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{
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{
"id": "mp-758006",
"created_at": "2022-09-04T14:42:20.054817Z",
"structure_string": "Ca8 Si4 O16\n1.0\n5.392976 0.000000 0.000000\n0.000000 6.976925 0.000000\n0.000000 0.362332 9.898486\nCa Si O\n8 4 16\ndirect\n0.002396 0.791657 0.157656 Ca\n0.997604 0.208343 0.842344 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.502396 0.208343 0.342344 Ca\n0.497604 0.791657 0.657656 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000433 0.279464 0.171673 Si\n0.999567 0.720536 0.828327 Si\n0.499567 0.279464 0.671673 Si\n0.500433 0.720536 0.328327 Si\n0.952017 0.238967 0.336631 O\n0.047983 0.761033 0.663369 O\n0.118507 0.512354 0.871837 O\n0.149484 0.890004 0.907658 O\n0.297615 0.248211 0.132358 O\n0.350516 0.890004 0.407658 O\n0.202385 0.248211 0.632358 O\n0.381493 0.512354 0.371837 O\n0.452017 0.761033 0.163369 O\n0.547983 0.238967 0.836631 O\n0.618507 0.487646 0.628163 O\n0.797615 0.751789 0.367642 O\n0.649484 0.109996 0.592342 O\n0.702385 0.751789 0.867642 O\n0.850516 0.109996 0.092342 O\n0.881493 0.487646 0.128163 O\n",
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{
"id": "mp-1639208",
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"structure_string": "Co8 O12 F4\n1.0\n4.431902 -0.141963 0.006360\n-0.141978 4.431867 -0.006366\n0.016415 -0.016386 12.067184\nCo O F\n8 12 4\ndirect\n0.466225 0.533783 0.628023 Co\n0.533867 0.466124 0.371916 Co\n0.999951 0.000049 0.999999 Co\n0.000046 0.999955 0.500093 Co\n0.998054 0.001942 0.249165 Co\n0.001992 0.998013 0.750870 Co\n0.528739 0.471260 0.121105 Co\n0.471331 0.528670 0.878927 Co\n0.180046 0.819943 0.625166 O\n0.192274 0.807725 0.879491 O\n0.807674 0.192331 0.120473 O\n0.819969 0.180041 0.374897 O\n0.305349 0.305414 0.999955 O\n0.292544 0.292545 0.500023 O\n0.694584 0.694653 0.999954 O\n0.707447 0.707462 0.500026 O\n0.318920 0.281561 0.242170 O\n0.281489 0.318856 0.757770 O\n0.718433 0.681081 0.242169 O\n0.681142 0.718520 0.757769 O\n0.224634 0.775362 0.125036 F\n0.218840 0.781154 0.370931 F\n0.781167 0.218836 0.629177 F\n0.775284 0.224721 0.874893 F\n",
"nsites": 24,
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"formula_full": "Co8 O12 F4",
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},
{
"id": "mp-1233332",
"created_at": "2022-09-04T14:42:20.064686Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n5.490440 -0.038733 0.068808\n2.778995 -4.713231 0.055580\n2.609578 1.588122 -10.218797\nHf Mg N O\n8 1 8 4\ndirect\n0.155525 0.410954 0.245559 Hf\n0.121168 0.918158 0.777747 Hf\n0.356622 0.350880 0.960416 Hf\n0.648155 0.197106 0.538335 Hf\n0.369335 0.824790 0.463044 Hf\n0.815825 0.089484 0.226553 Hf\n0.631336 0.686417 0.039467 Hf\n0.825300 0.584379 0.754698 Hf\n0.026576 0.487599 0.500274 Mg\n0.443319 0.133097 0.377463 N\n0.550531 0.368584 0.120613 N\n0.245911 0.569194 0.626277 N\n0.775221 0.415130 0.385518 N\n0.436516 0.644619 0.877118 N\n0.943319 0.687029 0.121417 N\n0.975350 0.186106 0.620045 N\n0.744610 0.939322 0.881104 N\n0.230804 0.057971 0.129797 O\n0.071856 0.783677 0.382286 O\n0.046227 0.314412 0.882165 O\n0.607881 0.846236 0.609125 O\n",
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"elements": [
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"formula_full": "Hf8 Mg1 N8 O4",
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"spacegroup": 1
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{
"id": "mp-1196433",
"created_at": "2022-09-04T14:42:20.067366Z",
"structure_string": "Dy8 B8 O22 F4\n1.0\n2.313903 6.762403 0.000000\n-2.313903 6.762403 0.000000\n0.000000 0.313981 13.666824\nDy B O F\n8 8 22 4\ndirect\n0.458663 0.423497 0.370179 Dy\n0.576503 0.541337 0.129821 Dy\n0.541337 0.576503 0.629821 Dy\n0.423497 0.458663 0.870179 Dy\n0.734331 0.704635 0.369622 Dy\n0.295365 0.265669 0.130378 Dy\n0.265669 0.295365 0.630378 Dy\n0.704635 0.734331 0.869622 Dy\n0.068077 0.119267 0.286324 B\n0.880733 0.931923 0.213676 B\n0.931923 0.880733 0.713676 B\n0.119267 0.068077 0.786324 B\n0.861425 0.946417 0.522839 B\n0.053583 0.138575 0.977161 B\n0.138575 0.053583 0.477161 B\n0.946417 0.861425 0.022839 B\n0.950041 0.225839 0.395142 O\n0.774161 0.049959 0.104858 O\n0.049959 0.774161 0.604858 O\n0.225839 0.950041 0.895142 O\n0.637356 0.010334 0.257092 O\n0.989666 0.362644 0.242908 O\n0.362644 0.989666 0.742908 O\n0.010334 0.637356 0.757092 O\n0.587434 0.255047 0.533542 O\n0.744953 0.412566 0.966458 O\n0.412566 0.744953 0.466458 O\n0.255047 0.587434 0.033542 O\n0.839880 0.160120 0.250000 O\n0.160120 0.839880 0.750000 O\n0.948056 0.820465 0.431863 O\n0.179535 0.051944 0.068137 O\n0.051944 0.179535 0.568137 O\n0.820465 0.948056 0.931863 O\n0.379122 0.817610 0.276351 O\n0.182390 0.620878 0.223649 O\n0.620878 0.182390 0.723649 O\n0.817610 0.379122 0.776351 O\n0.296238 0.241765 0.424212 F\n0.758235 0.703762 0.075788 F\n0.703762 0.758235 0.575788 F\n0.241765 0.296238 0.924212 F\n",
"nsites": 42,
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"elements": [
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"F"
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"density": 7.044573659242328,
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"volume": 427.70447585754323,
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"formula_full": "Dy8 B8 O22 F4",
"formula_reduced": "Dy4B4O11F2",
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"energy": -356.44122396000006,
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"updated_at": "2021-11-28T01:35:44.955000Z",
"spacegroup": 15
},
{
"id": "mp-1208084",
"created_at": "2022-09-04T14:42:20.070392Z",
"structure_string": "Tm4 Fe34 C6\n1.0\n0.000000 0.000000 -8.327958\n-4.299602 -7.447128 0.000000\n-4.299602 7.447128 0.000000\nTm Fe C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Tm\n0.250000 0.333333 0.666667 Tm\n0.750000 0.000000 0.000000 Tm\n0.250000 0.000000 0.000000 Tm\n0.750000 0.622037 0.674182 Fe\n0.250000 0.377963 0.325818 Fe\n0.750000 0.052145 0.377963 Fe\n0.250000 0.947855 0.325818 Fe\n0.250000 0.947855 0.622037 Fe\n0.750000 0.052145 0.674182 Fe\n0.750000 0.325818 0.947855 Fe\n0.250000 0.674182 0.622037 Fe\n0.250000 0.674182 0.052145 Fe\n0.750000 0.325818 0.377963 Fe\n0.250000 0.377963 0.052145 Fe\n0.750000 0.622037 0.947855 Fe\n0.393213 0.666667 0.333333 Fe\n0.606787 0.333333 0.666667 Fe\n0.893213 0.333333 0.666667 Fe\n0.106787 0.666667 0.333333 Fe\n0.979995 0.832054 0.167946 Fe\n0.020005 0.167946 0.832054 Fe\n0.979995 0.335892 0.167946 Fe\n0.479995 0.167946 0.832054 Fe\n0.020005 0.664108 0.832054 Fe\n0.520005 0.832054 0.167946 Fe\n0.979995 0.832054 0.664108 Fe\n0.479995 0.664108 0.832054 Fe\n0.020005 0.167946 0.335892 Fe\n0.520005 0.335892 0.167946 Fe\n0.479995 0.167946 0.335892 Fe\n0.520005 0.832054 0.664108 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.750000 0.834549 0.165451 C\n0.250000 0.165451 0.834549 C\n0.750000 0.330903 0.165451 C\n0.250000 0.669097 0.834549 C\n0.750000 0.834549 0.669097 C\n0.250000 0.165451 0.330903 C\n",
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"formula_full": "Tm4 Fe34 C6",
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{
"id": "mp-12623",
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"structure_string": "Ba2 Pd2 F8\n1.0\n-3.140705 3.140705 5.527886\n3.140705 -3.140705 5.527886\n3.140705 3.140705 -5.527886\nBa Pd F\n2 2 8\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.967262 0.467262 0.178448 F\n0.711186 0.211186 0.178448 F\n0.032738 0.532738 0.821552 F\n0.532738 0.711186 0.500000 F\n0.288814 0.788814 0.821552 F\n0.788814 0.967262 0.500000 F\n0.467262 0.288814 0.500000 F\n0.211186 0.032738 0.500000 F\n",
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"formula_full": "Ba2 Pd2 F8",
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{
"id": "mp-569837",
"created_at": "2022-09-04T14:42:20.071928Z",
"structure_string": "Ti12 Sb4\n1.0\n-5.288442 5.288442 2.625142\n5.288442 -5.288442 2.625142\n5.288442 5.288442 -2.625142\nTi Sb\n12 4\ndirect\n0.575621 0.716592 0.292214 Ti\n0.716592 0.424379 0.140971 Ti\n0.283408 0.575621 0.859029 Ti\n0.075621 0.783408 0.859029 Ti\n0.250000 0.250000 0.000000 Ti\n0.783408 0.924379 0.707786 Ti\n0.424379 0.283408 0.707786 Ti\n0.750000 0.750000 0.000000 Ti\n0.216592 0.075621 0.292214 Ti\n0.924379 0.216592 0.140971 Ti\n0.250000 0.750000 0.500000 Ti\n0.750000 0.250000 0.500000 Ti\n0.837236 0.662764 0.500000 Sb\n0.337236 0.837236 0.174472 Sb\n0.162764 0.337236 0.500000 Sb\n0.662764 0.162764 0.825528 Sb\n",
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"formula_full": "Ti12 Sb4",
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{
"id": "mp-26307",
"created_at": "2022-09-04T14:42:20.094004Z",
"structure_string": "Li6 Fe6 P8 O32\n1.0\n5.018868 0.000000 0.000000\n0.000000 8.327607 0.000000\n0.000000 2.535359 14.315312\nLi Fe P O\n6 6 8 32\ndirect\n0.514512 0.826537 0.878154 Li\n0.485488 0.173463 0.121846 Li\n0.985488 0.326537 0.378154 Li\n0.500000 0.500000 0.500000 Li\n0.014512 0.673463 0.621846 Li\n0.000000 0.000000 0.000000 Li\n0.434960 0.520581 0.293084 Fe\n0.000000 0.000000 0.500000 Fe\n0.934960 0.979419 0.206916 Fe\n0.065040 0.020581 0.793084 Fe\n0.565040 0.479419 0.706916 Fe\n0.500000 0.500000 0.000000 Fe\n0.487918 0.876757 0.649401 P\n0.516964 0.184719 0.892610 P\n0.016964 0.315281 0.607390 P\n0.983036 0.684719 0.392610 P\n0.483036 0.815281 0.107390 P\n0.512082 0.123243 0.350599 P\n0.987918 0.623243 0.850599 P\n0.012082 0.376757 0.149401 P\n0.963780 0.191143 0.697746 O\n0.526810 0.738520 0.019560 O\n0.711574 0.394790 0.127494 O\n0.593494 0.069498 0.256787 O\n0.181213 0.475640 0.072111 O\n0.090665 0.191111 0.157135 O\n0.909335 0.808889 0.842865 O\n0.818787 0.524360 0.927889 O\n0.406506 0.930502 0.743213 O\n0.288426 0.605210 0.872506 O\n0.473190 0.261480 0.980440 O\n0.788426 0.894790 0.627494 O\n0.906506 0.569498 0.756787 O\n0.318787 0.975640 0.572111 O\n0.793350 0.105564 0.890403 O\n0.409335 0.691111 0.657135 O\n0.093494 0.430502 0.243213 O\n0.304203 0.043429 0.897739 O\n0.804203 0.456571 0.602261 O\n0.026810 0.761480 0.480440 O\n0.463780 0.308857 0.802254 O\n0.293350 0.394436 0.609597 O\n0.706650 0.605564 0.390403 O\n0.036220 0.808857 0.302254 O\n0.973190 0.238520 0.519560 O\n0.195797 0.543429 0.397739 O\n0.695797 0.956571 0.102261 O\n0.536220 0.691143 0.197746 O\n0.590665 0.308889 0.342865 O\n0.206650 0.894436 0.109597 O\n0.681213 0.024360 0.427889 O\n0.211574 0.105210 0.372506 O\n",
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"formula_full": "Li6 Fe6 P8 O32",
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{
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{
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{
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"formula_full": "Sm2 Ag2 O5",
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{
"id": "mp-863423",
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"structure_string": "Sr2 Ga24 O38\n1.0\n2.937904 -5.088598 0.000000\n2.937904 5.088598 0.000000\n0.000000 0.000000 23.132975\nSr Ga O\n2 24 38\ndirect\n0.333333 0.666667 0.749231 Sr\n0.666667 0.333333 0.249231 Sr\n0.168998 0.831002 0.890999 Ga\n0.167688 0.832312 0.609756 Ga\n0.333333 0.666667 0.027439 Ga\n0.333333 0.666667 0.189439 Ga\n0.333333 0.666667 0.310086 Ga\n0.167688 0.335376 0.609756 Ga\n0.000000 0.000000 0.000301 Ga\n0.000000 0.000000 0.257190 Ga\n0.000000 0.000000 0.757190 Ga\n0.333333 0.666667 0.472959 Ga\n0.000000 0.000000 0.500301 Ga\n0.168998 0.337996 0.890999 Ga\n0.664624 0.832312 0.609756 Ga\n0.662004 0.831002 0.890999 Ga\n0.335376 0.167688 0.109756 Ga\n0.337996 0.168998 0.390999 Ga\n0.831002 0.662004 0.390999 Ga\n0.832312 0.664624 0.109756 Ga\n0.666667 0.333333 0.689439 Ga\n0.666667 0.333333 0.810086 Ga\n0.666667 0.333333 0.972959 Ga\n0.666667 0.333333 0.527439 Ga\n0.832312 0.167688 0.109756 Ga\n0.831002 0.168998 0.390999 Ga\n0.155750 0.844250 0.052198 O\n0.155164 0.844836 0.447195 O\n0.010001 0.505001 0.849871 O\n0.009492 0.504746 0.650341 O\n0.181944 0.818056 0.250559 O\n0.333333 0.666667 0.944888 O\n0.000000 0.000000 0.148807 O\n0.155750 0.311500 0.052198 O\n0.181944 0.363887 0.250559 O\n0.000000 0.000000 0.648807 O\n0.333333 0.666667 0.555180 O\n0.155164 0.310328 0.447195 O\n0.495254 0.990508 0.650341 O\n0.000000 0.000000 0.349679 O\n0.494999 0.989999 0.849871 O\n0.000000 0.000000 0.849679 O\n0.636113 0.818056 0.250559 O\n0.311500 0.155750 0.552198 O\n0.310328 0.155164 0.947195 O\n0.495254 0.504746 0.650341 O\n0.494999 0.505001 0.849871 O\n0.504746 0.495254 0.150341 O\n0.505001 0.494999 0.349871 O\n0.688500 0.844250 0.052198 O\n0.689672 0.844836 0.447195 O\n0.363887 0.181944 0.750559 O\n0.504746 0.009492 0.150341 O\n0.505001 0.010001 0.349871 O\n0.666667 0.333333 0.055180 O\n0.666667 0.333333 0.444888 O\n0.844836 0.689672 0.947195 O\n0.844250 0.688500 0.552198 O\n0.818056 0.636113 0.750559 O\n0.818056 0.181944 0.750559 O\n0.990508 0.495254 0.150341 O\n0.989999 0.494999 0.349871 O\n0.844836 0.155164 0.947195 O\n0.844250 0.155750 0.552198 O\n",
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]
}