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{
"id": "mp-1094571",
"created_at": "2022-09-04T14:48:30.896350Z",
"structure_string": "Mg1 Sb1\n1.0\n4.168339 -1.919538 0.000000\n4.168339 1.919538 0.000000\n3.284384 0.000000 3.205074\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
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{
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{
"id": "mp-1194927",
"created_at": "2022-09-04T14:48:31.667201Z",
"structure_string": "V4 Cd4 Co4 O20\n1.0\n5.940924 0.000000 0.000000\n0.000000 8.008009 0.000000\n0.000000 0.000000 8.841484\nV Cd Co O\n4 4 4 20\ndirect\n0.750000 0.347877 0.682234 V\n0.750000 0.847877 0.817766 V\n0.250000 0.652123 0.317766 V\n0.250000 0.152123 0.182234 V\n0.250000 0.633616 0.680780 Cd\n0.250000 0.133616 0.819220 Cd\n0.750000 0.366384 0.319220 Cd\n0.750000 0.866384 0.180780 Cd\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.504922 0.365829 0.794337 O\n0.995078 0.865829 0.705663 O\n0.004922 0.634171 0.205663 O\n0.495078 0.134171 0.294337 O\n0.495078 0.634171 0.205663 O\n0.004922 0.134171 0.294337 O\n0.995078 0.365829 0.794337 O\n0.504922 0.865829 0.705663 O\n0.750000 0.151033 0.592737 O\n0.750000 0.651033 0.907263 O\n0.250000 0.848967 0.407263 O\n0.250000 0.348967 0.092737 O\n0.250000 0.119141 0.573136 O\n0.250000 0.619141 0.926864 O\n0.750000 0.880859 0.426864 O\n0.750000 0.380859 0.073136 O\n0.750000 0.493629 0.539661 O\n0.750000 0.993629 0.960339 O\n0.250000 0.506371 0.460339 O\n0.250000 0.006371 0.039661 O\n",
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"density": 4.773299222864381,
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"volume": 420.63336134491806,
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"formula_full": "V4 Cd4 Co4 O20",
"formula_reduced": "VCdCoO5",
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"spacegroup": 62
},
{
"id": "mp-532403",
"created_at": "2022-09-04T14:48:16.406918Z",
"structure_string": "Zn10 Fe20 O40\n1.0\n5.215530 -0.027002 2.981470\n1.712542 4.863549 2.982495\n-0.009449 0.000947 29.828886\nZn Fe O\n10 20 40\ndirect\n0.001300 0.994012 0.002214 Zn\n0.123738 0.624155 0.125591 Zn\n0.991619 0.000135 0.201646 Zn\n0.122745 0.626305 0.324957 Zn\n0.994803 0.007992 0.397919 Zn\n0.126413 0.624298 0.524674 Zn\n0.997667 0.996343 0.601174 Zn\n0.122325 0.624220 0.725368 Zn\n0.250444 0.256446 0.848510 Zn\n0.990942 0.003847 0.799937 Zn\n0.255802 0.248103 0.049557 Fe\n0.623453 0.121527 0.126010 Fe\n0.627118 0.620615 0.026271 Fe\n0.259193 0.240680 0.251906 Fe\n0.623293 0.624868 0.126023 Fe\n0.625554 0.125765 0.324881 Fe\n0.633533 0.621399 0.224706 Fe\n0.263270 0.248064 0.448065 Fe\n0.625493 0.624425 0.324877 Fe\n0.634075 0.117375 0.524587 Fe\n0.624703 0.630417 0.422912 Fe\n0.266508 0.249989 0.646978 Fe\n0.633114 0.625916 0.524681 Fe\n0.627059 0.125012 0.724368 Fe\n0.630376 0.621515 0.625249 Fe\n0.627830 0.625169 0.723401 Fe\n0.121182 0.626044 0.925715 Fe\n0.626755 0.122052 0.925313 Fe\n0.615137 0.633440 0.824192 Fe\n0.626854 0.625335 0.925198 Fe\n0.397538 0.389604 0.072593 O\n0.388188 0.375653 0.172110 O\n0.398306 0.849593 0.072444 O\n0.855459 0.389222 0.073276 O\n0.397362 0.363166 0.279002 O\n0.392050 0.865235 0.175379 O\n0.854755 0.400887 0.174955 O\n0.409300 0.374161 0.368317 O\n0.397953 0.844423 0.278873 O\n0.846669 0.870358 0.082473 O\n0.855541 0.869579 0.174830 O\n0.852101 0.370175 0.281686 O\n0.389115 0.378029 0.475294 O\n0.409480 0.875469 0.367771 O\n0.845431 0.413430 0.371494 O\n0.389525 0.856099 0.475193 O\n0.397811 0.376164 0.569038 O\n0.829380 0.875110 0.284272 O\n0.846036 0.884007 0.371380 O\n0.867472 0.381089 0.474467 O\n0.396741 0.394915 0.671556 O\n0.406136 0.855157 0.576948 O\n0.407634 0.396311 0.765820 O\n0.408609 0.847951 0.672676 O\n0.857749 0.874681 0.479110 O\n0.845883 0.407638 0.577067 O\n0.849091 0.858343 0.576606 O\n0.868631 0.383109 0.669449 O\n0.378271 0.381774 0.878973 O\n0.389500 0.880949 0.773220 O\n0.841836 0.857682 0.681990 O\n0.383044 0.380079 0.971365 O\n0.378986 0.849553 0.878512 O\n0.841513 0.411543 0.771906 O\n0.855599 0.872074 0.772931 O\n0.846918 0.384519 0.876850 O\n0.409906 0.850913 0.977528 O\n0.853714 0.406901 0.977286 O\n0.863920 0.865879 0.881323 O\n0.854556 0.853115 0.977153 O\n",
"nsites": 70,
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"elements": [
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],
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"density": 5.280647143104107,
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"volume": 758.1463261510347,
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"formula_full": "Zn10 Fe20 O40",
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"formula_anonymous": "AB2C4",
"energy": -495.49122705,
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"spacegroup": 1
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{
"id": "mp-1190950",
"created_at": "2022-09-04T14:48:31.360562Z",
"structure_string": "Sc2 Mn12 P7\n1.0\n4.663217 -8.076929 0.000000\n4.663217 8.076929 0.000000\n0.000000 0.000000 3.429157\nSc Mn P\n2 12 7\ndirect\n0.000000 0.000000 0.000000 Sc\n0.666667 0.333333 0.500000 Sc\n0.387481 0.288919 0.000000 Mn\n0.901438 0.612519 0.000000 Mn\n0.711081 0.098562 0.000000 Mn\n0.609653 0.784102 0.000000 Mn\n0.174450 0.390347 0.000000 Mn\n0.215898 0.825550 0.000000 Mn\n0.767918 0.716765 0.500000 Mn\n0.948847 0.232082 0.500000 Mn\n0.283235 0.051153 0.500000 Mn\n0.434804 0.535393 0.500000 Mn\n0.100589 0.565196 0.500000 Mn\n0.464607 0.899411 0.500000 Mn\n0.623603 0.539607 0.000000 P\n0.916004 0.376397 0.000000 P\n0.460393 0.083996 0.000000 P\n0.752065 0.957892 0.500000 P\n0.205827 0.247935 0.500000 P\n0.042108 0.794173 0.500000 P\n0.333333 0.666667 0.000000 P\n",
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"volume": 258.31477987642967,
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"formula_full": "Sc2 Mn12 P7",
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"energy": -175.62722575,
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},
{
"id": "mp-22410",
"created_at": "2022-09-04T14:48:15.508714Z",
"structure_string": "Pb2 W2 O8\n1.0\n-2.783990 2.783990 6.125299\n2.783990 -2.783990 6.125299\n2.783990 2.783990 -6.125299\nPb W O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Pb\n0.250000 0.750000 0.500000 Pb\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 W\n0.682621 0.057861 0.904960 O\n0.527661 0.932621 0.124760 O\n0.807861 0.402902 0.875240 O\n0.152902 0.777661 0.095040 O\n0.597098 0.472339 0.404960 O\n0.942139 0.847098 0.624760 O\n0.222339 0.317379 0.375240 O\n0.067379 0.192139 0.595040 O\n",
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"density": 7.957996628301401,
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"formula_full": "Pb2 W2 O8",
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{
"id": "mp-1173345",
"created_at": "2022-09-04T14:48:19.312877Z",
"structure_string": "Pa2 In2 O8\n1.0\n-2.665620 2.665620 5.378759\n2.665620 -2.665620 5.378759\n2.665620 2.665620 -5.378759\nPa In O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Pa\n0.000000 0.000000 0.000000 Pa\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.629942 0.625000 0.504942 O\n0.120058 0.125000 0.495058 O\n0.375000 0.370058 0.495058 O\n0.375000 0.879942 0.004942 O\n0.629942 0.125000 0.004942 O\n0.875000 0.879942 0.504942 O\n0.875000 0.370058 0.995058 O\n0.120058 0.625000 0.995058 O\n",
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"formula_full": "Pa2 In2 O8",
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{
"id": "mp-1174541",
"created_at": "2022-09-04T14:48:31.240330Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.020648 0.000000 0.000000\n-0.137793 5.057058 0.000000\n-0.671471 -0.021730 16.719635\nLi Mn Co O\n8 2 4 14\ndirect\n0.714651 0.929131 0.427906 Li\n0.139564 0.787418 0.284847 Li\n0.564674 0.645662 0.142815 Li\n0.000000 0.500000 0.000000 Li\n0.435326 0.354338 0.857185 Li\n0.860436 0.212582 0.715153 Li\n0.285349 0.070869 0.572094 Li\n0.500000 0.000000 0.000000 Li\n0.793761 0.572380 0.573042 Mn\n0.206239 0.427620 0.426958 Mn\n0.636592 0.279285 0.282468 Co\n0.067377 0.141579 0.135958 Co\n0.932623 0.858421 0.864042 Co\n0.363408 0.720715 0.717532 Co\n0.219896 0.732431 0.499467 O\n0.641301 0.587019 0.353570 O\n0.113537 0.429457 0.211654 O\n0.514014 0.310664 0.076731 O\n0.958252 0.147145 0.920121 O\n0.359897 0.014785 0.787299 O\n0.829530 0.875278 0.644534 O\n0.170470 0.124722 0.355466 O\n0.640103 0.985215 0.212701 O\n0.041748 0.852855 0.079879 O\n0.485986 0.689336 0.923269 O\n0.886463 0.570543 0.788346 O\n0.358699 0.412981 0.646430 O\n0.780104 0.267569 0.500533 O\n",
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"volume": 255.4023248823957,
"volume_molar": 5.493102681689419,
"formula_full": "Li8 Mn2 Co4 O14",
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"formula_anonymous": "AB2C4D7",
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{
"id": "mp-1195722",
"created_at": "2022-09-04T14:48:19.496344Z",
"structure_string": "Al2 H4 Pb6 O2 F18\n1.0\n5.727277 0.000000 0.000000\n-0.035277 5.952485 0.000000\n-0.913193 -1.972401 12.731335\nAl H Pb O F\n2 4 6 2 18\ndirect\n0.205654 0.382493 0.690965 Al\n0.794346 0.617507 0.309035 Al\n0.404956 0.656909 0.437838 H\n0.595044 0.343091 0.562162 H\n0.176005 0.742939 0.491796 H\n0.823995 0.257061 0.508204 H\n0.692949 0.884213 0.637191 Pb\n0.307051 0.115787 0.362809 Pb\n0.234844 0.950656 0.884596 Pb\n0.765156 0.049344 0.115404 Pb\n0.723564 0.494648 0.881047 Pb\n0.276436 0.505352 0.118953 Pb\n0.341557 0.782440 0.486952 O\n0.658443 0.217560 0.513048 O\n0.952191 0.227406 0.727799 F\n0.047809 0.772594 0.272201 F\n0.269115 0.494749 0.833627 F\n0.730885 0.505251 0.166373 F\n0.146433 0.277064 0.552939 F\n0.853567 0.722936 0.447061 F\n0.482097 0.520549 0.666554 F\n0.517903 0.479451 0.333446 F\n0.383355 0.132248 0.715566 F\n0.616645 0.867752 0.284434 F\n0.039582 0.638997 0.684107 F\n0.960418 0.361003 0.315893 F\n0.501065 0.760010 0.008086 F\n0.498935 0.239990 0.991914 F\n0.997321 0.754843 0.003965 F\n0.002679 0.245157 0.996035 F\n0.701535 0.865443 0.827785 F\n0.298465 0.134557 0.172215 F\n",
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"formula_full": "Al2 H4 Pb6 O2 F18",
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"energy": -174.40583118,
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{
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"created_at": "2022-09-04T14:48:15.472500Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n-1.995365 1.995365 6.396127\n1.995365 -1.995365 6.396127\n1.995365 1.995365 -6.396127\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648623 0.648623 0.000000 P\n0.351377 0.351377 0.000000 P\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
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},
{
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.858623 0.000000 0.426900\n-0.056932 5.080048 0.381229\n0.004686 -0.086785 9.753096\nLi Mn Co O\n5 1 2 8\ndirect\n0.623175 0.874042 0.753651 Li\n0.376825 0.125958 0.246349 Li\n0.120499 0.382909 0.759001 Li\n0.879501 0.617091 0.240999 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750180 0.250469 0.499641 Co\n0.249820 0.749531 0.500359 Co\n0.444696 0.833330 0.110608 O\n0.193439 0.068297 0.613122 O\n0.941678 0.287255 0.116644 O\n0.692381 0.564318 0.615239 O\n0.806561 0.931703 0.386878 O\n0.555304 0.166670 0.889392 O\n0.307619 0.435682 0.384761 O\n0.058322 0.712745 0.883356 O\n",
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],
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{
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}