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{
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"structure_string": "Te8 As8 Se32 S4 O8 F48\n1.0\n8.829294 0.000000 0.000000\n0.000000 7.484480 0.000000\n0.000000 1.017741 36.829252\nTe As Se S O F\n8 8 32 4 8 48\ndirect\n0.461589 0.152534 0.685598 Te\n0.961589 0.847466 0.814402 Te\n0.038411 0.152534 0.185598 Te\n0.329377 0.303600 0.072561 Te\n0.170623 0.303600 0.572561 Te\n0.829377 0.696400 0.427439 Te\n0.670623 0.696400 0.927439 Te\n0.538411 0.847466 0.314402 Te\n0.121243 0.223720 0.454358 As\n0.878757 0.776280 0.545642 As\n0.256851 0.395292 0.292587 As\n0.743149 0.604708 0.707413 As\n0.756851 0.604708 0.207413 As\n0.243149 0.395292 0.792587 As\n0.378757 0.223720 0.954358 As\n0.621243 0.776280 0.045642 As\n0.753208 0.078948 0.298307 Se\n0.034737 0.102218 0.703816 Se\n0.057414 0.662147 0.382877 Se\n0.227454 0.991840 0.097821 Se\n0.942586 0.337853 0.617123 Se\n0.442586 0.662147 0.882877 Se\n0.786834 0.572218 0.831806 Se\n0.253208 0.921052 0.201693 Se\n0.465263 0.102218 0.203816 Se\n0.633523 0.509658 0.390317 Se\n0.417361 0.939439 0.853796 Se\n0.011451 0.938188 0.881237 Se\n0.965263 0.897782 0.296184 Se\n0.713166 0.572218 0.331806 Se\n0.488549 0.938188 0.381237 Se\n0.511451 0.061812 0.618763 Se\n0.272546 0.991840 0.597821 Se\n0.727454 0.008160 0.402179 Se\n0.746792 0.078948 0.798307 Se\n0.286834 0.427782 0.668194 Se\n0.133523 0.490342 0.109683 Se\n0.557414 0.337853 0.117123 Se\n0.534737 0.897782 0.796184 Se\n0.582639 0.060561 0.146204 Se\n0.246792 0.921052 0.701693 Se\n0.213166 0.427782 0.168194 Se\n0.866477 0.509658 0.890317 Se\n0.772546 0.008160 0.902179 Se\n0.366477 0.490342 0.609683 Se\n0.917361 0.060561 0.646204 Se\n0.988549 0.061812 0.118763 Se\n0.082639 0.939439 0.353796 Se\n0.352253 0.729806 0.491846 S\n0.647747 0.270194 0.508154 S\n0.852253 0.270194 0.008154 S\n0.147747 0.729806 0.991846 S\n0.615347 0.359758 0.473552 O\n0.022203 0.755877 0.966783 O\n0.115347 0.640242 0.026448 O\n0.522203 0.244123 0.533217 O\n0.384653 0.640242 0.526448 O\n0.477797 0.755877 0.466783 O\n0.977797 0.244123 0.033217 O\n0.884653 0.359758 0.973552 O\n0.932011 0.553935 0.228345 F\n0.327962 0.177945 0.304979 F\n0.067989 0.446065 0.771655 F\n0.738202 0.808020 0.579105 F\n0.761798 0.808020 0.079105 F\n0.261798 0.191980 0.420895 F\n0.521093 0.255796 0.987218 F\n0.189094 0.308867 0.250767 F\n0.672038 0.822055 0.695021 F\n0.189579 0.611519 0.280054 F\n0.194154 0.440081 0.462417 F\n0.502643 0.320383 0.920403 F\n0.675726 0.520308 0.665620 F\n0.081599 0.340511 0.313392 F\n0.543948 0.990722 0.055440 F\n0.021093 0.744204 0.512782 F\n0.310421 0.611519 0.780054 F\n0.810421 0.388481 0.719946 F\n0.305846 0.440081 0.962417 F\n0.689094 0.691133 0.249233 F\n0.497357 0.679617 0.079597 F\n0.567989 0.553935 0.728345 F\n0.978907 0.255796 0.487218 F\n0.175726 0.479692 0.834380 F\n0.810906 0.691133 0.749233 F\n0.259462 0.127233 0.988165 F\n0.740538 0.872767 0.011835 F\n0.694154 0.559919 0.037583 F\n0.918401 0.659489 0.686608 F\n0.310906 0.308867 0.750767 F\n0.956052 0.990722 0.555440 F\n0.997357 0.320383 0.420403 F\n0.581599 0.659489 0.186608 F\n0.240538 0.127233 0.488165 F\n0.238202 0.191980 0.920895 F\n0.172038 0.177945 0.804979 F\n0.324274 0.479692 0.334380 F\n0.478907 0.744204 0.012782 F\n0.805846 0.559919 0.537583 F\n0.827962 0.822055 0.195021 F\n0.418401 0.340511 0.813392 F\n0.002643 0.679617 0.579597 F\n0.759462 0.872767 0.511835 F\n0.456052 0.009278 0.944560 F\n0.043948 0.009278 0.444560 F\n0.432011 0.446065 0.271655 F\n0.689579 0.388481 0.219946 F\n0.824274 0.520308 0.165620 F\n",
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"formula_full": "Te8 As8 Se32 S4 O8 F48",
"formula_reduced": "Te2As2Se8S(OF6)2",
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"updated_at": "2021-11-28T01:34:58.392000Z",
"spacegroup": 14
},
{
"id": "mp-690698",
"created_at": "2022-09-04T14:40:40.460234Z",
"structure_string": "Ag2 Sb2 H4 C4 N4 F12\n1.0\n5.320154 0.000000 0.000000\n0.000000 7.010653 0.000000\n0.000000 0.000000 12.526935\nAg Sb H C N F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.522269 0.000000 0.220720 H\n0.477731 0.000000 0.779280 H\n0.022269 0.500000 0.279280 H\n0.977731 0.500000 0.720720 H\n0.645741 0.000000 0.289418 C\n0.354259 0.000000 0.710582 C\n0.145741 0.500000 0.210582 C\n0.854259 0.500000 0.789418 C\n0.785976 0.000000 0.359858 N\n0.214024 0.000000 0.640142 N\n0.285976 0.500000 0.140142 N\n0.714024 0.500000 0.859858 N\n0.724020 0.500000 0.378896 F\n0.275980 0.500000 0.621104 F\n0.224020 0.000000 0.121104 F\n0.775980 0.000000 0.878896 F\n0.700525 0.692444 0.569238 F\n0.299475 0.692444 0.430762 F\n0.200525 0.807556 0.930762 F\n0.799475 0.807556 0.069238 F\n0.299475 0.307556 0.430762 F\n0.700525 0.307556 0.569238 F\n0.799475 0.192444 0.069238 F\n0.200525 0.192444 0.930762 F\n",
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"formula_full": "Ag2 Sb2 H4 C4 N4 F12",
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"spacegroup": 58
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{
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"structure_string": "Na12 P4 H12 S8 N12 O32\n1.0\n9.937889 0.000000 0.000000\n0.000000 7.814865 0.000000\n0.000000 7.725836 13.533767\nNa P H S N O\n12 4 12 8 12 32\ndirect\n0.568253 0.724479 0.605185 Na\n0.431747 0.275521 0.394815 Na\n0.068253 0.275521 0.894815 Na\n0.931747 0.724479 0.105185 Na\n0.467767 0.261800 0.614189 Na\n0.532233 0.738200 0.385811 Na\n0.967767 0.738200 0.885811 Na\n0.032233 0.261800 0.114189 Na\n0.449652 0.287716 0.841737 Na\n0.550348 0.712284 0.158263 Na\n0.949652 0.712284 0.658263 Na\n0.050348 0.287716 0.341737 Na\n0.286279 0.543799 0.958353 P\n0.713721 0.456201 0.041647 P\n0.786279 0.456201 0.541647 P\n0.213721 0.543799 0.458353 P\n0.591139 0.011466 0.813255 H\n0.408861 0.988534 0.186745 H\n0.091139 0.988534 0.686745 H\n0.908861 0.011466 0.313255 H\n0.060451 0.447605 0.586905 H\n0.939549 0.552395 0.413095 H\n0.560451 0.552395 0.913095 H\n0.439549 0.447605 0.086905 H\n0.435399 0.945963 0.826807 H\n0.564601 0.054037 0.173193 H\n0.935399 0.054037 0.673193 H\n0.064601 0.945963 0.326807 H\n0.231956 0.883058 0.969347 S\n0.768044 0.116942 0.030653 S\n0.731956 0.116942 0.530653 S\n0.268044 0.883058 0.469347 S\n0.226123 0.537871 0.648072 S\n0.773877 0.462129 0.351928 S\n0.726123 0.462129 0.851928 S\n0.273877 0.537871 0.148072 S\n0.298382 0.786502 0.912814 N\n0.701618 0.213498 0.087186 N\n0.798382 0.213498 0.587186 N\n0.201618 0.786502 0.412814 N\n0.166538 0.441435 0.582985 N\n0.833462 0.558565 0.417015 N\n0.666538 0.558565 0.917015 N\n0.333462 0.441435 0.082985 N\n0.204883 0.773509 0.583331 N\n0.795117 0.226491 0.416669 N\n0.704883 0.226491 0.916669 N\n0.295117 0.773509 0.083331 N\n0.367578 0.479594 0.670326 O\n0.632422 0.520406 0.329674 O\n0.867578 0.520406 0.829674 O\n0.132422 0.479594 0.170326 O\n0.499626 0.053693 0.786104 O\n0.500374 0.946307 0.213896 O\n0.999626 0.946307 0.713896 O\n0.000374 0.053693 0.286104 O\n0.277103 0.965902 0.652874 O\n0.722897 0.034098 0.347126 O\n0.777103 0.034098 0.847126 O\n0.222897 0.965902 0.152874 O\n0.143152 0.477269 0.957981 O\n0.856848 0.522731 0.042019 O\n0.643152 0.522731 0.542019 O\n0.356848 0.477269 0.457981 O\n0.273905 0.088093 0.926314 O\n0.726095 0.911907 0.073686 O\n0.773905 0.911907 0.573686 O\n0.226095 0.088093 0.426314 O\n0.395644 0.481473 0.912886 O\n0.604356 0.518527 0.087114 O\n0.895644 0.518527 0.587114 O\n0.104356 0.481473 0.412886 O\n0.083541 0.867159 0.974037 O\n0.916459 0.132841 0.025963 O\n0.583541 0.132841 0.525963 O\n0.416459 0.867159 0.474037 O\n0.138612 0.471585 0.733718 O\n0.861388 0.528415 0.266282 O\n0.638612 0.528415 0.766282 O\n0.361388 0.471585 0.233718 O\n",
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{
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"id": "mp-1173088",
"created_at": "2022-09-04T14:40:53.096820Z",
"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.683737 0.000000 0.000000\n2.921053 6.506084 0.000000\n3.306891 0.004244 21.915708\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.165551 0.250317 0.668897 Ca\n0.634362 0.749130 0.731121 Ca\n0.765542 0.250138 0.468892 Ca\n0.234458 0.749862 0.531108 Ca\n0.365638 0.250870 0.268879 Ca\n0.834449 0.749683 0.331103 Ca\n0.978775 0.240644 0.068947 Ca\n0.435355 0.758604 0.130903 Ca\n0.564645 0.241396 0.869097 Ca\n0.021225 0.759356 0.931053 Ca\n0.500000 0.500000 0.000000 Ta\n0.099890 0.499941 0.800327 Ti\n0.099788 0.000369 0.799819 Ti\n0.699923 0.500021 0.599990 Ti\n0.699980 0.000010 0.600040 Ti\n0.300077 0.499979 0.400010 Ti\n0.300020 0.999990 0.399960 Ti\n0.900110 0.500059 0.199673 Ti\n0.900212 0.999631 0.200181 Ti\n0.500000 0.000000 0.000000 Al\n0.163757 0.749935 0.671887 Si\n0.635600 0.250075 0.728254 Si\n0.764032 0.750118 0.471819 Si\n0.235968 0.249882 0.528181 Si\n0.364400 0.749925 0.271746 Si\n0.836243 0.250065 0.328113 Si\n0.954847 0.756774 0.071465 Si\n0.434655 0.245888 0.128149 Si\n0.565345 0.754112 0.871851 Si\n0.045153 0.243226 0.928535 Si\n0.425661 0.405271 0.775323 O\n0.239718 0.885996 0.714203 O\n0.113633 0.250203 0.772508 O\n0.045671 0.614466 0.714276 O\n0.799235 0.093487 0.775067 O\n0.000756 0.905932 0.624821 O\n0.753957 0.385723 0.685862 O\n0.686243 0.749939 0.627479 O\n0.025674 0.405940 0.575112 O\n0.560082 0.114116 0.685758 O\n0.839787 0.885947 0.514228 O\n0.374265 0.594006 0.624920 O\n0.713739 0.250048 0.572520 O\n0.645822 0.614375 0.514227 O\n0.399206 0.094143 0.575164 O\n0.600794 0.905857 0.424836 O\n0.354178 0.385625 0.485773 O\n0.286261 0.749952 0.427480 O\n0.625735 0.405994 0.375080 O\n0.160213 0.114053 0.485772 O\n0.439918 0.885884 0.314242 O\n0.974326 0.594060 0.424888 O\n0.313757 0.250061 0.372521 O\n0.246043 0.614277 0.314138 O\n0.999244 0.094068 0.375179 O\n0.200765 0.906513 0.224933 O\n0.954329 0.385534 0.285724 O\n0.886367 0.749797 0.227492 O\n0.226548 0.404268 0.174888 O\n0.760282 0.114004 0.285797 O\n0.039593 0.885451 0.114199 O\n0.574339 0.594729 0.224677 O\n0.914195 0.249408 0.172513 O\n0.846352 0.613877 0.114205 O\n0.599337 0.092837 0.175007 O\n0.795459 0.907754 0.024323 O\n0.553294 0.385687 0.086137 O\n0.487177 0.755276 0.026959 O\n0.829968 0.403643 0.974705 O\n0.362286 0.113377 0.084309 O\n0.637714 0.886623 0.915691 O\n0.170032 0.596357 0.025295 O\n0.512823 0.244724 0.973041 O\n0.446706 0.614313 0.913863 O\n0.204541 0.092246 0.975677 O\n0.400663 0.907163 0.824993 O\n0.153648 0.386123 0.885795 O\n0.085805 0.750592 0.827487 O\n0.960407 0.114549 0.885801 O\n0.773452 0.595732 0.825112 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.6111282596138374,
"density_atomic": 0.08394512170268352,
"volume": 953.0035620574077,
"volume_molar": 7.17390199436388,
"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -677.9454236500001,
"energy_per_atom": -8.474317795625002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.5954236500002,
"band_gap": 2.7784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0400912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.018000Z",
"spacegroup": 2
},
{
"id": "mp-765988",
"created_at": "2022-09-04T14:41:00.093900Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.318129 -0.005963 -0.041320\n2.570106 5.120938 4.729643\n-1.447091 -4.042338 9.603055\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.436490 0.143165 0.031794 Li\n0.436551 0.143197 0.531711 Li\n0.497262 0.505429 0.248020 V\n0.497377 0.505395 0.748038 V\n0.995361 0.996267 0.500439 Fe\n0.995420 0.995799 0.000584 Fe\n0.118134 0.230715 0.224284 P\n0.118144 0.230752 0.724293 P\n0.877041 0.773348 0.778308 P\n0.876967 0.773473 0.278316 P\n0.703383 0.344830 0.002148 H\n0.703319 0.344916 0.502015 H\n0.326458 0.667380 0.994152 H\n0.326436 0.667405 0.494113 H\n0.320093 0.719341 0.071269 O\n0.320101 0.719275 0.571262 O\n0.803428 0.373408 0.170832 O\n0.803469 0.373502 0.670700 O\n0.708657 0.638821 0.812743 O\n0.708202 0.639315 0.312615 O\n0.178033 0.081648 0.144001 O\n0.178223 0.081620 0.643976 O\n0.196748 0.124186 0.380056 O\n0.196715 0.124140 0.880046 O\n0.782979 0.894793 0.623878 O\n0.782988 0.894807 0.123875 O\n0.824179 0.920077 0.858479 O\n0.824310 0.920228 0.358446 O\n0.300472 0.352985 0.187729 O\n0.300500 0.353025 0.687746 O\n0.192158 0.630096 0.824682 O\n0.192107 0.630171 0.324645 O\n0.663569 0.280680 0.934604 O\n0.663539 0.280732 0.434513 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.085092660836715,
"density_atomic": 0.09353117501206852,
"volume": 363.5151594707637,
"volume_molar": 6.4386454668434885,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.41473885,
"energy_per_atom": -7.3945511426470585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.76273885,
"band_gap": 1.7801,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.166000Z",
"spacegroup": 1
}
]
}