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{
"id": "mp-1245022",
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"structure_string": "In40 O60\n1.0\n11.824224 0.391176 0.023693\n0.382422 11.353935 -0.311196\n0.032136 -0.313289 11.373688\nIn O\n40 60\ndirect\n0.828996 0.460188 0.170995 In\n0.214771 0.993322 0.023493 In\n0.482414 0.883231 0.118157 In\n0.923852 0.401283 0.903250 In\n0.018870 0.671547 0.935864 In\n0.750603 0.045967 0.672176 In\n0.157436 0.208110 0.833939 In\n0.397432 0.215857 0.027654 In\n0.248713 0.697864 0.128151 In\n0.748335 0.570222 0.435747 In\n0.341772 0.991786 0.618395 In\n0.665279 0.119633 0.200116 In\n0.838764 0.312788 0.664171 In\n0.002098 0.907865 0.192511 In\n0.237280 0.247305 0.487183 In\n0.703264 0.220118 0.956389 In\n0.529129 -0.001567 0.860635 In\n0.917306 0.832325 0.520932 In\n0.570579 0.365222 0.441224 In\n0.525834 0.635757 0.929694 In\n0.289564 0.793932 0.815208 In\n0.225902 0.509187 0.808490 In\n0.979034 0.166725 0.122466 In\n0.064432 0.931593 0.722113 In\n0.294976 0.410519 0.321639 In\n0.535881 0.422880 0.171953 In\n0.040564 0.477323 0.592010 In\n0.201453 0.689727 0.547409 In\n0.451416 0.685397 0.376506 In\n0.980310 0.127760 0.464389 In\n0.281015 0.909439 0.351139 In\n0.747195 0.811814 0.280079 In\n0.012603 0.636062 0.298022 In\n0.105253 0.453570 0.105055 In\n0.787817 0.616318 0.725916 In\n0.596700 0.812302 0.578594 In\n0.512117 0.055232 0.426573 In\n0.417526 0.248324 0.715604 In\n0.496799 0.544229 0.658650 In\n0.756848 0.858744 0.958947 In\n0.803258 0.173540 0.116158 O\n0.029096 0.003293 0.037858 O\n0.891160 0.918511 0.693841 O\n0.852018 0.724096 0.868717 O\n0.174537 0.018053 0.830317 O\n0.227568 0.177017 0.008936 O\n0.588911 0.798476 0.989855 O\n0.821610 0.873183 0.131276 O\n0.214725 0.520254 0.612637 O\n0.264679 0.730832 0.389592 O\n0.498118 0.189899 0.867700 O\n0.062952 0.288100 0.511515 O\n0.775905 0.938283 0.428290 O\n0.823134 0.625594 0.278294 O\n0.947617 0.538980 0.033888 O\n0.452851 0.374936 0.596608 O\n0.676435 0.028049 0.964244 O\n0.030978 0.656894 0.496951 O\n0.793964 0.448948 0.786673 O\n0.441649 0.894168 0.469196 O\n0.573475 0.246507 0.093264 O\n0.041007 0.515162 0.787798 O\n0.032992 0.303347 0.027961 O\n0.991059 0.447976 0.256788 O\n0.050643 0.968633 0.529709 O\n0.941489 0.814537 0.336149 O\n0.491512 0.100294 0.612127 O\n0.110595 0.767319 0.816805 O\n0.198391 0.549837 0.239102 O\n0.288399 0.337329 0.833614 O\n0.188268 0.567952 0.987655 O\n0.683917 0.429679 0.288929 O\n0.773273 0.716521 0.572383 O\n0.578462 0.201517 0.355185 O\n0.258089 0.167629 0.655531 O\n0.375852 0.613709 0.805633 O\n0.626722 0.724762 0.383613 O\n0.767419 0.387854 0.013576 O\n0.394097 0.780279 0.225639 O\n0.462377 0.690606 0.564133 O\n0.227692 0.848304 0.639240 O\n0.416930 0.023688 0.026810 O\n0.611341 0.627314 0.772846 O\n0.823901 0.168345 0.548806 O\n0.412163 0.905807 0.765069 O\n0.648698 0.912183 0.733486 O\n0.992127 0.264816 0.777862 O\n0.369514 0.347963 0.161889 O\n0.454015 0.492549 0.348611 O\n0.483621 0.567352 0.080393 O\n0.741654 0.201968 0.777527 O\n0.646442 0.483587 0.550989 O\n0.589766 0.966179 0.249683 O\n0.189100 0.929452 0.201015 O\n0.675595 0.972612 0.503788 O\n0.869730 0.473220 0.559553 O\n0.064139 0.728749 0.133684 O\n0.313663 0.081632 0.418154 O\n0.984747 0.088731 0.284873 O\n0.306295 0.814497 0.000340 O\n",
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{
"id": "mp-778844",
"created_at": "2022-09-04T14:39:26.288906Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.218931 0.000000 0.000000\n2.605745 4.531750 0.000000\n-0.311243 -0.547681 -20.794567\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.019539 0.672963 0.333258 Li\n0.981438 0.654066 0.083627 Li\n0.016080 0.670157 0.834920 Li\n0.977702 0.655597 0.582395 Li\n0.013807 0.355273 0.207912 Li\n0.987777 0.344349 0.458163 Li\n0.014911 0.345119 0.708286 Li\n0.987936 0.339682 0.958589 Li\n0.326376 0.326252 0.567504 Mn\n0.653010 0.671869 0.439232 Fe\n0.651523 0.672283 0.940306 Fe\n0.321656 0.318761 0.066140 Fe\n0.681682 0.001783 0.315338 Fe\n0.679780 0.002119 0.815741 Fe\n0.346155 0.011754 0.191111 Fe\n0.330107 0.996485 0.692516 Fe\n0.664355 0.995654 0.063249 B\n0.659719 0.997404 0.563114 B\n0.666006 0.671385 0.187804 B\n0.668244 0.669020 0.689758 B\n0.337929 0.332365 0.312554 B\n0.336479 0.331197 0.813610 B\n0.335820 0.008650 0.436748 B\n0.331266 0.002965 0.938253 B\n0.679164 0.935383 0.208238 O\n0.683905 0.933807 0.709246 O\n0.677285 0.740610 0.048249 O\n0.398887 0.977177 0.082386 O\n0.681148 0.747054 0.547217 O\n0.391409 0.967419 0.584278 O\n0.390961 0.422506 0.173538 O\n0.080958 0.738504 0.429942 O\n0.396010 0.419518 0.675304 O\n0.077928 0.733012 0.931382 O\n0.921876 0.658011 0.180479 O\n0.922866 0.650061 0.682545 O\n0.084843 0.355263 0.306959 O\n0.083763 0.353924 0.807928 O\n0.916991 0.271128 0.057377 O\n0.603601 0.578751 0.331226 O\n0.905830 0.274243 0.556428 O\n0.601943 0.576787 0.832405 O\n0.611782 0.034104 0.422062 O\n0.608091 0.029168 0.923367 O\n0.324908 0.259306 0.457465 O\n0.322809 0.254931 0.958623 O\n0.322639 0.062591 0.298074 O\n0.321102 0.060789 0.798952 O\n",
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"formula_full": "Li8 Mn1 Fe7 B8 O24",
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{
"id": "mp-1245208",
"created_at": "2022-09-04T14:39:26.334116Z",
"structure_string": "Cr32 O48\n1.0\n10.190651 0.181061 0.067860\n0.154844 8.707278 -0.058436\n0.062590 -0.023984 10.351175\nCr O\n32 48\ndirect\n0.654484 0.702097 0.667492 Cr\n0.812892 0.430904 0.379065 Cr\n0.984437 0.155439 0.862944 Cr\n0.315915 0.162179 0.375177 Cr\n0.594048 0.493426 0.190422 Cr\n0.827376 0.984892 0.132300 Cr\n0.237439 0.772590 0.732753 Cr\n0.023668 0.466527 0.588966 Cr\n0.406384 0.613534 0.452541 Cr\n0.545785 0.837997 0.915836 Cr\n0.757661 0.495058 0.857050 Cr\n0.105186 0.313493 0.149934 Cr\n0.678762 0.819783 0.333320 Cr\n0.838757 0.646030 0.111238 Cr\n0.969613 0.795213 0.824525 Cr\n0.740505 0.310342 0.642530 Cr\n0.477187 0.061336 0.667096 Cr\n0.078370 0.482335 0.874887 Cr\n0.826163 0.955871 0.606129 Cr\n0.307098 0.635831 0.981231 Cr\n0.373766 0.857831 0.235780 Cr\n0.131355 0.812708 0.456739 Cr\n0.096193 0.926922 0.048905 Cr\n0.841199 0.306747 0.110037 Cr\n0.660683 0.170917 0.871124 Cr\n0.418746 0.457902 0.751205 Cr\n0.078821 0.612250 0.262622 Cr\n0.206722 0.143345 0.735339 Cr\n0.350415 0.076063 0.049029 Cr\n0.322332 0.447381 0.210238 Cr\n0.982421 0.100160 0.385448 Cr\n0.599211 0.188139 0.356970 Cr\n0.268466 0.455755 0.871616 O\n0.306747 0.967781 0.686101 O\n0.912443 0.612695 0.925463 O\n0.927929 0.962689 0.961668 O\n0.728382 0.478461 0.046957 O\n0.750799 0.028282 0.318243 O\n0.151205 0.772742 0.919307 O\n0.708065 0.821237 0.106373 O\n0.009710 0.998522 0.724021 O\n0.178975 0.084439 0.921475 O\n0.733193 0.611072 0.283623 O\n0.168629 0.047475 0.426616 O\n0.711296 0.322138 0.249854 O\n0.971483 0.146615 0.193228 O\n0.255348 0.695831 0.312018 O\n0.079747 0.630638 0.723247 O\n0.401884 0.837024 0.046954 O\n0.964378 0.917792 0.481581 O\n0.502829 0.748196 0.338386 O\n0.600242 0.364020 0.784913 O\n0.923085 0.288248 0.485495 O\n0.732519 0.146564 0.043012 O\n0.194164 0.341572 0.322532 O\n0.823835 0.272336 0.819281 O\n0.703168 0.822338 0.513737 O\n0.465171 0.423244 0.331937 O\n0.807655 0.813435 0.734775 O\n0.271096 0.712652 0.556323 O\n0.000447 0.321482 0.993584 O\n0.511404 0.571031 0.604650 O\n0.469209 0.101937 0.477057 O\n0.678856 0.102864 0.680232 O\n0.636357 0.660232 0.855936 O\n0.225129 0.980466 0.169341 O\n0.446605 0.074523 0.235385 O\n0.170225 0.535476 0.106870 O\n0.387646 0.682587 0.817792 O\n0.497687 0.066835 0.907763 O\n0.981975 0.790641 0.173378 O\n0.288289 0.276153 0.096979 O\n0.942481 0.462432 0.217526 O\n0.028773 0.621824 0.442309 O\n0.445273 0.535044 0.088879 O\n0.669212 0.338806 0.477588 O\n0.549152 0.866347 0.723334 O\n0.790169 0.522667 0.664538 O\n0.069304 0.316043 0.745262 O\n0.360210 0.254665 0.686277 O\n",
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"formula_full": "Cr32 O48",
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{
"id": "mp-757841",
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"structure_string": "Li4 V2 Si14 O32\n1.0\n-3.076930 0.086124 6.599496\n9.120742 6.555281 6.432256\n-4.120424 6.563151 0.142049\nLi V Si O\n4 2 14 32\ndirect\n0.445046 0.194532 0.965227 Li\n0.944952 0.694609 0.465612 Li\n0.926808 0.354897 0.801672 Li\n0.426595 0.854780 0.301635 Li\n0.454912 0.685100 0.536993 V\n0.954947 0.185076 0.036749 V\n0.052891 0.100480 0.657300 Si\n0.552842 0.600288 0.157729 Si\n0.297583 0.418528 0.215347 Si\n0.797574 0.918703 0.715058 Si\n0.627920 0.096189 0.256152 Si\n0.127982 0.596148 0.756285 Si\n0.233934 0.061521 0.265601 Si\n0.733886 0.561523 0.765936 Si\n0.866737 0.413018 0.225596 Si\n0.366726 0.913218 0.725353 Si\n0.550677 0.292705 0.462564 Si\n0.050666 0.792878 0.962318 Si\n0.456070 0.408429 0.807539 Si\n0.955993 0.908516 0.307312 Si\n0.656165 0.165947 0.076695 O\n0.156266 0.665811 0.576714 O\n0.874140 0.030283 0.702339 O\n0.374086 0.530119 0.202753 O\n0.223634 0.130210 0.088797 O\n0.723493 0.630363 0.589261 O\n0.239615 0.028169 0.709434 O\n0.739524 0.527981 0.209952 O\n0.595082 0.166379 0.435220 O\n0.095221 0.666542 0.935101 O\n0.374555 0.365495 0.012627 O\n0.874458 0.865591 0.512401 O\n0.993218 0.207107 0.763295 O\n0.493164 0.706971 0.263566 O\n0.456602 0.023819 0.281731 O\n0.956558 0.523851 0.782025 O\n0.065032 0.433016 0.278495 O\n0.565015 0.933245 0.778236 O\n0.470314 0.308795 0.681596 O\n0.970176 0.808928 0.181328 O\n0.916362 0.345761 0.049913 O\n0.416335 0.845831 0.549815 O\n0.104002 0.124378 0.440831 O\n0.603937 0.624220 0.941303 O\n0.324704 0.511484 0.749927 O\n0.824789 0.011609 0.249619 O\n0.383514 0.341727 0.360913 O\n0.883551 0.841879 0.860588 O\n0.741271 0.349507 0.397380 O\n0.241159 0.849793 0.897220 O\n0.669675 0.442020 0.776520 O\n0.169640 0.942035 0.276431 O\n",
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{
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{
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"id": "mp-1179892",
"created_at": "2022-09-04T14:39:26.504076Z",
"structure_string": "Pb8 C4 Cl8 O12\n1.0\n8.710432 0.000000 0.000000\n0.492386 8.981989 0.000000\n0.137084 0.301105 9.072283\nPb C Cl O\n8 4 8 12\ndirect\n0.138314 0.685456 0.651183 Pb\n0.210725 0.177966 0.664741 Pb\n0.695894 0.779621 0.886469 Pb\n0.429271 0.719804 0.261691 Pb\n0.889396 0.805290 0.313121 Pb\n0.805737 0.321233 0.407692 Pb\n0.639092 0.232549 0.829431 Pb\n0.248040 0.244580 0.123143 Pb\n0.314117 0.471104 0.819420 C\n0.678124 0.501251 0.166920 C\n0.843842 0.512269 0.671140 C\n0.171486 0.514821 0.284516 C\n0.512991 0.203549 0.541785 Cl\n0.024690 0.249686 0.914215 Cl\n0.089047 0.040710 0.337999 Cl\n0.379230 0.009153 0.870878 Cl\n0.638979 0.973254 0.172836 Cl\n0.848129 0.998521 0.676034 Cl\n0.445923 0.766884 0.555457 Cl\n0.974061 0.789781 0.030859 Cl\n0.729500 0.368272 0.146738 O\n0.287246 0.602452 0.865178 O\n0.068095 0.424709 0.250622 O\n0.722595 0.435193 0.672772 O\n0.871736 0.605510 0.771397 O\n0.616192 0.588103 0.065206 O\n0.316396 0.475556 0.258835 O\n0.140093 0.644775 0.340273 O\n0.389183 0.365846 0.894951 O\n0.942034 0.497896 0.561965 O\n0.680716 0.554934 0.303334 O\n0.259124 0.439270 0.689196 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Pb",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Pb",
"density": 5.103024465872979,
"density_atomic": 0.04508386863565389,
"volume": 709.7882450729459,
"volume_molar": 13.357639755070801,
"formula_full": "Pb8 C4 Cl8 O12",
"formula_reduced": "Pb2CCl2O3",
"formula_anonymous": "AB2C2D3",
"energy": -194.01395657,
"energy_per_atom": -6.0629361428125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.85795657,
"band_gap": 3.3583,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.5e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.477000Z",
"spacegroup": 1
},
{
"id": "mp-1222482",
"created_at": "2022-09-04T14:39:26.535221Z",
"structure_string": "Li6 As1 S5 I1\n1.0\n7.218186 0.000000 0.000000\n3.602636 6.338164 0.000000\n3.530950 2.037870 6.050236\nLi As S I\n6 1 5 1\ndirect\n0.966831 0.608771 0.452832 Li\n0.978610 0.974665 0.591407 Li\n0.970530 0.443173 0.974403 Li\n0.593602 0.973305 0.987860 Li\n0.454772 0.988224 0.591370 Li\n0.455497 0.591903 0.982774 Li\n0.500805 0.499013 0.502315 As\n0.744903 0.754566 0.755184 S\n0.372571 0.381128 0.376207 S\n0.378561 0.863914 0.381145 S\n0.379101 0.378746 0.862954 S\n0.869605 0.376343 0.377178 S\n0.014613 0.986248 0.984372 I\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"As",
"S",
"I"
],
"chemical_system": "As-I-Li-S",
"density": 2.422414202915209,
"density_atomic": 0.04696555898294633,
"volume": 276.79857924655875,
"volume_molar": 12.822461587621472,
"formula_full": "Li6 As1 S5 I1",
"formula_reduced": "Li6AsS5I",
"formula_anonymous": "ABC5D6",
"energy": -54.16111334,
"energy_per_atom": -4.166239487692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.26711334,
"band_gap": 1.5398,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.145000Z",
"spacegroup": 1
}
]
}