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{
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{
"id": "mp-1234213",
"created_at": "2022-09-04T14:41:59.383811Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.217920 0.295083 -2.496741\n-2.273179 9.656248 -1.434397\n0.005767 -0.177153 9.472283\nSr Mg Te O\n6 1 8 22\ndirect\n0.289007 0.998064 0.120964 Sr\n0.726089 0.970449 0.908205 Sr\n0.840002 0.060451 0.345911 Sr\n0.163145 0.926708 0.677423 Sr\n0.313928 0.532158 0.612571 Sr\n0.698106 0.461384 0.368583 Sr\n0.191062 0.230324 0.890186 Mg\n0.051121 0.292654 0.190745 Te\n0.955726 0.682574 0.809050 Te\n0.888575 0.294552 0.671347 Te\n0.015737 0.734920 0.241205 Te\n0.504305 0.696194 0.043122 Te\n0.563904 0.304681 0.947378 Te\n0.538277 0.818563 0.477396 Te\n0.420135 0.181578 0.509714 Te\n0.983174 0.589194 0.628380 O\n0.023639 0.404318 0.370860 O\n0.500634 0.626867 0.451211 O\n0.491026 0.369017 0.516711 O\n0.794869 0.193499 0.132491 O\n0.209572 0.786456 0.892598 O\n0.667017 0.193440 0.701411 O\n0.314902 0.828550 0.307902 O\n0.442352 0.860114 0.635279 O\n0.540575 0.116859 0.374482 O\n0.012762 0.135471 0.654387 O\n0.993309 0.859485 0.402905 O\n0.456246 0.346019 0.100029 O\n0.562913 0.681341 0.865755 O\n0.589359 0.890249 0.117587 O\n0.416996 0.117373 0.888681 O\n0.974353 0.844278 0.093501 O\n0.056260 0.138998 0.001208 O\n0.159660 0.161783 0.313233 O\n0.858448 0.830945 0.730400 O\n0.729853 0.638434 0.176752 O\n0.354626 0.359196 0.802663 O\n",
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{
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"structure_string": "Li4 Cr4 P4 O16\n1.0\n5.601581 0.000000 0.000000\n1.454573 6.140809 0.000000\n1.128743 2.072252 9.048937\nLi Cr P O\n4 4 4 16\ndirect\n0.353867 0.005687 0.757423 Li\n0.808076 0.153753 0.569591 Li\n0.191924 0.846247 0.430409 Li\n0.646133 0.994313 0.242577 Li\n0.690136 0.349940 0.894898 Cr\n0.186025 0.529936 0.725731 Cr\n0.813975 0.470064 0.274269 Cr\n0.309864 0.650060 0.105102 Cr\n0.808480 0.805702 0.946684 P\n0.683760 0.682549 0.570328 P\n0.316240 0.317451 0.429672 P\n0.191520 0.194298 0.053316 P\n0.616120 0.667491 0.931173 O\n0.069544 0.715021 0.881849 O\n0.165287 0.215253 0.886333 O\n0.702857 0.044508 0.862196 O\n0.866806 0.825383 0.583673 O\n0.780348 0.439232 0.661054 O\n0.414341 0.771352 0.630134 O\n0.334583 0.311621 0.595356 O\n0.665417 0.688379 0.404644 O\n0.585659 0.228648 0.369866 O\n0.219652 0.560768 0.338946 O\n0.133194 0.174617 0.416327 O\n0.297143 0.955492 0.137804 O\n0.834713 0.784747 0.113667 O\n0.930456 0.284979 0.118151 O\n0.383880 0.332509 0.068827 O\n",
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},
{
"id": "mp-771033",
"created_at": "2022-09-04T14:41:59.399875Z",
"structure_string": "Tb8 W4 O24\n1.0\n5.306001 0.000000 0.000000\n0.000000 9.184155 0.000000\n0.000000 0.000000 10.039810\nTb W O\n8 4 24\ndirect\n0.020020 0.396743 0.034778 Tb\n0.037603 0.280860 0.628727 Tb\n0.462397 0.719140 0.128727 Tb\n0.479980 0.603257 0.534778 Tb\n0.520020 0.103257 0.965222 Tb\n0.537603 0.219140 0.371273 Tb\n0.962397 0.780860 0.871273 Tb\n0.979980 0.896743 0.465222 Tb\n0.039542 0.004502 0.152126 W\n0.460458 0.995498 0.652126 W\n0.539542 0.495498 0.847874 W\n0.960458 0.504502 0.347874 W\n0.084405 0.656301 0.469637 O\n0.174990 0.547596 0.202627 O\n0.181835 0.861822 0.680920 O\n0.192305 0.859964 0.264162 O\n0.230560 0.385931 0.432760 O\n0.251269 0.089758 0.506846 O\n0.248731 0.910242 0.006846 O\n0.269440 0.614069 0.932760 O\n0.307695 0.140036 0.764162 O\n0.318165 0.138178 0.180920 O\n0.325010 0.452404 0.702627 O\n0.415595 0.343699 0.969637 O\n0.584405 0.843699 0.530363 O\n0.674990 0.952404 0.797373 O\n0.681835 0.638178 0.319080 O\n0.692305 0.640036 0.735838 O\n0.730560 0.114069 0.567240 O\n0.751269 0.410243 0.493154 O\n0.748731 0.589758 0.993154 O\n0.769440 0.885931 0.067240 O\n0.807695 0.359964 0.235838 O\n0.818165 0.361822 0.819080 O\n0.825010 0.047596 0.297373 O\n0.915595 0.156301 0.030363 O\n",
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],
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"spacegroup": 19
},
{
"id": "mp-571170",
"created_at": "2022-09-04T14:41:59.406368Z",
"structure_string": "H64 Ru2 C16 N8 Cl14\n1.0\n8.849932 0.000000 0.000000\n0.000000 10.269514 0.000000\n0.000000 0.000000 12.931755\nH Ru C N Cl\n64 2 16 8 14\ndirect\n0.898881 0.029985 0.340895 H\n0.019582 0.760738 0.339931 H\n0.791991 0.116871 0.672757 H\n0.401150 0.152705 0.016533 H\n0.025241 0.863171 0.239617 H\n0.401150 0.847295 0.983467 H\n0.109869 0.413417 0.054615 H\n0.452607 0.662571 0.751978 H\n0.178362 0.982753 0.660847 H\n0.821638 0.517247 0.160847 H\n0.208009 0.383129 0.172757 H\n0.664130 0.301891 0.772175 H\n0.608953 0.426605 0.393495 H\n0.694248 0.730244 0.588353 H\n0.019582 0.239262 0.660069 H\n0.547648 0.676620 0.059475 H\n0.305752 0.769756 0.088353 H\n0.598850 0.652705 0.483467 H\n0.598850 0.347295 0.516533 H\n0.890131 0.913417 0.445385 H\n0.980418 0.739262 0.839931 H\n0.208009 0.616871 0.827243 H\n0.547393 0.837429 0.251978 H\n0.732245 0.639395 0.826502 H\n0.664130 0.698109 0.227825 H\n0.452352 0.176620 0.440525 H\n0.636111 0.177627 0.926366 H\n0.732245 0.360605 0.173498 H\n0.391047 0.073395 0.893495 H\n0.391047 0.926605 0.106505 H\n0.898881 0.970015 0.659105 H\n0.636111 0.822373 0.073634 H\n0.267755 0.139395 0.673498 H\n0.178362 0.017247 0.339153 H\n0.109869 0.586583 0.945385 H\n0.363889 0.677627 0.573634 H\n0.824693 0.401735 0.055942 H\n0.267755 0.860605 0.326502 H\n0.452607 0.337429 0.248022 H\n0.305752 0.230244 0.911647 H\n0.175307 0.098265 0.555942 H\n0.335870 0.801891 0.727825 H\n0.101119 0.529985 0.159105 H\n0.608953 0.573395 0.606505 H\n0.462625 0.679924 0.234776 H\n0.025241 0.136829 0.760383 H\n0.175307 0.901735 0.444058 H\n0.974759 0.363171 0.260383 H\n0.335870 0.198109 0.272175 H\n0.363889 0.322373 0.426366 H\n0.547648 0.323380 0.940525 H\n0.821638 0.482753 0.839153 H\n0.824693 0.598265 0.944058 H\n0.694248 0.269756 0.411647 H\n0.537375 0.820076 0.734776 H\n0.974759 0.636829 0.739617 H\n0.980418 0.260738 0.160069 H\n0.890131 0.086583 0.554615 H\n0.547393 0.162571 0.748022 H\n0.537375 0.179924 0.265224 H\n0.791991 0.883129 0.327243 H\n0.101119 0.470015 0.840895 H\n0.452352 0.823380 0.559475 H\n0.462625 0.320076 0.765224 H\n0.919561 0.000000 0.000000 Ru\n0.080439 0.500000 0.500000 Ru\n0.400851 0.167363 0.932800 C\n0.444804 0.244203 0.288948 C\n0.555196 0.744203 0.211052 C\n0.173000 0.085882 0.639931 C\n0.599149 0.332637 0.432800 C\n0.107309 0.426731 0.138485 C\n0.892691 0.073269 0.638485 C\n0.892691 0.926731 0.361515 C\n0.107309 0.573269 0.861515 C\n0.827000 0.414118 0.139931 C\n0.555196 0.255797 0.788948 C\n0.400851 0.832637 0.067200 C\n0.599149 0.667363 0.567200 C\n0.173000 0.914118 0.360069 C\n0.444804 0.755797 0.711052 C\n0.827000 0.585882 0.860069 C\n0.455948 0.267861 0.401995 N\n0.544052 0.767861 0.098005 N\n0.544052 0.232139 0.901995 N\n0.971263 0.640834 0.820178 N\n0.028737 0.140834 0.679822 N\n0.971263 0.359166 0.179822 N\n0.028737 0.859166 0.320178 N\n0.455948 0.732139 0.598005 N\n0.105804 0.924598 0.880129 Cl\n0.724949 0.074015 0.114295 Cl\n0.894196 0.575402 0.380129 Cl\n0.105804 0.075402 0.119871 Cl\n0.275051 0.574015 0.385705 Cl\n0.075187 0.290159 0.415689 Cl\n0.075187 0.709841 0.584311 Cl\n0.511614 0.000000 0.500000 Cl\n0.488386 0.500000 0.000000 Cl\n0.924813 0.790159 0.084311 Cl\n0.275051 0.425985 0.614295 Cl\n0.924813 0.209841 0.915689 Cl\n0.724949 0.925985 0.885705 Cl\n0.894196 0.424598 0.619871 Cl\n",
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{
"id": "mp-1047959",
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"structure_string": "Be12 Si12 W8 O48\n1.0\n7.806280 0.000000 0.000000\n0.000000 8.178865 0.000000\n0.000000 8.185117 14.121131\nBe Si W O\n12 12 8 48\ndirect\n0.645663 0.671540 0.261295 Be\n0.851722 0.018679 0.900437 Be\n0.351722 0.981321 0.599563 Be\n0.148278 0.981321 0.099563 Be\n0.648278 0.018679 0.400437 Be\n0.354371 0.698750 0.912059 Be\n0.854371 0.301250 0.587941 Be\n0.645629 0.301250 0.087941 Be\n0.145629 0.698750 0.412059 Be\n0.854337 0.671540 0.761295 Be\n0.354337 0.328460 0.738705 Be\n0.145663 0.328460 0.238705 Be\n0.266635 0.666749 0.264675 Si\n0.766635 0.333251 0.235325 Si\n0.733365 0.333251 0.735325 Si\n0.233365 0.666749 0.764675 Si\n0.770497 0.694376 0.416557 Si\n0.270497 0.305624 0.083443 Si\n0.229503 0.305624 0.583443 Si\n0.729503 0.694376 0.916557 Si\n0.266810 0.030008 0.402335 Si\n0.766810 0.969992 0.097665 Si\n0.733190 0.969992 0.597665 Si\n0.233190 0.030008 0.902335 Si\n0.047447 0.659466 0.589002 W\n0.452553 0.659466 0.089002 W\n0.952553 0.340534 0.410998 W\n0.547447 0.340534 0.910998 W\n0.946454 0.325469 0.923404 W\n0.446454 0.674531 0.576596 W\n0.053546 0.674531 0.076596 W\n0.553546 0.325469 0.423404 W\n0.367772 0.213371 0.540375 O\n0.456657 0.592638 0.313145 O\n0.956657 0.407362 0.186855 O\n0.543343 0.407362 0.686855 O\n0.043343 0.592638 0.813145 O\n0.959413 0.724122 0.451957 O\n0.459413 0.275878 0.048043 O\n0.040587 0.275878 0.548043 O\n0.540587 0.724122 0.951957 O\n0.460643 0.120261 0.390122 O\n0.960643 0.879739 0.109878 O\n0.539357 0.879739 0.609878 O\n0.366949 0.213562 0.855256 O\n0.866949 0.786438 0.644744 O\n0.633051 0.786438 0.144744 O\n0.133051 0.213562 0.355256 O\n0.867772 0.786629 0.959625 O\n0.039357 0.120261 0.890122 O\n0.132228 0.213371 0.040375 O\n0.632228 0.786629 0.459625 O\n0.743025 0.098647 0.977302 O\n0.870918 0.418144 0.645549 O\n0.629082 0.418144 0.145549 O\n0.129082 0.581856 0.354451 O\n0.758685 0.114019 0.311081 O\n0.258685 0.885981 0.188919 O\n0.241315 0.885981 0.688919 O\n0.741315 0.114019 0.811081 O\n0.755313 0.759097 0.307461 O\n0.255313 0.240903 0.192539 O\n0.244687 0.240903 0.692539 O\n0.744687 0.759097 0.807461 O\n0.253239 0.879416 0.368274 O\n0.753239 0.120584 0.131726 O\n0.746761 0.120584 0.631726 O\n0.246761 0.879416 0.868274 O\n0.738362 0.442231 0.300612 O\n0.238362 0.557769 0.199388 O\n0.261638 0.557769 0.699388 O\n0.761638 0.442231 0.800612 O\n0.752546 0.453628 0.473045 O\n0.252546 0.546372 0.026955 O\n0.247454 0.546372 0.526955 O\n0.747454 0.453628 0.973045 O\n0.756975 0.098647 0.477302 O\n0.256975 0.901353 0.022698 O\n0.243025 0.901353 0.522698 O\n0.370918 0.581856 0.854451 O\n",
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{
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.271000Z",
"spacegroup": 62
},
{
"id": "mp-779594",
"created_at": "2022-09-04T14:41:59.427152Z",
"structure_string": "Zn16 As16 O56\n1.0\n5.277820 0.000000 0.000000\n0.000000 14.142686 0.000000\n0.000000 0.000000 16.968316\nZn As O\n16 16 56\ndirect\n0.089371 0.450711 0.085947 Zn\n0.089371 0.049289 0.585947 Zn\n0.089371 0.450711 0.414053 Zn\n0.089371 0.049289 0.914053 Zn\n0.313352 0.246143 0.156174 Zn\n0.313352 0.246143 0.343826 Zn\n0.313352 0.253857 0.656174 Zn\n0.313352 0.253857 0.843826 Zn\n0.686648 0.746143 0.156174 Zn\n0.686648 0.746143 0.343826 Zn\n0.686648 0.753857 0.656174 Zn\n0.686648 0.753857 0.843826 Zn\n0.910629 0.950711 0.085947 Zn\n0.910629 0.950711 0.414053 Zn\n0.910629 0.549289 0.585947 Zn\n0.910629 0.549289 0.914053 Zn\n0.033008 0.058553 0.250000 As\n0.033008 0.441447 0.750000 As\n0.177660 0.848244 0.250000 As\n0.177660 0.651756 0.750000 As\n0.421479 0.641395 0.004147 As\n0.421479 0.641395 0.495853 As\n0.421479 0.858605 0.504147 As\n0.421479 0.858605 0.995853 As\n0.578521 0.141395 0.004147 As\n0.578521 0.141395 0.495853 As\n0.578521 0.358605 0.504147 As\n0.578521 0.358605 0.995853 As\n0.822340 0.348244 0.250000 As\n0.822340 0.151756 0.750000 As\n0.966992 0.558553 0.250000 As\n0.966992 0.941447 0.750000 As\n0.008118 0.831565 0.164854 O\n0.008118 0.831565 0.335146 O\n0.008118 0.668435 0.664854 O\n0.008118 0.668435 0.835146 O\n0.134941 0.547422 0.165918 O\n0.134941 0.547422 0.334082 O\n0.134941 0.952578 0.665918 O\n0.134941 0.952578 0.834082 O\n0.195447 0.944819 0.004612 O\n0.195447 0.555181 0.504612 O\n0.195447 0.944819 0.495388 O\n0.195447 0.555181 0.995388 O\n0.191292 0.164230 0.250000 O\n0.191292 0.335770 0.750000 O\n0.278182 0.531897 0.750000 O\n0.278182 0.968103 0.250000 O\n0.244016 0.750000 0.000000 O\n0.244016 0.750000 0.500000 O\n0.400031 0.139619 0.086360 O\n0.400031 0.139619 0.413640 O\n0.400031 0.360381 0.586360 O\n0.400031 0.360381 0.913640 O\n0.391218 0.139102 0.579170 O\n0.391218 0.360898 0.079170 O\n0.391218 0.139102 0.920830 O\n0.391218 0.360898 0.420830 O\n0.455894 0.786743 0.250000 O\n0.455894 0.713257 0.750000 O\n0.544106 0.213257 0.750000 O\n0.544106 0.286743 0.250000 O\n0.608782 0.639102 0.579170 O\n0.608782 0.860898 0.079170 O\n0.608782 0.639102 0.920830 O\n0.608782 0.860898 0.420830 O\n0.599970 0.639619 0.086360 O\n0.599970 0.639619 0.413640 O\n0.599970 0.860381 0.586360 O\n0.599970 0.860381 0.913640 O\n0.755984 0.250000 0.000000 O\n0.755984 0.250000 0.500000 O\n0.721818 0.031897 0.750000 O\n0.721818 0.468103 0.250000 O\n0.808708 0.664230 0.250000 O\n0.808708 0.835770 0.750000 O\n0.804553 0.444819 0.004612 O\n0.804553 0.055181 0.504612 O\n0.804553 0.055181 0.995388 O\n0.804553 0.444819 0.495388 O\n0.865058 0.047422 0.165918 O\n0.865058 0.047422 0.334082 O\n0.865058 0.452578 0.665918 O\n0.865058 0.452578 0.834082 O\n0.991882 0.331565 0.164854 O\n0.991882 0.331565 0.335146 O\n0.991882 0.168435 0.664854 O\n0.991882 0.168435 0.835146 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Zn",
"As",
"O"
],
"chemical_system": "As-O-Zn",
"density": 4.11838754195602,
"density_atomic": 0.0694796232831873,
"volume": 1266.5583928301792,
"volume_molar": 8.667491957253084,
"formula_full": "Zn16 As16 O56",
"formula_reduced": "Zn2As2O7",
"formula_anonymous": "A2B2C7",
"energy": -525.61669553,
"energy_per_atom": -5.972916994659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.14469553,
"band_gap": 2.1387,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.188000Z",
"spacegroup": 57
}
]
}