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{
"id": "mp-707571",
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"structure_string": "Na24 Si8 H88 O72\n1.0\n10.982417 0.000000 0.000000\n0.000000 11.897651 0.000000\n0.000000 0.000000 13.013596\nNa Si H O\n24 8 88 72\ndirect\n0.636749 0.826840 0.130055 Na\n0.863251 0.326840 0.869945 Na\n0.136749 0.173160 0.369945 Na\n0.363251 0.673160 0.630055 Na\n0.363251 0.173160 0.869945 Na\n0.136749 0.673160 0.130055 Na\n0.863251 0.826840 0.630055 Na\n0.636749 0.326840 0.369945 Na\n0.606640 0.682814 0.917371 Na\n0.893360 0.182814 0.082629 Na\n0.106640 0.317186 0.582629 Na\n0.393360 0.817186 0.417371 Na\n0.393360 0.317186 0.082629 Na\n0.106640 0.817186 0.917371 Na\n0.893360 0.682814 0.417371 Na\n0.606640 0.182814 0.582629 Na\n0.379007 0.842570 0.812370 Na\n0.120993 0.342570 0.187630 Na\n0.879007 0.157430 0.687630 Na\n0.620993 0.657430 0.312370 Na\n0.620993 0.157430 0.187630 Na\n0.879007 0.657430 0.812370 Na\n0.120993 0.842570 0.312370 Na\n0.379007 0.342570 0.687630 Na\n0.622329 0.975566 0.870901 Si\n0.877671 0.475566 0.129099 Si\n0.122329 0.024434 0.629099 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O\n0.562031 0.364813 0.191914 O\n0.695757 0.734266 0.739245 O\n0.804243 0.234266 0.260755 O\n0.195757 0.265734 0.760755 O\n0.304243 0.765734 0.239245 O\n0.304243 0.265734 0.260755 O\n0.195757 0.765734 0.739245 O\n0.804243 0.734266 0.239245 O\n0.695757 0.234266 0.760755 O\n0.716683 0.752204 0.487126 O\n0.783317 0.252204 0.512874 O\n0.216683 0.247796 0.012874 O\n0.283317 0.747796 0.987126 O\n0.283317 0.247796 0.512874 O\n0.216683 0.747796 0.487126 O\n0.783317 0.752204 0.987126 O\n0.716683 0.252204 0.012874 O\n0.744151 0.013828 0.115016 O\n0.755849 0.513828 0.884984 O\n0.244151 0.986172 0.384984 O\n0.255849 0.486172 0.615016 O\n0.255849 0.986172 0.884984 O\n0.244151 0.486172 0.115016 O\n0.755849 0.013828 0.615016 O\n0.744151 0.513828 0.384984 O\n0.426240 0.865631 0.608341 O\n0.073760 0.365631 0.391659 O\n0.926240 0.134369 0.891659 O\n0.573760 0.634369 0.108341 O\n0.573760 0.134369 0.391659 O\n0.926240 0.634369 0.608341 O\n0.073760 0.865631 0.108341 O\n0.426240 0.365631 0.891659 O\n",
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"elements": [
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"H",
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"density": 1.9697846825947953,
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"formula_reduced": "Na3SiH11O9",
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"updated_at": "2021-11-28T01:35:35.350000Z",
"spacegroup": 61
},
{
"id": "mp-605302",
"created_at": "2022-09-04T14:48:27.511955Z",
"structure_string": "Dy4 H24 C24 Cl12 O36 F24\n1.0\n19.487692 0.000000 0.000000\n0.000000 9.471939 0.000000\n0.000000 4.353143 9.631359\nDy H C Cl O F\n4 24 24 12 36 24\ndirect\n0.425989 0.702832 0.468040 Dy\n0.925989 0.297168 0.031960 Dy\n0.574011 0.297168 0.531960 Dy\n0.074011 0.702832 0.968040 Dy\n0.284240 0.680479 0.574001 H\n0.784240 0.319521 0.925999 H\n0.715760 0.319521 0.425999 H\n0.215760 0.680479 0.074001 H\n0.285065 0.545938 0.516634 H\n0.785065 0.454062 0.983366 H\n0.714935 0.454062 0.483366 H\n0.214935 0.545938 0.016634 H\n0.386192 0.902664 0.170604 H\n0.886192 0.097336 0.329396 H\n0.613808 0.097336 0.829396 H\n0.113808 0.902664 0.670604 H\n0.315740 0.815720 0.231051 H\n0.815740 0.184280 0.268949 H\n0.684260 0.184280 0.768949 H\n0.184260 0.815720 0.731051 H\n0.440410 0.056995 0.372637 H\n0.940410 0.943005 0.127363 H\n0.559590 0.943005 0.627363 H\n0.059590 0.056995 0.872637 H\n0.512177 0.989893 0.362176 H\n0.012177 0.010107 0.137824 H\n0.487823 0.010107 0.637824 H\n0.987823 0.989893 0.862176 H\n0.584647 0.639248 0.589097 C\n0.084647 0.360752 0.910903 C\n0.415353 0.360752 0.410903 C\n0.915353 0.639248 0.089097 C\n0.650570 0.675093 0.653925 C\n0.150570 0.324907 0.846075 C\n0.349430 0.324907 0.346075 C\n0.849430 0.675093 0.153925 C\n0.458352 0.363402 0.748786 C\n0.958352 0.636598 0.751214 C\n0.541648 0.636598 0.251214 C\n0.041648 0.363402 0.248786 C\n0.439858 0.281634 0.906506 C\n0.939858 0.718366 0.593494 C\n0.560142 0.718366 0.093494 C\n0.060142 0.281634 0.406506 C\n0.328830 0.841626 0.664102 C\n0.828830 0.158374 0.835898 C\n0.671170 0.158374 0.335898 C\n0.171170 0.841626 0.164102 C\n0.335713 0.938085 0.752732 C\n0.835713 0.061915 0.747268 C\n0.664287 0.061915 0.247268 C\n0.164287 0.938085 0.252732 C\n0.655682 0.549817 0.832021 Cl\n0.155682 0.450183 0.667979 Cl\n0.344318 0.450183 0.167979 Cl\n0.844318 0.549817 0.332021 Cl\n0.349750 0.257625 0.928232 Cl\n0.849750 0.742375 0.571768 Cl\n0.650250 0.742375 0.071768 Cl\n0.150250 0.257625 0.428232 Cl\n0.362401 0.816308 0.923356 Cl\n0.862401 0.183692 0.576644 Cl\n0.637599 0.183692 0.076644 Cl\n0.137599 0.816308 0.423356 Cl\n0.535283 0.731775 0.566449 O\n0.035283 0.268225 0.933551 O\n0.464717 0.268225 0.433551 O\n0.964717 0.731775 0.066449 O\n0.411074 0.481390 0.432156 O\n0.911074 0.518610 0.067844 O\n0.588926 0.518610 0.567844 O\n0.088926 0.481390 0.932156 O\n0.435884 0.499633 0.688474 O\n0.935884 0.500367 0.811526 O\n0.564116 0.500367 0.311526 O\n0.064116 0.499633 0.188474 O\n0.506732 0.715157 0.298943 O\n0.006732 0.284843 0.201057 O\n0.493268 0.284843 0.701057 O\n0.993268 0.715157 0.798943 O\n0.382503 0.833589 0.600049 O\n0.882503 0.166411 0.899951 O\n0.617497 0.166411 0.399951 O\n0.117497 0.833589 0.100049 O\n0.271029 0.780574 0.667191 O\n0.771029 0.219426 0.832809 O\n0.728971 0.219426 0.332809 O\n0.228971 0.780574 0.167191 O\n0.307754 0.639406 0.511080 O\n0.807754 0.360594 0.988920 O\n0.692246 0.360594 0.488920 O\n0.192246 0.639406 0.011080 O\n0.364796 0.823051 0.251815 O\n0.864796 0.176949 0.248185 O\n0.635204 0.176949 0.748185 O\n0.135204 0.823051 0.751815 O\n0.463032 0.974001 0.356104 O\n0.963032 0.025999 0.143896 O\n0.536968 0.025999 0.643896 O\n0.036968 0.974001 0.856104 O\n0.707321 0.655985 0.585893 F\n0.207321 0.344015 0.914107 F\n0.292679 0.344015 0.414107 F\n0.792679 0.655985 0.085893 F\n0.652226 0.825397 0.640272 F\n0.152226 0.174603 0.859728 F\n0.347774 0.174603 0.359728 F\n0.847774 0.825397 0.140272 F\n0.469992 0.139688 0.969092 F\n0.969992 0.860312 0.530908 F\n0.530008 0.860312 0.030908 F\n0.030008 0.139688 0.469092 F\n0.463142 0.368943 0.973553 F\n0.963142 0.631057 0.526447 F\n0.536858 0.631057 0.026447 F\n0.036858 0.368943 0.473553 F\n0.275064 0.007493 0.757886 F\n0.775064 0.992507 0.742114 F\n0.724936 0.992507 0.242114 F\n0.224936 0.007493 0.257886 F\n0.382951 0.055022 0.695874 F\n0.882951 0.944978 0.804126 F\n0.617049 0.944978 0.304126 F\n0.117049 0.055022 0.195874 F\n",
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"volume_molar": 8.634080387999084,
"formula_full": "Dy4 H24 C24 Cl12 O36 F24",
"formula_reduced": "DyH6C6Cl3(O3F2)3",
"formula_anonymous": "AB3C6D6E6F9",
"energy": -772.41392528,
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"updated_at": "2021-11-28T01:39:15.248000Z",
"spacegroup": 14
},
{
"id": "mp-769009",
"created_at": "2022-09-04T14:40:52.696015Z",
"structure_string": "Ba8 Y4 Cl28\n1.0\n7.636108 0.000000 0.000000\n0.000000 12.965057 0.000000\n0.000000 0.000000 15.384466\nBa Y Cl\n8 4 28\ndirect\n0.250000 0.256735 0.455519 Ba\n0.250000 0.259071 0.743688 Ba\n0.750000 0.240929 0.243688 Ba\n0.750000 0.243265 0.955519 Ba\n0.250000 0.756735 0.044481 Ba\n0.250000 0.759071 0.756312 Ba\n0.750000 0.740929 0.256312 Ba\n0.750000 0.743265 0.544481 Ba\n0.250000 0.940939 0.306419 Y\n0.750000 0.559061 0.806419 Y\n0.250000 0.440939 0.193581 Y\n0.750000 0.059061 0.693581 Y\n0.750000 0.094190 0.098687 Cl\n0.028102 0.096706 0.342470 Cl\n0.471898 0.096706 0.342470 Cl\n0.967933 0.109047 0.823479 Cl\n0.532067 0.109047 0.823479 Cl\n0.522319 0.169733 0.601765 Cl\n0.977681 0.169733 0.601765 Cl\n0.022319 0.330267 0.101765 Cl\n0.477681 0.330267 0.101765 Cl\n0.032067 0.390953 0.323479 Cl\n0.467933 0.390953 0.323479 Cl\n0.971898 0.403294 0.842470 Cl\n0.528102 0.403294 0.842470 Cl\n0.250000 0.405810 0.598687 Cl\n0.750000 0.594190 0.401313 Cl\n0.028102 0.596706 0.157530 Cl\n0.471898 0.596706 0.157530 Cl\n0.967933 0.609047 0.676521 Cl\n0.532067 0.609047 0.676521 Cl\n0.977681 0.669733 0.898235 Cl\n0.522319 0.669733 0.898235 Cl\n0.477681 0.830267 0.398235 Cl\n0.022319 0.830267 0.398235 Cl\n0.467933 0.890953 0.176521 Cl\n0.032067 0.890953 0.176521 Cl\n0.528102 0.903294 0.657530 Cl\n0.971898 0.903294 0.657530 Cl\n0.250000 0.905810 0.901313 Cl\n",
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},
{
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"created_at": "2022-09-04T14:42:08.500131Z",
"structure_string": "Tl1 Cd1 F3\n1.0\n3.180408 3.177527 0.000000\n-3.180408 3.177527 0.000000\n0.000000 0.007385 4.498118\nTl Cd F\n1 1 3\ndirect\n0.993273 0.993273 0.014978 Tl\n0.499130 0.499130 0.504904 Cd\n0.999628 0.505216 0.500815 F\n0.505216 0.999628 0.500815 F\n0.499853 0.499853 0.003074 F\n",
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"structure_string": "K8 Ba2 Si6 O18\n1.0\n4.008068 -6.068153 0.000000\n4.008068 6.068153 0.000000\n0.000000 0.000000 11.303526\nK Ba Si O\n8 2 6 18\ndirect\n0.281884 0.808010 0.750000 K\n0.191990 0.718116 0.250000 K\n0.977210 0.022790 0.000000 K\n0.977210 0.022790 0.500000 K\n0.481753 0.518247 0.000000 K\n0.481753 0.518247 0.500000 K\n0.284407 0.300985 0.750000 K\n0.699015 0.715593 0.250000 K\n0.768506 0.224897 0.750000 Ba\n0.775103 0.231494 0.250000 Ba\n0.813060 0.736469 0.750000 Si\n0.263531 0.186940 0.250000 Si\n0.004915 0.576465 0.977942 Si\n0.423535 0.995085 0.022058 Si\n0.004915 0.576465 0.522058 Si\n0.423535 0.995085 0.477942 Si\n0.574795 0.673905 0.750000 O\n0.326095 0.425205 0.250000 O\n0.952171 0.972966 0.750000 O\n0.027034 0.047829 0.250000 O\n0.875874 0.629553 0.867457 O\n0.370447 0.124126 0.132543 O\n0.875874 0.629553 0.632543 O\n0.370447 0.124126 0.367457 O\n0.872159 0.536594 0.097063 O\n0.463406 0.127841 0.902937 O\n0.872159 0.536594 0.402937 O\n0.463406 0.127841 0.597063 O\n0.212179 0.787821 0.000000 O\n0.212179 0.787821 0.500000 O\n0.068251 0.401828 0.926357 O\n0.598172 0.931749 0.073643 O\n0.068251 0.401828 0.573643 O\n0.598172 0.931749 0.426357 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"K",
"Ba",
"Si",
"O"
],
"chemical_system": "Ba-K-O-Si",
"density": 3.152754693455352,
"density_atomic": 0.06183628360201048,
"volume": 549.8389945105718,
"volume_molar": 9.738846530233914,
"formula_full": "K8 Ba2 Si6 O18",
"formula_reduced": "K4Ba(SiO3)3",
"formula_anonymous": "AB3C4D9",
"energy": -232.04891068,
"energy_per_atom": -6.824967961176471,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.68291068,
"band_gap": 4.196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.344000Z",
"spacegroup": 40
},
{
"id": "mp-1223543",
"created_at": "2022-09-04T14:41:07.349364Z",
"structure_string": "K4 H12 Se8 O24\n1.0\n6.438519 0.000000 0.000000\n0.000000 6.476977 0.000000\n0.000000 0.000000 16.205754\nK H Se O\n4 12 8 24\ndirect\n0.561392 0.748097 0.504801 K\n0.438608 0.251903 0.004801 K\n0.938608 0.248097 0.504801 K\n0.061392 0.751903 0.004801 K\n0.311930 0.964471 0.825925 H\n0.689959 0.468513 0.675034 H\n0.688070 0.035529 0.325925 H\n0.310041 0.531487 0.175034 H\n0.189959 0.031487 0.175034 H\n0.811930 0.535529 0.325925 H\n0.810041 0.968513 0.675034 H\n0.188070 0.464471 0.825925 H\n0.623956 0.766532 0.989793 H\n0.376044 0.233468 0.489793 H\n0.123956 0.733468 0.489793 H\n0.876044 0.266532 0.989793 H\n0.556146 0.706054 0.847151 Se\n0.440505 0.212446 0.649008 Se\n0.443854 0.293946 0.347151 Se\n0.559495 0.787554 0.149008 Se\n0.940505 0.287554 0.149008 Se\n0.056146 0.793946 0.347151 Se\n0.059495 0.712446 0.649008 Se\n0.943854 0.206054 0.847151 Se\n0.357003 0.571335 0.888073 O\n0.643268 0.073341 0.611306 O\n0.642997 0.428665 0.388073 O\n0.356732 0.926659 0.111306 O\n0.143268 0.426659 0.111306 O\n0.857003 0.928665 0.388073 O\n0.856732 0.573341 0.611306 O\n0.142997 0.071335 0.888073 O\n0.432611 0.909289 0.791770 O\n0.572616 0.407927 0.709689 O\n0.567389 0.090711 0.291770 O\n0.427384 0.592073 0.209689 O\n0.072616 0.092073 0.209689 O\n0.932611 0.590711 0.291770 O\n0.927384 0.907927 0.709689 O\n0.067389 0.409289 0.791770 O\n0.634729 0.857545 0.933833 O\n0.364331 0.352301 0.563617 O\n0.365271 0.142455 0.433833 O\n0.635669 0.647699 0.063617 O\n0.864331 0.147699 0.063617 O\n0.134729 0.642455 0.433833 O\n0.135669 0.852301 0.563617 O\n0.865271 0.357545 0.933833 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"H",
"Se",
"O"
],
"chemical_system": "H-K-O-Se",
"density": 2.9095761929827417,
"density_atomic": 0.07102539517685273,
"volume": 675.8146136389715,
"volume_molar": 8.478855689581048,
"formula_full": "K4 H12 Se8 O24",
"formula_reduced": "KH3(SeO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -259.33502234,
"energy_per_atom": -5.4028129654166674,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.84702234,
"band_gap": 4.1961,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.957000Z",
"spacegroup": 33
}
]
}