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{
"id": "mp-33528",
"created_at": "2022-09-04T14:44:24.590244Z",
"structure_string": "Nb4 P8 O28\n1.0\n8.457718 0.000000 0.000000\n0.000000 8.457718 0.000000\n0.000000 0.000000 8.457718\nNb P O\n4 8 28\ndirect\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.500000 0.000000 Nb\n0.108097 0.608097 0.891903 P\n0.108097 0.891903 0.391903 P\n0.391903 0.391903 0.391903 P\n0.391903 0.108097 0.891903 P\n0.608097 0.608097 0.608097 P\n0.608097 0.891903 0.108097 P\n0.891903 0.108097 0.608097 P\n0.891903 0.391903 0.108097 P\n0.059159 0.721969 0.423456 O\n0.076544 0.940841 0.221969 O\n0.278031 0.923456 0.440841 O\n0.500000 0.000000 0.000000 O\n0.559159 0.778031 0.576544 O\n0.559159 0.721969 0.076544 O\n0.576544 0.559159 0.778031 O\n0.576544 0.940841 0.278031 O\n0.721969 0.423456 0.059159 O\n0.778031 0.576544 0.559159 O\n0.778031 0.923456 0.059159 O\n0.923456 0.440841 0.278031 O\n0.940841 0.221969 0.076544 O\n0.000000 0.500000 0.000000 O\n0.059159 0.778031 0.923456 O\n0.076544 0.559159 0.721969 O\n0.221969 0.076544 0.940841 O\n0.221969 0.423456 0.440841 O\n0.278031 0.576544 0.940841 O\n0.423456 0.059159 0.721969 O\n0.423456 0.440841 0.221969 O\n0.440841 0.278031 0.923456 O\n0.440841 0.221969 0.423456 O\n0.500000 0.500000 0.500000 O\n0.721969 0.076544 0.559159 O\n0.923456 0.059159 0.778031 O\n0.940841 0.278031 0.576544 O\n0.000000 0.000000 0.500000 O\n",
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{
"id": "mp-723024",
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"structure_string": "Sr1 La9 Mg1 Ga9 O29\n1.0\n5.557385 0.000000 0.000000\n-2.777807 4.843774 0.000000\n-0.069573 -3.085289 22.839976\nSr La Mg Ga O\n1 9 1 9 29\ndirect\n0.763951 0.213856 0.845916 Sr\n0.246396 0.393163 0.954516 La\n0.749973 0.796636 0.651438 La\n0.292318 0.031247 0.743993 La\n0.749631 0.394822 0.448430 La\n0.248783 0.602819 0.553047 La\n0.747458 0.993655 0.249202 La\n0.248421 0.202219 0.352565 La\n0.735922 0.587391 0.051024 La\n0.247850 0.801399 0.152174 La\n0.469927 0.583599 0.797175 Mg\n0.029482 0.811537 0.905147 Ga\n0.000679 0.398967 0.701420 Ga\n0.999953 0.999867 0.500478 Ga\n0.501614 0.202381 0.598146 Ga\n0.999363 0.598958 0.300313 Ga\n0.498635 0.798784 0.400623 Ga\n0.998909 0.198730 0.100914 Ga\n0.497904 0.398441 0.200840 Ga\n0.504631 0.005297 0.999016 Ga\n0.731019 0.384675 0.933783 O\n0.697927 0.830801 0.953754 O\n0.756968 0.972101 0.737137 O\n0.728980 0.452559 0.758262 O\n0.189090 0.815919 0.965969 O\n0.780199 0.362933 0.644391 O\n0.262522 0.765654 0.840930 O\n0.754428 0.566723 0.532657 O\n0.238215 0.226284 0.868910 O\n0.708096 0.029056 0.558769 O\n0.228645 0.423670 0.750245 O\n0.797722 0.974764 0.440529 O\n0.293980 0.371039 0.637826 O\n0.750717 0.167081 0.333065 O\n0.258192 0.837025 0.663587 O\n0.704475 0.627915 0.358472 O\n0.204118 0.022304 0.558279 O\n0.797981 0.574103 0.240201 O\n0.297247 0.975838 0.439968 O\n0.747446 0.766502 0.133878 O\n0.252104 0.434995 0.466530 O\n0.703555 0.229079 0.157735 O\n0.204646 0.626247 0.358866 O\n0.797792 0.168192 0.039752 O\n0.296873 0.574780 0.240642 O\n0.251718 0.033451 0.266373 O\n0.202536 0.225012 0.159812 O\n0.295089 0.169874 0.043034 O\n0.259321 0.631498 0.066790 O\n",
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"elements": [
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"O"
],
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"density": 6.626687012320859,
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"volume": 614.8228495682042,
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"formula_full": "Sr1 La9 Mg1 Ga9 O29",
"formula_reduced": "SrLa9MgGa9O29",
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"energy": -331.66534740000003,
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"spacegroup": 1
},
{
"id": "mp-707343",
"created_at": "2022-09-04T14:41:46.381221Z",
"structure_string": "Zr2 H24 C4 N12 F12\n1.0\n8.290869 0.000000 0.000000\n-3.634709 7.564356 0.000000\n-2.172705 -3.072725 9.331889\nZr H C N F\n2 24 4 12 12\ndirect\n0.479497 0.142691 0.154745 Zr\n0.520503 0.857309 0.845255 Zr\n0.280240 0.012011 0.415795 H\n0.719760 0.987989 0.584205 H\n0.249450 0.923219 0.560124 H\n0.750550 0.076781 0.439876 H\n0.277716 0.320977 0.776046 H\n0.722284 0.679023 0.223954 H\n0.252848 0.100462 0.768836 H\n0.747152 0.899538 0.231164 H\n0.346014 0.663953 0.116271 H\n0.653986 0.336047 0.883729 H\n0.355357 0.460418 0.115886 H\n0.644643 0.539582 0.884114 H\n0.084769 0.197043 0.108911 H\n0.915231 0.802957 0.891089 H\n0.920001 0.232415 0.176754 H\n0.079999 0.767585 0.823246 H\n0.327539 0.310137 0.441361 H\n0.672461 0.689863 0.558639 H\n0.313225 0.435923 0.590473 H\n0.686775 0.564077 0.409527 H\n0.090195 0.485112 0.818641 H\n0.909805 0.514888 0.181359 H\n0.125473 0.708622 0.196313 H\n0.874527 0.291378 0.803687 H\n0.127089 0.463732 0.157743 C\n0.872911 0.536268 0.842257 C\n0.264478 0.175396 0.586440 C\n0.735522 0.824604 0.413560 C\n0.741881 0.977667 0.487225 N\n0.258119 0.022333 0.512775 N\n0.247135 0.192421 0.717414 N\n0.752865 0.807579 0.282586 N\n0.704669 0.459712 0.862593 N\n0.295331 0.540288 0.137407 N\n0.042286 0.285339 0.152601 N\n0.957714 0.714661 0.847399 N\n0.278064 0.308946 0.526574 N\n0.721936 0.691054 0.473426 N\n0.949884 0.428769 0.811169 N\n0.050116 0.571231 0.188831 N\n0.746168 0.870048 0.984945 F\n0.253832 0.129952 0.015055 F\n0.410456 0.862400 0.027597 F\n0.589544 0.137600 0.972403 F\n0.460777 0.298954 0.325986 F\n0.539223 0.701046 0.674014 F\n0.648039 0.421480 0.164637 F\n0.351961 0.578520 0.835363 F\n0.725193 0.153096 0.264526 F\n0.274807 0.846904 0.735474 F\n0.311491 0.948791 0.237050 F\n0.688509 0.051209 0.762950 F\n",
"nsites": 54,
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"elements": [
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"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Zr",
"density": 1.8463615917407465,
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"formula_full": "Zr2 H24 C4 N12 F12",
"formula_reduced": "ZrH12C2(NF)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -331.69279225,
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"updated_at": "2021-11-28T01:35:24.621000Z",
"spacegroup": 2
},
{
"id": "mp-1667122",
"created_at": "2022-09-04T14:48:14.370040Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-4.639764 0.240976 4.807842\n5.223350 0.020172 7.017977\n-3.277437 7.598669 0.077547\nLi Mn Co O\n14 8 2 24\ndirect\n0.915187 0.251457 0.335300 Li\n0.415161 0.751353 0.335250 Li\n0.682107 0.995720 0.825432 Li\n0.181911 0.495825 0.825580 Li\n0.414740 0.748989 0.831395 Li\n0.914726 0.249087 0.831401 Li\n0.831333 0.497754 0.158786 Li\n0.331166 0.997739 0.158866 Li\n0.495971 0.506141 0.512689 Li\n0.995846 0.006133 0.512702 Li\n0.746857 0.749904 0.994058 Li\n0.246734 0.249950 0.994056 Li\n0.581037 0.248809 0.674376 Li\n0.081032 0.748790 0.674274 Li\n0.997717 0.000106 0.995281 Mn\n0.329638 0.000872 0.668021 Mn\n0.584644 0.250501 0.164270 Mn\n0.752710 0.751622 0.502775 Mn\n0.497769 0.500038 0.995240 Mn\n0.829813 0.500884 0.667935 Mn\n0.084728 0.750518 0.164229 Mn\n0.252802 0.251743 0.502896 Mn\n0.169310 0.500015 0.336447 Co\n0.669283 0.000034 0.336529 Co\n0.506956 0.484961 0.229399 O\n0.006934 0.984930 0.229440 O\n0.830668 0.514304 0.431381 O\n0.330650 0.014339 0.431533 O\n0.066388 0.751076 0.406193 O\n0.566504 0.251115 0.406222 O\n0.776608 0.747079 0.256802 O\n0.276678 0.247091 0.256858 O\n0.894952 0.236973 0.089500 O\n0.394964 0.736946 0.089476 O\n0.445015 0.761368 0.573972 O\n0.945249 0.261380 0.573953 O\n0.681168 0.984951 0.578620 O\n0.181346 0.485017 0.578586 O\n0.177490 0.514076 0.083125 O\n0.677413 0.014109 0.083204 O\n0.756945 0.738806 0.729544 O\n0.256953 0.238943 0.729610 O\n0.569646 0.264571 0.938917 O\n0.069585 0.764618 0.938922 O\n0.297399 0.005138 0.914658 O\n0.797630 0.505068 0.914621 O\n0.495440 0.494540 0.768806 O\n0.995198 0.994619 0.768872 O\n",
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"elements": [
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"density_atomic": 0.11087447314185256,
"volume": 432.92201207205653,
"volume_molar": 5.431494364167382,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
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"energy": -331.69939902,
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},
{
"id": "mp-1204424",
"created_at": "2022-09-04T14:40:15.413656Z",
"structure_string": "Na12 As4 S16 O32\n1.0\n9.496072 0.000000 -1.620261\n0.000000 11.031847 0.000000\n0.154088 0.000000 11.869781\nNa As S O\n12 4 16 32\ndirect\n0.000000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.309121 0.917875 0.918408 Na\n0.690879 0.417875 0.581592 Na\n0.690879 0.082125 0.081592 Na\n0.309121 0.582125 0.418408 Na\n0.885415 0.370959 0.940536 Na\n0.114585 0.870959 0.559464 Na\n0.114585 0.629041 0.059464 Na\n0.885415 0.129041 0.440536 Na\n0.705742 0.794319 0.735157 As\n0.294258 0.294319 0.764843 As\n0.294258 0.205681 0.264843 As\n0.705742 0.705681 0.235157 As\n0.772666 0.078054 0.780904 S\n0.227334 0.578054 0.719096 S\n0.227334 0.921946 0.219096 S\n0.772666 0.421946 0.280904 S\n0.652446 0.692582 0.537193 S\n0.347554 0.192582 0.962807 S\n0.347554 0.307418 0.462807 S\n0.652446 0.807418 0.037193 S\n0.556596 0.702357 0.826845 S\n0.443404 0.202357 0.673155 S\n0.443404 0.297643 0.173155 S\n0.556596 0.797643 0.326845 S\n0.914491 0.608544 0.807480 S\n0.085509 0.108544 0.692520 S\n0.085509 0.391456 0.192520 S\n0.914491 0.891456 0.307480 S\n0.218340 0.380133 0.471462 O\n0.781660 0.880133 0.028538 O\n0.781660 0.619867 0.528538 O\n0.218340 0.119867 0.971462 O\n0.152743 0.672965 0.520834 O\n0.847257 0.172965 0.979166 O\n0.847257 0.327035 0.479166 O\n0.152743 0.827035 0.020834 O\n0.837205 0.129112 0.680694 O\n0.162795 0.629112 0.819306 O\n0.162795 0.870888 0.319306 O\n0.837205 0.370888 0.180694 O\n0.412516 0.066079 0.651015 O\n0.587484 0.566079 0.848985 O\n0.587484 0.933921 0.348985 O\n0.412516 0.433921 0.151015 O\n0.470780 0.112451 0.955359 O\n0.529220 0.612451 0.544641 O\n0.529220 0.887549 0.044641 O\n0.470780 0.387549 0.455359 O\n0.111802 0.988246 0.749774 O\n0.888198 0.488246 0.750226 O\n0.888198 0.011754 0.250226 O\n0.111802 0.511754 0.249774 O\n0.749661 0.190340 0.866404 O\n0.250339 0.690340 0.633596 O\n0.250339 0.809660 0.133596 O\n0.749661 0.309660 0.366404 O\n0.906998 0.597220 0.931710 O\n0.093002 0.097220 0.568290 O\n0.093002 0.402780 0.068290 O\n0.906998 0.902780 0.431710 O\n",
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"density_atomic": 0.05135516810361013,
"volume": 1246.2231624065305,
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"formula_full": "Na12 As4 S16 O32",
"formula_reduced": "Na3As(SO2)4",
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"energy": -331.70289373,
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"spacegroup": 14
},
{
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"elements": [
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],
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"formula_full": "Cs8 K32 Tl8 O32",
"formula_reduced": "CsK4TlO4",
"formula_anonymous": "ABC4D4",
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"updated_at": "2021-11-28T01:34:31.933000Z",
"spacegroup": 61
},
{
"id": "mp-1226881",
"created_at": "2022-09-04T14:48:02.193368Z",
"structure_string": "Cs2 Nb8 Ag2 P4 S40\n1.0\n12.951337 0.000000 0.000000\n0.000000 7.896629 0.000000\n0.000000 0.986562 14.948913\nCs Nb Ag P S\n2 8 2 4 40\ndirect\n0.522619 0.999715 0.737606 Cs\n0.022619 0.000285 0.262394 Cs\n0.535066 0.571543 0.499341 Nb\n0.035066 0.428457 0.500659 Nb\n0.464679 0.428552 0.000911 Nb\n0.964679 0.571448 0.999089 Nb\n0.825955 0.564371 0.500692 Nb\n0.325955 0.435629 0.499308 Nb\n0.173829 0.435060 0.999375 Nb\n0.673829 0.564940 0.000625 Nb\n0.500414 0.000031 0.249577 Ag\n0.000414 0.999969 0.750423 Ag\n0.682949 0.870046 0.396746 P\n0.182949 0.129954 0.603254 P\n0.317201 0.130486 0.103045 P\n0.817201 0.869514 0.896955 P\n0.683537 0.022556 0.284030 S\n0.183537 0.977444 0.715970 S\n0.316817 0.977646 0.216273 S\n0.816817 0.022354 0.783727 S\n0.972106 0.654403 0.598710 S\n0.472106 0.345597 0.401290 S\n0.027674 0.345206 0.901199 S\n0.527674 0.654794 0.098801 S\n0.678210 0.375053 0.564843 S\n0.178210 0.624947 0.435157 S\n0.321291 0.624069 0.935178 S\n0.821291 0.375931 0.064822 S\n0.886766 0.332920 0.404496 S\n0.386766 0.667080 0.595504 S\n0.112832 0.666319 0.095559 S\n0.612832 0.333681 0.904441 S\n0.915967 0.419283 0.634827 S\n0.415967 0.580717 0.365173 S\n0.084082 0.580208 0.865085 S\n0.584082 0.419792 0.134915 S\n0.680783 0.610242 0.377201 S\n0.180783 0.389758 0.622799 S\n0.318916 0.389766 0.123125 S\n0.818916 0.610234 0.876875 S\n0.550605 0.897307 0.470774 S\n0.050605 0.102693 0.529226 S\n0.449543 0.102611 0.029868 S\n0.949543 0.897389 0.970132 S\n0.818089 0.892576 0.466730 S\n0.318089 0.107424 0.533270 S\n0.181704 0.106712 0.034100 S\n0.681704 0.893288 0.965900 S\n0.681397 0.608847 0.616734 S\n0.181397 0.391153 0.383266 S\n0.318739 0.389844 0.883667 S\n0.818739 0.610156 0.116333 S\n0.943649 0.566651 0.366274 S\n0.443649 0.433349 0.633726 S\n0.055512 0.432541 0.133420 S\n0.555512 0.567459 0.866580 S\n",
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}
]
}