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{
"id": "mp-849793",
"created_at": "2022-09-04T14:42:04.697396Z",
"structure_string": "Li16 V16 Si16 O64\n1.0\n5.032503 8.940470 0.000000\n-5.032503 8.940470 0.000000\n0.000000 2.587632 16.305554\nLi V Si O\n16 16 16 64\ndirect\n0.202847 0.808931 0.002417 Li\n0.808931 0.202847 0.502417 Li\n0.702945 0.575932 0.253394 Li\n0.261089 0.075654 0.250793 Li\n0.140776 0.309948 0.001236 Li\n0.575932 0.702945 0.753394 Li\n0.705001 0.807848 0.003129 Li\n0.075654 0.261089 0.750793 Li\n0.309948 0.140776 0.501236 Li\n0.807848 0.705001 0.503129 Li\n0.204468 0.567886 0.252046 Li\n0.761999 0.081866 0.253825 Li\n0.640231 0.309235 0.002301 Li\n0.567886 0.204468 0.752046 Li\n0.081866 0.761999 0.753825 Li\n0.309235 0.640231 0.502301 Li\n0.881061 0.270440 0.129607 V\n0.446220 0.771740 0.129624 V\n0.270440 0.881061 0.629607 V\n0.771740 0.446220 0.629624 V\n0.004108 0.321663 0.379503 V\n0.507503 0.882355 0.379390 V\n0.321663 0.004108 0.879503 V\n0.882355 0.507503 0.879390 V\n0.378871 0.273410 0.128802 V\n0.946717 0.770245 0.131497 V\n0.273410 0.378871 0.628802 V\n0.770245 0.946717 0.631497 V\n0.008402 0.822127 0.379845 V\n0.502700 0.383705 0.379950 V\n0.822127 0.008402 0.879845 V\n0.383705 0.502700 0.879950 V\n0.101297 0.916424 0.190441 Si\n0.916424 0.101297 0.690441 Si\n0.167467 0.980521 0.439903 Si\n0.665815 0.537898 0.441075 Si\n0.980521 0.167467 0.939903 Si\n0.537898 0.665815 0.941075 Si\n0.041324 0.418610 0.188693 Si\n0.602675 0.919763 0.190331 Si\n0.418610 0.041324 0.688693 Si\n0.919763 0.602675 0.690331 Si\n0.164930 0.480230 0.439741 Si\n0.667114 0.039111 0.441830 Si\n0.480230 0.164930 0.939741 Si\n0.039111 0.667114 0.941830 Si\n0.543537 0.420143 0.188779 Si\n0.420143 0.543537 0.688779 Si\n0.670898 0.335631 0.112638 O\n0.950339 0.087312 0.202608 O\n0.524463 0.586217 0.200322 O\n0.417794 0.747637 0.020252 O\n0.335631 0.670898 0.612638 O\n0.505967 0.547674 0.424465 O\n0.984035 0.242142 0.021401 O\n0.255624 0.930124 0.178519 O\n0.087312 0.950339 0.702608 O\n0.002310 0.137975 0.424559 O\n0.586217 0.524463 0.700322 O\n0.747637 0.417794 0.520252 O\n0.547674 0.505967 0.924465 O\n0.790566 0.470029 0.361168 O\n0.292899 0.970149 0.363052 O\n0.876591 0.440454 0.171611 O\n0.242142 0.984035 0.521401 O\n0.930124 0.255624 0.678519 O\n0.137975 0.002310 0.924559 O\n0.628434 0.709871 0.455249 O\n0.593489 0.840559 0.112222 O\n0.107125 0.298238 0.270206 O\n0.604905 0.808015 0.272781 O\n0.470029 0.790566 0.861168 O\n0.970149 0.292899 0.863052 O\n0.440454 0.876591 0.671611 O\n0.168948 0.339896 0.111284 O\n0.448373 0.089328 0.201039 O\n0.132596 0.337537 0.449795 O\n0.709871 0.628434 0.955249 O\n0.840559 0.593489 0.612222 O\n0.298238 0.107125 0.770206 O\n0.808015 0.604905 0.772781 O\n0.023650 0.583131 0.202148 O\n0.919766 0.745126 0.021874 O\n0.339896 0.168948 0.611284 O\n0.509014 0.047158 0.423502 O\n0.480515 0.244776 0.020001 O\n0.755971 0.934886 0.177271 O\n0.089328 0.448373 0.701039 O\n0.337537 0.132596 0.949795 O\n0.002069 0.640468 0.425589 O\n0.583131 0.023650 0.702148 O\n0.745126 0.919766 0.521874 O\n0.047158 0.509014 0.923502 O\n0.288803 0.466878 0.361263 O\n0.796057 0.972156 0.363618 O\n0.244776 0.480515 0.520001 O\n0.379642 0.439707 0.171793 O\n0.934886 0.755971 0.677271 O\n0.640468 0.002069 0.925589 O\n0.626785 0.212286 0.455483 O\n0.090568 0.843157 0.110129 O\n0.102324 0.797186 0.268702 O\n0.607697 0.310339 0.273808 O\n0.466878 0.288803 0.861263 O\n0.972156 0.796057 0.863618 O\n0.439707 0.379642 0.671793 O\n0.212286 0.626785 0.955483 O\n0.139538 0.835302 0.449002 O\n0.843157 0.090568 0.610129 O\n0.797186 0.102324 0.768702 O\n0.310339 0.607697 0.773808 O\n0.835302 0.139538 0.949002 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.7155060965161786,
"density_atomic": 0.07633225197950005,
"volume": 1467.2696939437728,
"volume_molar": 7.889379133760286,
"formula_full": "Li16 V16 Si16 O64",
"formula_reduced": "LiVSiO4",
"formula_anonymous": "ABCD4",
"energy": -881.81370749,
"energy_per_atom": -7.873336674017857,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -810.64570749,
"band_gap": 2.5348,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3657754,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.587000Z",
"spacegroup": 9
},
{
"id": "mp-849796",
"created_at": "2022-09-04T14:48:19.547980Z",
"structure_string": "Na2 Zn8 H36 S2 Cl2 O32\n1.0\n4.235618 -7.336305 0.000000\n4.235618 7.336305 0.000000\n0.000000 0.000000 13.189807\nNa Zn H S Cl O\n2 8 36 2 2 32\ndirect\n0.333333 0.666667 0.091890 Na\n0.666667 0.333333 0.908110 Na\n0.127524 0.713627 0.492586 Zn\n0.000000 0.000000 0.637539 Zn\n0.000000 0.000000 0.362461 Zn\n0.286373 0.413897 0.492586 Zn\n0.586103 0.872476 0.492586 Zn\n0.413897 0.127524 0.507414 Zn\n0.713627 0.586103 0.507414 Zn\n0.872476 0.286373 0.507414 Zn\n0.008831 0.459660 0.215896 H\n0.234025 0.909031 0.654805 H\n0.241363 0.923984 0.204778 H\n0.272511 0.951722 0.998240 H\n0.241966 0.822423 0.907535 H\n0.119388 0.478520 0.354780 H\n0.048278 0.320789 0.998240 H\n0.359132 0.880612 0.354780 H\n0.076016 0.317378 0.204778 H\n0.090969 0.324993 0.654805 H\n0.177577 0.419543 0.907535 H\n0.450828 0.991169 0.215896 H\n0.317378 0.241363 0.795222 H\n0.324993 0.234025 0.345195 H\n0.320789 0.272511 0.001760 H\n0.521480 0.640868 0.354780 H\n0.580457 0.758034 0.907535 H\n0.459660 0.450828 0.784104 H\n0.540340 0.549172 0.215896 H\n0.419543 0.241966 0.092465 H\n0.478520 0.359132 0.645220 H\n0.679211 0.727489 0.998240 H\n0.675007 0.765975 0.654805 H\n0.682622 0.758637 0.204778 H\n0.549172 0.008831 0.784104 H\n0.822423 0.580457 0.092465 H\n0.909031 0.675007 0.345195 H\n0.923984 0.682622 0.795222 H\n0.640868 0.119388 0.645220 H\n0.951722 0.679211 0.001760 H\n0.880612 0.521480 0.645220 H\n0.758034 0.177577 0.092465 H\n0.727489 0.048278 0.001760 H\n0.758637 0.076016 0.795222 H\n0.765975 0.090969 0.345195 H\n0.991169 0.540340 0.784104 H\n0.333333 0.666667 0.723200 S\n0.666667 0.333333 0.276800 S\n0.000000 0.000000 0.811073 Cl\n0.000000 0.000000 0.188927 Cl\n0.186377 0.936943 0.592956 O\n0.221399 0.821544 0.980781 O\n0.105547 0.478983 0.429269 O\n0.328306 0.880795 0.215455 O\n0.119205 0.447510 0.215455 O\n0.320418 0.826513 0.761272 O\n0.373436 0.894453 0.429269 O\n0.173487 0.493905 0.761272 O\n0.063057 0.249435 0.592956 O\n0.178456 0.399855 0.980781 O\n0.333333 0.666667 0.609766 O\n0.249435 0.186377 0.407044 O\n0.506095 0.679582 0.761272 O\n0.521017 0.626564 0.429269 O\n0.600145 0.778601 0.980781 O\n0.552490 0.671694 0.215455 O\n0.447510 0.328306 0.784545 O\n0.399855 0.221399 0.019219 O\n0.478983 0.373436 0.570731 O\n0.493905 0.320418 0.238728 O\n0.750565 0.813623 0.592956 O\n0.666667 0.333333 0.390234 O\n0.821544 0.600145 0.019219 O\n0.936943 0.750565 0.407044 O\n0.826513 0.506095 0.238728 O\n0.626564 0.105547 0.570731 O\n0.679582 0.173487 0.238728 O\n0.880795 0.552490 0.784545 O\n0.671694 0.119205 0.784545 O\n0.894453 0.521017 0.570731 O\n0.778601 0.178456 0.019219 O\n0.813623 0.063057 0.407044 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"Na",
"Zn",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-Zn",
"density": 2.5373654235390615,
"density_atomic": 0.10003483318880996,
"volume": 819.7144673118987,
"volume_molar": 6.020043786781309,
"formula_full": "Na2 Zn8 H36 S2 Cl2 O32",
"formula_reduced": "NaZn4H18SClO16",
"formula_anonymous": "ABCD4E16F18",
"energy": -426.4311310000001,
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"updated_at": "2021-11-28T01:39:08.768000Z",
"spacegroup": 147
},
{
"id": "mp-849797",
"created_at": "2022-09-04T14:42:47.693388Z",
"structure_string": "B48 H80 C16 S8 Br8\n1.0\n9.748286 0.000000 0.000000\n0.000000 9.891919 0.000000\n0.000000 0.000000 19.355303\nB H C S Br\n48 80 16 8 8\ndirect\n0.012364 0.388529 0.360231 B\n0.016572 0.572454 0.477346 B\n0.020128 0.900473 0.049156 B\n0.057559 0.038830 0.104087 B\n0.068771 0.551514 0.330606 B\n0.072120 0.664324 0.403209 B\n0.135479 0.326800 0.420239 B\n0.136982 0.441120 0.490872 B\n0.189481 0.420201 0.346960 B\n0.194848 0.601898 0.463398 B\n0.225842 0.589319 0.373398 B\n0.231614 0.549354 0.928258 B\n0.268386 0.450646 0.428258 B\n0.274158 0.410681 0.873398 B\n0.305152 0.398102 0.963398 B\n0.310519 0.579799 0.846960 B\n0.363018 0.558880 0.990872 B\n0.364521 0.673200 0.920239 B\n0.427880 0.335676 0.903209 B\n0.431229 0.448486 0.830606 B\n0.442441 0.961170 0.604087 B\n0.479872 0.099527 0.549156 B\n0.483428 0.427546 0.977346 B\n0.487636 0.611471 0.860231 B\n0.512364 0.111471 0.639769 B\n0.516572 0.927546 0.522654 B\n0.520128 0.599527 0.950844 B\n0.557559 0.461170 0.895913 B\n0.568771 0.948486 0.669394 B\n0.572120 0.835676 0.596791 B\n0.635479 0.173200 0.579761 B\n0.636982 0.058880 0.509128 B\n0.689481 0.079799 0.653040 B\n0.694848 0.898102 0.536602 B\n0.725842 0.910681 0.626602 B\n0.731614 0.950646 0.071742 B\n0.768386 0.049354 0.571742 B\n0.774158 0.089319 0.126602 B\n0.805152 0.101898 0.036602 B\n0.810519 0.920201 0.153040 B\n0.863018 0.941120 0.009128 B\n0.864521 0.826800 0.079761 B\n0.927880 0.164324 0.096791 B\n0.931229 0.051514 0.169394 B\n0.942441 0.538830 0.395913 B\n0.979872 0.400473 0.450844 B\n0.983428 0.072454 0.022654 B\n0.987636 0.888529 0.139769 B\n0.030930 0.540854 0.627994 H\n0.043843 0.127913 0.977021 H\n0.050129 0.813195 0.176345 H\n0.055775 0.880288 0.879782 H\n0.045632 0.591027 0.273425 H\n0.048911 0.782546 0.396970 H\n0.066156 0.405835 0.688560 H\n0.052190 0.938057 0.560588 H\n0.084836 0.990802 0.694128 H\n0.089732 0.574694 0.082788 H\n0.106240 0.833818 0.021127 H\n0.116000 0.583021 0.939253 H\n0.160173 0.208817 0.426831 H\n0.165976 0.567636 0.167121 H\n0.181867 0.061776 0.538624 H\n0.190726 0.892236 0.504354 H\n0.196808 0.432799 0.106314 H\n0.215880 0.114881 0.674714 H\n0.248412 0.983231 0.736840 H\n0.239881 0.324913 0.999903 H\n0.260119 0.675087 0.499903 H\n0.251588 0.016769 0.236840 H\n0.284120 0.885119 0.174714 H\n0.303192 0.567201 0.606314 H\n0.309274 0.107764 0.004354 H\n0.318133 0.938224 0.038624 H\n0.334024 0.432364 0.667121 H\n0.339827 0.791183 0.926831 H\n0.384000 0.416979 0.439253 H\n0.393760 0.166182 0.521127 H\n0.410268 0.425306 0.582788 H\n0.415164 0.009198 0.194128 H\n0.447810 0.061943 0.060588 H\n0.433844 0.594165 0.188560 H\n0.451089 0.217454 0.896970 H\n0.454368 0.408973 0.773425 H\n0.444225 0.119712 0.379782 H\n0.449871 0.186805 0.676345 H\n0.456157 0.872087 0.477021 H\n0.469070 0.459146 0.127994 H\n0.530930 0.959146 0.372006 H\n0.543843 0.372087 0.022979 H\n0.550129 0.686805 0.823655 H\n0.555775 0.619712 0.120218 H\n0.545632 0.908973 0.726575 H\n0.548911 0.717454 0.603030 H\n0.566156 0.094165 0.311440 H\n0.552190 0.561943 0.439412 H\n0.584836 0.509198 0.305872 H\n0.589732 0.925306 0.917212 H\n0.606240 0.666182 0.978873 H\n0.616000 0.916979 0.060747 H\n0.660173 0.291183 0.573169 H\n0.665976 0.932364 0.832879 H\n0.681867 0.438224 0.461376 H\n0.690726 0.607764 0.495646 H\n0.696808 0.067201 0.893686 H\n0.715880 0.385119 0.325286 H\n0.748412 0.516769 0.263160 H\n0.739881 0.175087 0.000097 H\n0.760119 0.824913 0.500097 H\n0.751588 0.483231 0.763160 H\n0.784120 0.614881 0.825286 H\n0.803192 0.932799 0.393686 H\n0.809274 0.392236 0.995646 H\n0.818133 0.561776 0.961376 H\n0.834024 0.067636 0.332879 H\n0.839827 0.708817 0.073169 H\n0.884000 0.083021 0.560747 H\n0.893760 0.333818 0.478873 H\n0.910268 0.074694 0.417212 H\n0.915164 0.490802 0.805872 H\n0.947810 0.438057 0.939412 H\n0.933844 0.905835 0.811440 H\n0.951089 0.282546 0.103030 H\n0.954368 0.091027 0.226575 H\n0.944225 0.380288 0.620218 H\n0.949871 0.313195 0.323655 H\n0.956157 0.627913 0.522979 H\n0.969070 0.040854 0.872006 H\n0.039599 0.431534 0.634936 C\n0.160832 0.955083 0.548566 C\n0.179360 0.541220 0.112407 C\n0.195335 0.009948 0.688749 C\n0.304665 0.990052 0.188749 C\n0.320640 0.458780 0.612407 C\n0.339168 0.044917 0.048566 C\n0.460401 0.568466 0.134936 C\n0.539599 0.068466 0.365064 C\n0.660832 0.544917 0.451434 C\n0.679360 0.958780 0.887593 C\n0.695335 0.490052 0.311251 C\n0.804665 0.509948 0.811251 C\n0.820640 0.041220 0.387593 C\n0.839168 0.455083 0.951434 C\n0.960401 0.931534 0.865064 C\n0.174169 0.366724 0.580316 S\n0.240538 0.101037 0.122055 S\n0.259462 0.898963 0.622055 S\n0.325831 0.633276 0.080316 S\n0.674169 0.133276 0.419684 S\n0.740538 0.398963 0.877945 S\n0.759462 0.601037 0.377945 S\n0.825831 0.866724 0.919684 S\n0.132599 0.296914 0.826502 Br\n0.204934 0.668689 0.771596 Br\n0.295066 0.331311 0.271596 Br\n0.367401 0.703086 0.326502 Br\n0.632599 0.203086 0.173498 Br\n0.704934 0.831311 0.228404 Br\n0.795066 0.168689 0.728404 Br\n0.867401 0.796914 0.673498 Br\n",
"nsites": 160,
"nelements": 5,
"elements": [
"B",
"H",
"C",
"S",
"Br"
],
"chemical_system": "B-Br-C-H-S",
"density": 1.5013453068178624,
"density_atomic": 0.08572573048431836,
"volume": 1866.4174582830587,
"volume_molar": 7.0248929066887555,
"formula_full": "B48 H80 C16 S8 Br8",
"formula_reduced": "B6H10C2SBr",
"formula_anonymous": "ABC2D6E10",
"energy": -832.58916323,
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"energy_uncorrected": -824.2931632299999,
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"updated_at": "2021-11-28T01:35:50.340000Z",
"spacegroup": 19
},
{
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"elements": [
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"updated_at": "2021-11-28T01:34:38.471000Z",
"spacegroup": 122
},
{
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{
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}