.845535 0.650725 0.669685 H\n0.358179 0.029313 0.558190 H\n0.141821 0.529313 0.058190 H\n0.641821 0.970687 0.441810 H\n0.858179 0.470687 0.941810 H\n0.297192 0.953112 0.499470 H\n0.202808 0.453112 0.999470 H\n0.702808 0.046888 0.500530 H\n0.797192 0.546888 0.000530 H\n0.347788 0.848173 0.617469 H\n0.152212 0.348173 0.117469 H\n0.652212 0.151827 0.382531 H\n0.847788 0.651827 0.882531 H\n0.583392 0.999284 0.950599 H\n0.916608 0.499284 0.450599 H\n0.416608 0.000716 0.049401 H\n0.083392 0.500716 0.549401 H\n0.622707 0.840958 0.984030 H\n0.877293 0.340958 0.484030 H\n0.377293 0.159042 0.015970 H\n0.122707 0.659042 0.515970 H\n0.546082 0.840309 0.034710 H\n0.953918 0.340309 0.534710 H\n0.453918 0.159691 0.965290 H\n0.046082 0.659691 0.465290 H\n0.592356 0.686301 0.878874 H\n0.907644 0.186301 0.378874 H\n0.407644 0.313699 0.121126 H\n0.092356 0.813699 0.621126 H\n0.535844 0.738072 0.755399 H\n0.964156 0.238072 0.255399 H\n0.464156 0.261928 0.244601 H\n0.035844 0.761928 0.744601 H\n0.515317 0.694229 0.920403 H\n0.984683 0.194229 0.420403 H\n0.484683 0.305771 0.079597 H\n0.015317 0.805771 0.579597 H\n0.603339 0.059504 0.716382 H\n0.896661 0.559504 0.216382 H\n0.396661 0.940496 0.283618 H\n0.103339 0.440496 0.783618 H\n0.583785 0.936453 0.646143 H\n0.916215 0.436453 0.146143 H\n0.416215 0.063547 0.353857 H\n0.083785 0.563547 0.853857 H\n0.645771 0.905737 0.756941 H\n0.854229 0.405737 0.256941 H\n0.354229 0.094263 0.243059 H\n0.145771 0.594263 0.743059 H\n0.465189 0.901873 0.872362 H\n0.034811 0.401873 0.372362 H\n0.534811 0.098127 0.127638 H\n0.965189 0.598127 0.627638 H\n0.486807 0.952592 0.706816 H\n0.013193 0.452592 0.206816 H\n0.513193 0.047408 0.293184 H\n0.986807 0.547408 0.793184 H\n0.503780 0.060479 0.795512 H\n0.996220 0.560479 0.295512 H\n0.496220 0.939521 0.204488 H\n0.003780 0.439521 0.704488 H\n0.237757 0.856265 0.721866 C\n0.262243 0.356265 0.221866 C\n0.762243 0.143735 0.278134 C\n0.737757 0.643735 0.778134 C\n0.256593 0.097755 0.635095 C\n0.243407 0.597755 0.135095 C\n0.743407 0.902245 0.364905 C\n0.756593 0.402245 0.864905 C\n0.325965 0.951200 0.795752 C\n0.174035 0.451200 0.295752 C\n0.674035 0.048800 0.204248 C\n0.825965 0.548800 0.704248 C\n0.325305 0.946668 0.581354 C\n0.174695 0.446668 0.081354 C\n0.674695 0.053332 0.418646 C\n0.825305 0.553332 0.918646 C\n0.579161 0.892237 0.961329 C\n0.920839 0.392237 0.461329 C\n0.420839 0.107763 0.038671 C\n0.079161 0.607763 0.538671 C\n0.549896 0.739692 0.848543 C\n0.950104 0.239692 0.348543 C\n0.450104 0.260308 0.151457 C\n0.049896 0.760308 0.651457 C\n0.601203 0.951157 0.731701 C\n0.898797 0.451157 0.231701 C\n0.398797 0.048843 0.268299 C\n0.101203 0.548843 0.768299 C\n0.498590 0.955571 0.800587 C\n0.001410 0.455571 0.300587 C\n0.501410 0.044429 0.199413 C\n0.998590 0.544429 0.699413 C\n0.286287 0.961730 0.684324 N\n0.213713 0.461730 0.184324 N\n0.713713 0.038270 0.315676 N\n0.786287 0.538270 0.815676 N\n0.557696 0.884689 0.836866 N\n0.942304 0.384689 0.336866 N\n0.442304 0.115311 0.163134 N\n0.057696 0.615311 0.663134 N\n",
"nsites": 168,
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"elements": [
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"Te",
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"C",
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],
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"density_atomic": 0.06784426860579999,
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"volume_molar": 8.876417837136456,
"formula_full": "Hg8 Te24 H96 C32 N8",
"formula_reduced": "HgTe3H12C4N",
"formula_anonymous": "ABC3D4E12",
"energy": -797.7535029900001,
"energy_per_atom": -4.748532755892858,
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"updated_at": "2021-11-28T01:37:35.842000Z",
"spacegroup": 14
},
{
"id": "mp-755379",
"created_at": "2022-09-04T14:46:30.401299Z",
"structure_string": "Li2 Mn1 V3 O8\n1.0\n5.255478 -2.979940 0.000000\n5.255478 2.979940 0.000000\n3.565805 0.000000 4.877000\nLi Mn V O\n2 1 3 8\ndirect\n0.119989 0.119989 0.119989 Li\n0.501673 0.501673 0.501673 Li\n0.878189 0.878189 0.878189 Mn\n0.007317 0.498014 0.498014 V\n0.498014 0.498014 0.007317 V\n0.498014 0.007317 0.498014 V\n0.259784 0.259784 0.259784 O\n0.247704 0.710092 0.247704 O\n0.247704 0.247704 0.710092 O\n0.710092 0.247704 0.247704 O\n0.294133 0.748933 0.748933 O\n0.748933 0.748933 0.294133 O\n0.748933 0.294133 0.748933 O\n0.739523 0.739523 0.739523 O\n",
"nsites": 14,
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"elements": [
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],
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"formula_full": "Li2 Mn1 V3 O8",
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"spacegroup": 160
},
{
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