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{
"count": 146323,
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"results": [
{
"id": "mp-696056",
"created_at": "2022-09-04T14:42:12.842639Z",
"structure_string": "K4 H8 Pt2 C12 S12 N12 O4\n1.0\n11.322091 0.000000 0.000000\n0.000000 7.414152 0.000000\n0.000000 1.959602 11.297948\nK H Pt C S N O\n4 8 2 12 12 12 4\ndirect\n0.346857 0.893654 0.499993 K\n0.846857 0.606346 0.500007 K\n0.653143 0.106346 0.500007 K\n0.153143 0.393654 0.499993 K\n0.408771 0.377965 0.450428 H\n0.908771 0.122035 0.549572 H\n0.591229 0.622035 0.549572 H\n0.091229 0.877965 0.450428 H\n0.423346 0.300881 0.584263 H\n0.923346 0.199119 0.415737 H\n0.576654 0.699119 0.415737 H\n0.076654 0.800881 0.584263 H\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.324563 0.563769 0.766224 C\n0.824563 0.936231 0.233776 C\n0.675437 0.436231 0.233776 C\n0.175437 0.063769 0.766224 C\n0.406508 0.654637 0.238572 C\n0.906508 0.845363 0.761428 C\n0.593492 0.345363 0.761428 C\n0.093492 0.154637 0.238572 C\n0.440537 0.169055 0.220524 C\n0.940537 0.330945 0.779476 C\n0.559463 0.830945 0.779476 C\n0.059463 0.669055 0.220524 C\n0.320962 0.624486 0.898696 S\n0.820962 0.875514 0.101304 S\n0.679038 0.375514 0.101304 S\n0.179038 0.124486 0.898696 S\n0.479240 0.743746 0.117003 S\n0.979240 0.756254 0.882997 S\n0.520760 0.256254 0.882997 S\n0.020760 0.243746 0.117003 S\n0.361177 0.292398 0.114087 S\n0.861177 0.207602 0.885913 S\n0.638823 0.707602 0.885913 S\n0.138823 0.792398 0.114087 S\n0.320462 0.530042 0.669595 N\n0.820462 0.969958 0.330405 N\n0.679538 0.469958 0.330405 N\n0.179538 0.030042 0.669595 N\n0.356827 0.601396 0.328485 N\n0.856827 0.898604 0.671515 N\n0.643173 0.398604 0.671515 N\n0.143173 0.101396 0.328485 N\n0.490000 0.075174 0.299001 N\n0.990000 0.424826 0.700999 N\n0.510000 0.924826 0.700999 N\n0.010000 0.575174 0.299001 N\n0.413439 0.262978 0.507425 O\n0.913439 0.237022 0.492575 O\n0.586561 0.737022 0.492575 O\n0.086561 0.762978 0.507425 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"H",
"Pt",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-Pt-S",
"density": 2.3035038105891847,
"density_atomic": 0.05693850523560103,
"volume": 948.3915985598491,
"volume_molar": 10.576569818757084,
"formula_full": "K4 H8 Pt2 C12 S12 N12 O4",
"formula_reduced": "K2H4PtC6S6(N3O)2",
"formula_anonymous": "AB2C2D4E6F6G6",
"energy": -348.15684253,
"energy_per_atom": -6.447348935740741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.04084253,
"band_gap": 1.5465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.321000Z",
"spacegroup": 14
},
{
"id": "mp-1203976",
"created_at": "2022-09-04T14:42:50.615958Z",
"structure_string": "Cd2 Re4 H52 C12 S12 N24 O18\n1.0\n7.277366 7.917524 0.000000\n-7.277366 7.917524 0.000000\n0.000000 5.777380 13.988666\nCd Re H C S N O\n2 4 52 12 12 24 18\ndirect\n0.000000 0.500000 0.000000 Cd\n0.500000 0.000000 0.500000 Cd\n0.001181 0.336727 0.640361 Re\n0.663273 0.998819 0.859639 Re\n0.998819 0.663273 0.359639 Re\n0.336727 0.001181 0.140361 Re\n0.817441 0.990104 0.099140 H\n0.009896 0.182559 0.400860 H\n0.182559 0.009896 0.900860 H\n0.990104 0.817441 0.599140 H\n0.845882 0.030167 0.196677 H\n0.969833 0.154118 0.303323 H\n0.154118 0.969833 0.803323 H\n0.030167 0.845882 0.696677 H\n0.885566 0.122270 0.947095 H\n0.877730 0.114434 0.552905 H\n0.114434 0.877730 0.052905 H\n0.122270 0.885566 0.447095 H\n0.982500 0.256053 0.925012 H\n0.743947 0.017500 0.574988 H\n0.017500 0.743947 0.074988 H\n0.256053 0.982500 0.425012 H\n0.412535 0.715367 0.851045 H\n0.284633 0.587465 0.648955 H\n0.587465 0.284633 0.148955 H\n0.715367 0.412535 0.351045 H\n0.280463 0.617556 0.868689 H\n0.382444 0.719537 0.631311 H\n0.719537 0.382444 0.131311 H\n0.617556 0.280463 0.368689 H\n0.483151 0.717538 0.983060 H\n0.282462 0.516850 0.516940 H\n0.516850 0.282462 0.016940 H\n0.717538 0.483150 0.483060 H\n0.401158 0.625137 0.098587 H\n0.374863 0.598842 0.401413 H\n0.598842 0.374863 0.901413 H\n0.625137 0.401158 0.598587 H\n0.376695 0.203214 0.773496 H\n0.796786 0.623305 0.726504 H\n0.623305 0.796786 0.226504 H\n0.203214 0.376695 0.273496 H\n0.277557 0.301769 0.708163 H\n0.698231 0.722443 0.791837 H\n0.722443 0.698231 0.291837 H\n0.301769 0.277557 0.208163 H\n0.359931 0.210200 0.926330 H\n0.789800 0.640069 0.573670 H\n0.640069 0.789800 0.073670 H\n0.210200 0.359931 0.426330 H\n0.265747 0.331260 0.972471 H\n0.668740 0.734253 0.527529 H\n0.734253 0.668740 0.027529 H\n0.331260 0.265747 0.472471 H\n0.287479 0.604931 0.275265 H\n0.395069 0.712521 0.224735 H\n0.712521 0.395069 0.724735 H\n0.604931 0.287479 0.775265 H\n0.924337 0.153871 0.065139 C\n0.846129 0.075663 0.434861 C\n0.075663 0.846129 0.934861 C\n0.153871 0.924337 0.565139 C\n0.329001 0.610261 0.990716 C\n0.389739 0.670999 0.509284 C\n0.670999 0.389739 0.009284 C\n0.610261 0.329001 0.490716 C\n0.257424 0.328968 0.839741 C\n0.671032 0.742576 0.660259 C\n0.742576 0.671032 0.160259 C\n0.328968 0.257424 0.339741 C\n0.992612 0.251740 0.110724 S\n0.748260 0.007388 0.389276 S\n0.007388 0.748260 0.889276 S\n0.251740 0.992612 0.610724 S\n0.210022 0.502523 0.066190 S\n0.497477 0.789978 0.433810 S\n0.789978 0.497477 0.933810 S\n0.502523 0.210022 0.566190 S\n0.151460 0.457074 0.824228 S\n0.542926 0.848540 0.675772 S\n0.848540 0.542926 0.175772 S\n0.457074 0.151460 0.324228 S\n0.857128 0.049704 0.125160 N\n0.950296 0.142872 0.374840 N\n0.142872 0.950296 0.874840 N\n0.049704 0.857128 0.625161 N\n0.937365 0.174619 0.971733 N\n0.825381 0.062635 0.528267 N\n0.062635 0.825381 0.028267 N\n0.174619 0.937365 0.471733 N\n0.341799 0.652019 0.896634 N\n0.347981 0.658201 0.603366 N\n0.658201 0.347981 0.103366 N\n0.652019 0.341799 0.396634 N\n0.412630 0.651825 0.026585 N\n0.348175 0.587370 0.473415 N\n0.587370 0.348175 0.973415 N\n0.651825 0.412630 0.526585 N\n0.301194 0.267082 0.771151 N\n0.732918 0.698806 0.728849 N\n0.698806 0.732918 0.228849 N\n0.267082 0.301194 0.271151 N\n0.298080 0.287311 0.918543 N\n0.712689 0.701920 0.581457 N\n0.701920 0.712689 0.081457 N\n0.287311 0.298080 0.418543 N\n0.162653 0.391981 0.601761 O\n0.608019 0.837347 0.898239 O\n0.837347 0.608019 0.398239 O\n0.391981 0.162653 0.101761 O\n0.974825 0.225936 0.752446 O\n0.774064 0.025175 0.747554 O\n0.025175 0.774064 0.247554 O\n0.225936 0.974825 0.252446 O\n0.975350 0.261269 0.558349 O\n0.738731 0.024650 0.941651 O\n0.024650 0.738731 0.441651 O\n0.261269 0.975350 0.058349 O\n0.889863 0.466711 0.648510 O\n0.533289 0.110137 0.851490 O\n0.110137 0.533289 0.351490 O\n0.466711 0.889863 0.148510 O\n0.381435 0.618565 0.250000 O\n0.618565 0.381435 0.750000 O\n",
"nsites": 124,
"nelements": 7,
"elements": [
"Cd",
"Re",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-Cd-H-N-O-Re-S",
"density": 2.240591439151732,
"density_atomic": 0.07692221523269825,
"volume": 1612.0180577858584,
"volume_molar": 7.828870686813108,
"formula_full": "Cd2 Re4 H52 C12 S12 N24 O18",
"formula_reduced": "CdRe2H26C6S6(N4O3)3",
"formula_anonymous": "AB2C6D6E9F12G26",
"energy": -769.28096687,
"energy_per_atom": -6.2038787650806455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -742.21496687,
"band_gap": 2.5258000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1259783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.092000Z",
"spacegroup": 15
},
{
"id": "mp-542553",
"created_at": "2022-09-04T14:43:08.714130Z",
"structure_string": "Cu6 As8 H36 C16 Br6 N4 O8\n1.0\n9.101670 6.092412 0.000000\n-9.101670 6.092412 0.000000\n0.000000 2.860913 10.913001\nCu As H C Br N O\n6 8 36 16 6 4 8\ndirect\n0.877907 0.122093 0.250000 Cu\n0.122093 0.877907 0.750000 Cu\n0.153283 0.457049 0.241702 Cu\n0.542951 0.846717 0.258298 Cu\n0.846717 0.542951 0.758298 Cu\n0.457049 0.153283 0.741702 Cu\n0.880138 0.253358 0.062222 As\n0.746642 0.119862 0.437778 As\n0.119862 0.746642 0.937778 As\n0.253358 0.880138 0.562222 As\n0.178493 0.483357 0.028198 As\n0.516643 0.821507 0.471802 As\n0.821507 0.516643 0.971802 As\n0.483357 0.178493 0.528198 As\n0.708424 0.123865 0.948138 H\n0.876135 0.291576 0.551862 H\n0.291576 0.876135 0.051862 H\n0.123865 0.708424 0.448138 H\n0.854796 0.252787 0.843379 H\n0.747213 0.145204 0.656621 H\n0.145204 0.747213 0.156621 H\n0.252787 0.854796 0.343379 H\n0.861141 0.097425 0.914495 H\n0.902575 0.138859 0.585505 H\n0.138859 0.902575 0.085505 H\n0.097425 0.861141 0.414495 H\n0.415276 0.497126 0.959117 H\n0.502874 0.584724 0.540883 H\n0.584724 0.502874 0.040883 H\n0.497126 0.415276 0.459117 H\n0.288758 0.337886 0.950154 H\n0.662114 0.711242 0.549846 H\n0.711242 0.662114 0.049846 H\n0.337886 0.288758 0.450154 H\n0.328224 0.485482 0.834545 H\n0.514518 0.671776 0.665455 H\n0.671776 0.514518 0.165455 H\n0.485482 0.328224 0.334545 H\n0.833505 0.607469 0.483188 H\n0.392531 0.166495 0.016812 H\n0.166495 0.392531 0.516812 H\n0.607469 0.833505 0.983188 H\n0.826469 0.655601 0.326236 H\n0.344399 0.173531 0.173764 H\n0.173531 0.344399 0.673764 H\n0.655601 0.826469 0.826236 H\n0.724399 0.486534 0.412273 H\n0.513466 0.275601 0.087727 H\n0.275601 0.513466 0.587727 H\n0.486534 0.724399 0.912273 H\n0.818934 0.172246 0.925845 C\n0.827754 0.181066 0.574155 C\n0.181066 0.827754 0.074155 C\n0.172246 0.818934 0.425845 C\n0.319211 0.447506 0.931880 C\n0.552494 0.680789 0.568120 C\n0.680789 0.552494 0.068120 C\n0.447506 0.319211 0.431880 C\n0.928376 0.530369 0.358153 C\n0.469631 0.071624 0.141847 C\n0.071624 0.469631 0.641847 C\n0.530369 0.928376 0.858153 C\n0.822535 0.572817 0.396772 C\n0.427183 0.177465 0.103228 C\n0.177465 0.427183 0.603228 C\n0.572817 0.822535 0.896772 C\n0.393218 0.606782 0.250000 Br\n0.606782 0.393218 0.750000 Br\n0.108630 0.211294 0.292008 Br\n0.788706 0.891370 0.207992 Br\n0.891370 0.788706 0.707992 Br\n0.211294 0.108630 0.792008 Br\n0.014820 0.496925 0.327305 N\n0.503075 0.985180 0.172695 N\n0.985180 0.503075 0.672695 N\n0.496925 0.014820 0.827305 N\n0.784741 0.357565 0.077248 O\n0.642435 0.215259 0.422752 O\n0.215259 0.642435 0.922752 O\n0.357565 0.784741 0.577248 O\n0.041028 0.373720 0.965361 O\n0.626280 0.958972 0.534639 O\n0.958972 0.626280 0.034639 O\n0.373720 0.041028 0.465361 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "As-Br-C-Cu-H-N-O",
"density": 2.569202916478781,
"density_atomic": 0.06940563713249744,
"volume": 1210.2763330252483,
"volume_molar": 8.676731471398432,
"formula_full": "Cu6 As8 H36 C16 Br6 N4 O8",
"formula_reduced": "Cu3As4H18C8Br3(NO2)2",
"formula_anonymous": "A2B3C3D4E4F8G18",
"energy": -449.696832,
"energy_per_atom": -5.353533714285714,
"energy_above_hull": null,
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"energy_uncorrected": -439.552832,
"band_gap": 2.8057000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0024197,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.632000Z",
"spacegroup": 15
},
{
"id": "mp-1204443",
"created_at": "2022-09-04T14:44:00.852538Z",
"structure_string": "P4 H72 Pt4 C24 S12 Br4 F24\n1.0\n25.031113 0.000000 0.000000\n0.000000 8.721959 0.000000\n0.000000 2.224818 8.687962\nP H Pt C S Br F\n4 72 4 24 12 4 24\ndirect\n0.337055 0.993735 0.027913 P\n0.837055 0.506265 0.972087 P\n0.662945 0.006265 0.972087 P\n0.162945 0.493735 0.027913 P\n0.487087 0.044540 0.669745 H\n0.987087 0.455460 0.330255 H\n0.512913 0.955460 0.330255 H\n0.012913 0.544540 0.669745 H\n0.526307 0.062976 0.832114 H\n0.026307 0.437024 0.167886 H\n0.473693 0.937024 0.167886 H\n0.973693 0.562976 0.832114 H\n0.453906 0.060870 0.843796 H\n0.953906 0.439130 0.156204 H\n0.546094 0.939130 0.156204 H\n0.046094 0.560870 0.843796 H\n0.423555 0.784944 0.559925 H\n0.923555 0.715056 0.440075 H\n0.576445 0.215056 0.440075 H\n0.076445 0.284944 0.559925 H\n0.355027 0.755360 0.513805 H\n0.855027 0.744640 0.486195 H\n0.644973 0.244640 0.486195 H\n0.144973 0.255360 0.513805 H\n0.371087 0.821986 0.683746 H\n0.871087 0.678014 0.316254 H\n0.628913 0.178014 0.316254 H\n0.128913 0.321986 0.683746 H\n0.504552 0.490937 0.848316 H\n0.004552 0.009063 0.151684 H\n0.495448 0.509063 0.151684 H\n0.995448 0.990937 0.848316 H\n0.464574 0.324690 0.950256 H\n0.964574 0.175310 0.049744 H\n0.535426 0.675310 0.049744 H\n0.035426 0.824690 0.950256 H\n0.535492 0.302483 0.926771 H\n0.035492 0.197517 0.073229 H\n0.464508 0.697517 0.073229 H\n0.964508 0.802483 0.926771 H\n0.319883 0.398534 0.871905 H\n0.819883 0.101466 0.128095 H\n0.680117 0.601466 0.128095 H\n0.180117 0.898534 0.871905 H\n0.312933 0.608179 0.853545 H\n0.812933 0.891821 0.146455 H\n0.687067 0.391821 0.146455 H\n0.187067 0.108179 0.853545 H\n0.294416 0.525522 0.696548 H\n0.794416 0.974478 0.303452 H\n0.705584 0.474478 0.303452 H\n0.205584 0.025522 0.696548 H\n0.360289 0.605074 0.191548 H\n0.860289 0.894926 0.808452 H\n0.639711 0.394926 0.808452 H\n0.139711 0.105074 0.191548 H\n0.364645 0.396223 0.197737 H\n0.864645 0.103777 0.802263 H\n0.635355 0.603777 0.802263 H\n0.135355 0.896223 0.197737 H\n0.300547 0.494636 0.181028 H\n0.800547 0.005364 0.818972 H\n0.699453 0.505364 0.818972 H\n0.199453 0.994636 0.181028 H\n0.289212 0.217047 0.586607 H\n0.789212 0.282953 0.413393 H\n0.710788 0.782953 0.413393 H\n0.210788 0.717047 0.586607 H\n0.261390 0.282365 0.394269 H\n0.761390 0.217635 0.605731 H\n0.738610 0.717635 0.605731 H\n0.238610 0.782365 0.394269 H\n0.323200 0.173242 0.424964 H\n0.823200 0.326758 0.575036 H\n0.676800 0.826758 0.575036 H\n0.176800 0.673242 0.424964 H\n0.412096 0.386853 0.567909 Pt\n0.912096 0.113147 0.432091 Pt\n0.587904 0.613147 0.432091 Pt\n0.087904 0.886853 0.567909 Pt\n0.488870 0.095928 0.769265 C\n0.988870 0.404072 0.230735 C\n0.511130 0.904072 0.230735 C\n0.011130 0.595928 0.769265 C\n0.383917 0.748241 0.607399 C\n0.883917 0.751759 0.392601 C\n0.616083 0.251759 0.392601 C\n0.116083 0.248241 0.607399 C\n0.499063 0.362443 0.874700 C\n0.999063 0.137557 0.125300 C\n0.500937 0.637557 0.125300 C\n0.000937 0.862443 0.874700 C\n0.322093 0.516661 0.792936 C\n0.822093 0.983339 0.207064 C\n0.677907 0.483339 0.207064 C\n0.177907 0.016661 0.792936 C\n0.340946 0.489102 0.228972 C\n0.840946 0.010898 0.771028 C\n0.659054 0.510898 0.771028 C\n0.159054 0.989102 0.228972 C\n0.297966 0.259091 0.463125 C\n0.797966 0.240909 0.536875 C\n0.702034 0.740909 0.536875 C\n0.202034 0.759091 0.463125 C\n0.492336 0.308077 0.694383 S\n0.992336 0.191923 0.305617 S\n0.507664 0.691923 0.305617 S\n0.007664 0.808077 0.694383 S\n0.390153 0.548678 0.726326 S\n0.890153 0.951322 0.273674 S\n0.609847 0.451322 0.273674 S\n0.109847 0.048678 0.726326 S\n0.332348 0.446266 0.434794 S\n0.832348 0.053734 0.565206 S\n0.667652 0.553734 0.565206 S\n0.167652 0.946266 0.434794 S\n0.442838 0.225785 0.392666 Br\n0.942838 0.274215 0.607334 Br\n0.557162 0.774215 0.607334 Br\n0.057162 0.725785 0.392666 Br\n0.384673 0.126004 0.020433 F\n0.884673 0.373996 0.979567 F\n0.615327 0.873996 0.979567 F\n0.115327 0.626004 0.020433 F\n0.381541 0.874074 0.978830 F\n0.881541 0.625926 0.021170 F\n0.618459 0.125926 0.021170 F\n0.118459 0.374074 0.978830 F\n0.290548 0.861531 0.033697 F\n0.790548 0.638469 0.966303 F\n0.709452 0.138469 0.966303 F\n0.209452 0.361531 0.033697 F\n0.293845 0.113181 0.076500 F\n0.793845 0.386819 0.923500 F\n0.706155 0.886819 0.923500 F\n0.206155 0.613181 0.076500 F\n0.324138 0.070593 0.844328 F\n0.824138 0.429407 0.155672 F\n0.675862 0.929407 0.155672 F\n0.175862 0.570593 0.844328 F\n0.350959 0.916011 0.210274 F\n0.850959 0.583989 0.789726 F\n0.649041 0.083989 0.789726 F\n0.149041 0.416011 0.210274 F\n",
"nsites": 144,
"nelements": 7,
"elements": [
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"H",
"Pt",
"C",
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"Br",
"F"
],
"chemical_system": "Br-C-F-H-P-Pt-S",
"density": 2.1233590478228126,
"density_atomic": 0.07591898231254614,
"volume": 1896.758829131499,
"volume_molar": 7.932325456112969,
"formula_full": "P4 H72 Pt4 C24 S12 Br4 F24",
"formula_reduced": "PH18PtC6S3BrF6",
"formula_anonymous": "ABCD3E6F6G18",
"energy": -732.44949854,
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"energy_uncorrected": -713.18949854,
"band_gap": 3.0185,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.179000Z",
"spacegroup": 14
},
{
"id": "mp-1210421",
"created_at": "2022-09-04T14:45:12.209635Z",
"structure_string": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4\n1.0\n10.052662 0.000000 0.000000\n0.000000 7.281622 0.000000\n0.000000 3.389316 10.410943\nNa Ca Zr Fe Si O F\n4 4 4 4 8 32 4\ndirect\n0.882750 0.662088 0.428278 Na\n0.117250 0.337912 0.571722 Na\n0.382750 0.337912 0.071722 Na\n0.617250 0.662088 0.928278 Na\n0.607044 0.474628 0.304161 Ca\n0.392956 0.525372 0.695839 Ca\n0.107044 0.525372 0.195839 Ca\n0.892956 0.474628 0.804161 Ca\n0.599662 0.978885 0.287167 Zr\n0.400338 0.021115 0.712833 Zr\n0.099662 0.021115 0.212833 Zr\n0.900338 0.978885 0.787167 Zr\n0.372528 0.866285 0.057823 Fe\n0.627472 0.133715 0.942177 Fe\n0.872528 0.133715 0.442177 Fe\n0.127472 0.866285 0.557823 Fe\n0.827996 0.329599 0.117507 Si\n0.172004 0.670401 0.882493 Si\n0.327996 0.670401 0.382493 Si\n0.672004 0.329599 0.617507 Si\n0.830626 0.780553 0.120136 Si\n0.169374 0.219447 0.879864 Si\n0.330626 0.219447 0.379864 Si\n0.669374 0.780553 0.620136 Si\n0.720132 0.907454 0.478662 O\n0.279868 0.092546 0.521338 O\n0.220132 0.092546 0.021338 O\n0.779868 0.907454 0.978662 O\n0.246357 0.794156 0.253171 O\n0.753643 0.205844 0.746829 O\n0.746357 0.205844 0.246829 O\n0.253643 0.794156 0.753171 O\n0.485813 0.730378 0.375483 O\n0.514187 0.269622 0.624517 O\n0.985813 0.269622 0.124517 O\n0.014187 0.730378 0.875483 O\n0.734400 0.783375 0.240979 O\n0.265600 0.216625 0.759021 O\n0.234400 0.216625 0.259021 O\n0.765600 0.783375 0.740979 O\n0.984024 0.821903 0.153424 O\n0.015976 0.178097 0.846576 O\n0.484024 0.178097 0.346576 O\n0.515976 0.821903 0.653424 O\n0.828741 0.549370 0.130341 O\n0.171259 0.450630 0.869659 O\n0.328741 0.450630 0.369659 O\n0.671259 0.549370 0.630341 O\n0.242681 0.663538 0.016665 O\n0.757319 0.336462 0.983335 O\n0.742681 0.336462 0.483335 O\n0.257319 0.663538 0.516665 O\n0.487289 0.958682 0.882710 O\n0.512711 0.041318 0.117290 O\n0.987289 0.041318 0.617290 O\n0.012711 0.958682 0.382710 O\n0.503637 0.589528 0.116709 F\n0.496363 0.410472 0.883291 F\n0.003637 0.410472 0.383291 F\n0.996363 0.589528 0.616709 F\n",
"nsites": 60,
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"elements": [
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],
"chemical_system": "Ca-F-Fe-Na-O-Si-Zr",
"density": 3.602273280013547,
"density_atomic": 0.07873212454711245,
"volume": 762.0777458392686,
"volume_molar": 7.648899092512632,
"formula_full": "Na4 Ca4 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "NaCaZrFeSi2O8F",
"formula_anonymous": "ABCDEF2G8",
"energy": -481.02136845,
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"updated_at": "2021-11-28T01:36:57.724000Z",
"spacegroup": 14
},
{
"id": "mp-1197449",
"created_at": "2022-09-04T14:42:23.321896Z",
"structure_string": "H32 Os2 C8 S8 Br16 N16 O6\n1.0\n6.187998 -7.190590 0.000000\n6.187998 7.190590 0.000000\n0.000000 0.000000 17.368112\nH Os C S Br N O\n32 2 8 8 16 16 6\ndirect\n0.380796 0.107115 0.168017 H\n0.107115 0.380796 0.831983 H\n0.380796 0.107115 0.331983 H\n0.107115 0.380796 0.668017 H\n0.619204 0.892885 0.831983 H\n0.892885 0.619204 0.168017 H\n0.619204 0.892885 0.668017 H\n0.892885 0.619204 0.331983 H\n0.365978 0.934319 0.120652 H\n0.934319 0.365978 0.879348 H\n0.365978 0.934319 0.379348 H\n0.934319 0.365978 0.620652 H\n0.634022 0.065681 0.879348 H\n0.065681 0.634022 0.120652 H\n0.634022 0.065681 0.620652 H\n0.065681 0.634022 0.379348 H\n0.283152 0.066672 0.938524 H\n0.066672 0.283152 0.061476 H\n0.283152 0.066672 0.561476 H\n0.066672 0.283152 0.438524 H\n0.716848 0.933328 0.061476 H\n0.933328 0.716848 0.938524 H\n0.716848 0.933328 0.438524 H\n0.933328 0.716848 0.561476 H\n0.313046 0.914637 0.991069 H\n0.914637 0.313046 0.008931 H\n0.313046 0.914637 0.508931 H\n0.914637 0.313046 0.491069 H\n0.686954 0.085363 0.008931 H\n0.085363 0.686954 0.991069 H\n0.686954 0.085363 0.491069 H\n0.085363 0.686954 0.508931 H\n0.154089 0.845911 0.750000 Os\n0.845911 0.154089 0.250000 Os\n0.336138 0.098940 0.052128 C\n0.098940 0.336138 0.947872 C\n0.336138 0.098940 0.447872 C\n0.098940 0.336138 0.552128 C\n0.663862 0.901060 0.947872 C\n0.901060 0.663862 0.052128 C\n0.663862 0.901060 0.552128 C\n0.901060 0.663862 0.447872 C\n0.332466 0.286583 0.055393 S\n0.286583 0.332466 0.944607 S\n0.332466 0.286583 0.444607 S\n0.286583 0.332466 0.555393 S\n0.667534 0.713417 0.944607 S\n0.713417 0.667534 0.055393 S\n0.667534 0.713417 0.555393 S\n0.713417 0.667534 0.444607 S\n0.029416 0.970584 0.649289 Br\n0.970584 0.029416 0.350711 Br\n0.029416 0.970584 0.850711 Br\n0.970584 0.029416 0.149289 Br\n0.350525 0.049994 0.750000 Br\n0.049994 0.350525 0.250000 Br\n0.649475 0.950006 0.250000 Br\n0.950006 0.649475 0.750000 Br\n0.275689 0.724311 0.850742 Br\n0.724311 0.275689 0.149258 Br\n0.275689 0.724311 0.649258 Br\n0.724311 0.275689 0.350742 Br\n0.307284 0.692716 0.078456 Br\n0.692716 0.307284 0.921544 Br\n0.307284 0.692716 0.421544 Br\n0.692716 0.307284 0.578456 Br\n0.368115 0.043624 0.118172 N\n0.043624 0.368115 0.881828 N\n0.368115 0.043624 0.381828 N\n0.043624 0.368115 0.618172 N\n0.631885 0.956376 0.881828 N\n0.956376 0.631885 0.118172 N\n0.631885 0.956376 0.618172 N\n0.956376 0.631885 0.381828 N\n0.313110 0.022873 0.988424 N\n0.022873 0.313110 0.011576 N\n0.313110 0.022873 0.511576 N\n0.022873 0.313110 0.488424 N\n0.686890 0.977127 0.011576 N\n0.977127 0.686890 0.988424 N\n0.686890 0.977127 0.488424 N\n0.977127 0.686890 0.511576 N\n0.385239 0.213526 0.250000 O\n0.213526 0.385239 0.750000 O\n0.614761 0.786474 0.750000 O\n0.786474 0.614761 0.250000 O\n0.472402 0.527598 0.250000 O\n0.527598 0.472402 0.750000 O\n",
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"elements": [
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],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.5396774531553965,
"density_atomic": 0.056935793062024634,
"volume": 1545.6006716923164,
"volume_molar": 10.577073640547361,
"formula_full": "H32 Os2 C8 S8 Br16 N16 O6",
"formula_reduced": "H16OsC4S4Br8N8O3",
"formula_anonymous": "AB3C4D4E8F8G16",
"energy": -452.06614723,
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"band_gap": 0.1156,
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"updated_at": "2021-11-28T01:35:44.476000Z",
"spacegroup": 63
},
{
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{
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{
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{
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"elements": [
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],
"chemical_system": "Au-C-Cl-H-N-O-S",
"density": 2.666378056598836,
"density_atomic": 0.07873703079552158,
"volume": 1117.6443804254463,
"volume_molar": 7.6484224756193475,
"formula_full": "H32 Au4 C8 S8 N16 Cl4 O16",
"formula_reduced": "H8AuC2S2N4ClO4",
"formula_anonymous": "ABC2D2E4F4G8",
"energy": -490.90293331,
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"updated_at": "2021-11-28T01:35:39.510000Z",
"spacegroup": 54
},
{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
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"elements": [
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}
]
}