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{
"id": "mp-1190827",
"created_at": "2022-09-04T14:45:53.552092Z",
"structure_string": "Ba8 Co4 Ge8 O28\n1.0\n8.492882 0.002857 0.000230\n0.002857 8.495690 -0.001091\n0.000444 -0.001401 11.284451\nBa Co Ge O\n8 4 8 28\ndirect\n0.334135 0.165604 0.245607 Ba\n0.334446 0.165638 0.745742 Ba\n0.165885 0.665453 0.254300 Ba\n0.165919 0.665506 0.754091 Ba\n0.665580 0.834306 0.245944 Ba\n0.665864 0.834398 0.745844 Ba\n0.834117 0.334434 0.254057 Ba\n0.834227 0.334344 0.754264 Ba\n0.499911 0.499960 0.500100 Co\n0.000558 0.999703 0.000005 Co\n0.499860 0.499616 0.000093 Co\n0.000141 0.999780 0.500002 Co\n0.140597 0.359604 0.019128 Ge\n0.140586 0.359053 0.519315 Ge\n0.359515 0.859166 0.480575 Ge\n0.360023 0.858759 0.980778 Ge\n0.858590 0.640889 0.019161 Ge\n0.859042 0.640888 0.519399 Ge\n0.640830 0.140767 0.480683 Ge\n0.640858 0.140768 0.980930 Ge\n0.000068 0.500842 0.080860 O\n0.999693 0.499907 0.580949 O\n0.499924 0.000227 0.418977 O\n0.500277 0.999952 0.919129 O\n0.137733 0.361961 0.364786 O\n0.138180 0.362684 0.864483 O\n0.362569 0.861826 0.135425 O\n0.362234 0.862079 0.635126 O\n0.862113 0.637799 0.364863 O\n0.861868 0.637379 0.864514 O\n0.637064 0.138276 0.135561 O\n0.637733 0.137905 0.635226 O\n0.315980 0.420477 0.093250 O\n0.316179 0.420273 0.593046 O\n0.183701 0.919854 0.406759 O\n0.184069 0.919215 0.907217 O\n0.683515 0.579313 0.093362 O\n0.683380 0.580263 0.593320 O\n0.816601 0.079901 0.406852 O\n0.816823 0.080375 0.907194 O\n0.579917 0.316485 0.406954 O\n0.579579 0.316047 0.906778 O\n0.918551 0.816896 0.092758 O\n0.920419 0.816412 0.593271 O\n0.420937 0.683663 0.406586 O\n0.421409 0.683470 0.906564 O\n0.079241 0.184273 0.092905 O\n0.079559 0.183611 0.593265 O\n",
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"formula_full": "Ba8 Co4 Ge8 O28",
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"updated_at": "2021-11-28T01:37:10.507000Z",
"spacegroup": 113
},
{
"id": "mp-540270",
"created_at": "2022-09-04T14:45:53.635569Z",
"structure_string": "Mo2 P4 O14\n1.0\n6.487083 0.000000 0.000000\n-0.658481 -6.475376 0.000000\n-2.957117 0.035684 -6.512128\nMo P O\n2 4 14\ndirect\n0.909987 0.650458 0.789172 Mo\n0.090013 0.349542 0.210828 Mo\n0.765187 0.135652 0.747815 P\n0.338593 0.614721 0.645969 P\n0.661407 0.385279 0.354031 P\n0.234813 0.864348 0.252185 P\n0.300817 0.801516 0.489317 O\n0.239695 0.414240 0.522129 O\n0.699183 0.198484 0.510683 O\n0.216923 0.651087 0.783575 O\n0.760305 0.585760 0.477871 O\n0.063830 0.668740 0.129199 O\n0.084782 0.043347 0.229517 O\n0.406333 0.382801 0.215492 O\n0.593667 0.617199 0.784508 O\n0.572445 0.091429 0.804863 O\n0.783077 0.348913 0.216425 O\n0.427555 0.908571 0.195137 O\n0.915218 0.956653 0.770483 O\n0.936170 0.331260 0.870801 O\n",
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"elements": [
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"P",
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"volume": 273.55041261877125,
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"formula_full": "Mo2 P4 O14",
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"formula_anonymous": "AB2C7",
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"updated_at": "2021-11-28T01:37:11.605000Z",
"spacegroup": 2
},
{
"id": "mp-1211796",
"created_at": "2022-09-04T14:45:54.241394Z",
"structure_string": "Pr20 Ti18 Ga2 O68\n1.0\n5.534596 0.000000 0.000000\n0.000000 7.793133 0.000000\n0.000000 3.940684 31.832610\nPr Ti Ga O\n20 18 2 68\ndirect\n0.984541 0.787227 0.917735 Pr\n0.015459 0.212773 0.082265 Pr\n0.484541 0.212773 0.582265 Pr\n0.515459 0.787227 0.417735 Pr\n0.003121 0.699970 0.095525 Pr\n0.996879 0.300030 0.904475 Pr\n0.503121 0.300030 0.404475 Pr\n0.496879 0.699970 0.595525 Pr\n0.949489 0.644349 0.701394 Pr\n0.050511 0.355651 0.298606 Pr\n0.449489 0.355651 0.798606 Pr\n0.550511 0.644349 0.201394 Pr\n0.992060 0.742126 0.506254 Pr\n0.007940 0.257874 0.493746 Pr\n0.492060 0.257874 0.993746 Pr\n0.507940 0.742126 0.006254 Pr\n0.386083 0.857167 0.779386 Pr\n0.613917 0.142833 0.220614 Pr\n0.886083 0.142833 0.720614 Pr\n0.113917 0.857167 0.279386 Pr\n0.485797 0.545461 0.906388 Ti\n0.514203 0.454539 0.093612 Ti\n0.985797 0.454539 0.593612 Ti\n0.014203 0.545461 0.406388 Ti\n0.453805 0.921105 0.675933 Ti\n0.546195 0.078895 0.324067 Ti\n0.953805 0.078895 0.824067 Ti\n0.046195 0.921105 0.175933 Ti\n0.445161 0.406405 0.678566 Ti\n0.554839 0.593595 0.321434 Ti\n0.945161 0.593595 0.821434 Ti\n0.054839 0.406405 0.178566 Ti\n0.983860 0.951972 0.592700 Ti\n0.016140 0.048028 0.407300 Ti\n0.483860 0.048028 0.907300 Ti\n0.516140 0.951972 0.092700 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.398980 0.663238 0.671038 O\n0.601020 0.336762 0.328962 O\n0.898980 0.336762 0.828962 O\n0.101020 0.663238 0.171038 O\n0.186410 0.917089 0.710628 O\n0.813590 0.082911 0.289372 O\n0.686410 0.082911 0.789372 O\n0.313590 0.917089 0.210628 O\n0.672542 0.870306 0.720533 O\n0.327458 0.129694 0.279467 O\n0.172542 0.129694 0.779467 O\n0.827458 0.870306 0.220533 O\n0.787012 0.872279 0.636981 O\n0.212988 0.127721 0.363019 O\n0.287012 0.127721 0.863019 O\n0.712988 0.872279 0.136981 O\n0.217795 0.486505 0.948705 O\n0.782205 0.513495 0.051295 O\n0.717795 0.513495 0.551295 O\n0.282205 0.486505 0.448705 O\n0.156289 0.595562 0.774188 O\n0.843711 0.404438 0.225812 O\n0.656289 0.404438 0.725812 O\n0.343711 0.595562 0.274188 O\n0.216988 0.440473 0.536089 O\n0.783012 0.559527 0.463911 O\n0.716988 0.559527 0.963911 O\n0.283012 0.440473 0.036089 O\n0.302169 0.420660 0.619345 O\n0.697831 0.579340 0.380655 O\n0.802169 0.579340 0.880655 O\n0.197831 0.420660 0.119345 O\n0.422613 0.753036 0.496784 O\n0.577387 0.246964 0.503216 O\n0.922613 0.246964 0.003216 O\n0.077387 0.753036 0.996784 O\n0.429091 0.793475 0.910967 O\n0.570909 0.206525 0.089033 O\n0.929091 0.206525 0.589033 O\n0.070909 0.793475 0.410967 O\n0.044659 0.833798 0.830707 O\n0.955341 0.166202 0.169293 O\n0.544659 0.166202 0.669293 O\n0.455341 0.833798 0.330707 O\n0.715127 0.978070 0.964253 O\n0.284873 0.021930 0.035747 O\n0.215127 0.021930 0.535747 O\n0.784873 0.978070 0.464253 O\n0.293499 0.509026 0.861823 O\n0.706501 0.490974 0.138177 O\n0.793499 0.490974 0.638177 O\n0.206501 0.509026 0.361823 O\n0.712294 0.937964 0.550504 O\n0.287706 0.062036 0.449496 O\n0.212294 0.062036 0.949496 O\n0.787706 0.937964 0.050504 O\n0.164361 0.370816 0.704840 O\n0.835639 0.629184 0.295160 O\n0.664361 0.629184 0.795160 O\n0.335639 0.370816 0.204840 O\n0.299197 0.962165 0.619133 O\n0.700803 0.037835 0.380867 O\n0.799197 0.037835 0.880867 O\n0.200803 0.962165 0.119133 O\n0.068951 0.710043 0.580918 O\n0.931049 0.289957 0.419082 O\n0.568951 0.289957 0.919082 O\n0.431049 0.710043 0.080918 O\n",
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],
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"volume": 1372.9991281821235,
"volume_molar": 7.655920382657436,
"formula_full": "Pr20 Ti18 Ga2 O68",
"formula_reduced": "Pr10Ti9GaO34",
"formula_anonymous": "AB9C10D34",
"energy": -973.39692636,
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"spacegroup": 14
},
{
"id": "mp-1225598",
"created_at": "2022-09-04T14:45:54.250170Z",
"structure_string": "Er1 Mn3 Fe3 Sn6\n1.0\n-2.726828 -4.724064 0.000055\n-2.729298 4.725490 -0.000032\n0.000036 0.000082 -9.024819\nEr Mn Fe Sn\n1 3 3 6\ndirect\n0.999980 0.999997 0.000114 Er\n0.499993 0.999999 0.246741 Mn\n0.499993 0.500006 0.246739 Mn\n0.999987 0.499996 0.246744 Mn\n0.499995 0.000001 0.752415 Fe\n0.499993 0.500005 0.752437 Fe\n0.999986 0.499995 0.752441 Fe\n0.999993 0.000002 0.334951 Sn\n0.999992 0.999999 0.664137 Sn\n0.333204 0.666597 0.999564 Sn\n0.666737 0.333408 0.999564 Sn\n0.333199 0.666576 0.502075 Sn\n0.666748 0.333420 0.502079 Sn\n",
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"elements": [
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],
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"density": 8.649684890118623,
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"volume": 232.65060025875516,
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"formula_full": "Er1 Mn3 Fe3 Sn6",
"formula_reduced": "ErMn3(FeSn2)3",
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"energy": -83.04761938,
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},
{
"id": "mp-1189091",
"created_at": "2022-09-04T14:45:54.310208Z",
"structure_string": "K3 B6 Cl1 O10\n1.0\n4.224009 -5.079562 0.000000\n4.224009 5.079562 0.000000\n-1.884396 0.000000 6.331924\nK B Cl O\n3 6 1 10\ndirect\n0.384663 0.922501 0.384663 K\n0.384663 0.384663 0.922501 K\n0.922501 0.384663 0.384663 K\n0.812234 0.075440 0.812234 B\n0.812234 0.812234 0.075440 B\n0.075440 0.812234 0.812234 B\n0.931886 0.931886 0.484520 B\n0.484520 0.931886 0.931886 B\n0.931886 0.484520 0.931886 B\n0.438077 0.438077 0.438077 Cl\n0.819915 0.054866 0.588347 O\n0.588347 0.819915 0.054866 O\n0.054866 0.588347 0.819915 O\n0.588347 0.054866 0.819915 O\n0.819915 0.588347 0.054866 O\n0.054866 0.819915 0.588347 O\n0.938828 0.938828 0.278725 O\n0.278725 0.938828 0.938828 O\n0.938828 0.278725 0.938828 O\n0.896875 0.896875 0.896875 O\n",
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{
"id": "mp-557697",
"created_at": "2022-09-04T14:45:54.346225Z",
"structure_string": "Hg4 Sb4 O14\n1.0\n0.000000 5.275246 5.275246\n5.275246 0.000000 5.275246\n5.275246 5.275246 0.000000\nHg Sb O\n4 4 14\ndirect\n0.625000 0.625000 0.625000 Hg\n0.625000 0.125000 0.625000 Hg\n0.625000 0.625000 0.125000 Hg\n0.125000 0.625000 0.625000 Hg\n0.125000 0.625000 0.125000 Sb\n0.125000 0.125000 0.125000 Sb\n0.125000 0.125000 0.625000 Sb\n0.625000 0.125000 0.125000 Sb\n0.804330 0.804330 0.195670 O\n0.804330 0.195670 0.804330 O\n0.054330 0.054330 0.445670 O\n0.804330 0.195670 0.195670 O\n0.445670 0.445670 0.054330 O\n0.054330 0.445670 0.054330 O\n0.195670 0.804330 0.804330 O\n0.445670 0.054330 0.445670 O\n0.500000 0.500000 0.500000 O\n0.195670 0.804330 0.195670 O\n0.195670 0.195670 0.804330 O\n0.750000 0.750000 0.750000 O\n0.445670 0.054330 0.054330 O\n0.054330 0.445670 0.445670 O\n",
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"formula_full": "Hg4 Sb4 O14",
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{
"id": "mp-1047983",
"created_at": "2022-09-04T14:45:54.479252Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n1.614056 7.823797 0.000000\n-1.614056 7.823797 0.000000\n0.000000 7.578558 8.563461\nZn Sb O\n1 4 8\ndirect\n0.473840 0.473840 0.053367 Zn\n0.799850 0.799850 0.576012 Sb\n0.650483 0.650483 0.191520 Sb\n0.335113 0.335113 0.844266 Sb\n0.143297 0.143297 0.510051 Sb\n0.499722 0.499722 0.672789 O\n0.808182 0.808182 0.750439 O\n0.203111 0.203111 0.257248 O\n0.406418 0.406418 0.476260 O\n0.183791 0.183791 0.677090 O\n0.171352 0.171352 0.031406 O\n0.766872 0.766872 0.430491 O\n0.834635 0.834635 0.959707 O\n",
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"formula_full": "Zn1 Sb4 O8",
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{
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