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{
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{
"id": "mp-1194472",
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"structure_string": "Mn2 Sb4 O4 F16\n1.0\n7.642607 0.000000 0.000000\n0.000000 7.252047 0.000000\n0.000000 3.849849 7.962027\nMn Sb O F\n2 4 4 16\ndirect\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.199052 0.056752 0.142450 Sb\n0.699052 0.943248 0.357550 Sb\n0.800948 0.943248 0.857550 Sb\n0.300948 0.056752 0.642450 Sb\n0.426054 0.568998 0.158882 O\n0.926054 0.431002 0.341118 O\n0.573946 0.431002 0.841118 O\n0.073946 0.568998 0.658882 O\n0.264552 0.374910 0.002154 F\n0.764552 0.625090 0.497846 F\n0.735448 0.625090 0.997846 F\n0.235448 0.374910 0.502154 F\n0.962109 0.146940 0.061104 F\n0.462109 0.853060 0.438896 F\n0.037891 0.853060 0.938896 F\n0.537891 0.146940 0.561104 F\n0.165633 0.142989 0.321853 F\n0.665633 0.857011 0.178147 F\n0.834367 0.857011 0.678147 F\n0.334367 0.142989 0.821853 F\n0.062144 0.789495 0.319525 F\n0.562144 0.210505 0.180475 F\n0.937856 0.210505 0.680475 F\n0.437856 0.789495 0.819525 F\n",
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{
"id": "mp-766019",
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"structure_string": "Li4 Ni2 C4 O12\n1.0\n-1.296795 2.058908 4.728018\n-0.765003 6.160596 -0.024696\n-8.278554 0.048755 -0.116355\nLi Ni C O\n4 2 4 12\ndirect\n0.969735 0.466681 0.830298 Li\n0.537911 0.970767 0.651042 Li\n0.125959 0.001310 0.361692 Li\n0.313321 0.384028 0.142783 Li\n0.000177 0.980683 0.999094 Ni\n0.628042 0.501658 0.496213 Ni\n0.390382 0.592851 0.793261 C\n0.900691 0.084722 0.715523 C\n0.626685 0.927703 0.283466 C\n0.778422 0.393683 0.202363 C\n0.258262 0.632989 0.946479 O\n0.741603 0.015465 0.834020 O\n0.634982 0.604588 0.735990 O\n0.120426 0.099527 0.751601 O\n0.281676 0.538999 0.687558 O\n0.838635 0.135355 0.568725 O\n0.529702 0.859391 0.434226 O\n0.888360 0.906569 0.242455 O\n0.953338 0.406138 0.283110 O\n0.522848 0.443871 0.283365 O\n0.459228 0.015420 0.181952 O\n0.858750 0.330309 0.048828 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 2.6417122605109116,
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"formula_full": "Li4 Ni2 C4 O12",
"formula_reduced": "Li2Ni(CO3)2",
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"spacegroup": 1
},
{
"id": "mp-1199821",
"created_at": "2022-09-04T14:42:57.186694Z",
"structure_string": "P8 C8 S8 N24 O16\n1.0\n14.154236 0.000000 0.000000\n0.000000 9.711954 0.000000\n0.000000 8.191900 9.643369\nP C S N O\n8 8 8 24 16\ndirect\n0.521413 0.793320 0.360824 P\n0.978587 0.793320 0.860824 P\n0.478587 0.206680 0.639176 P\n0.021413 0.206680 0.139176 P\n0.085676 0.532484 0.856113 P\n0.414324 0.532484 0.356113 P\n0.914324 0.467516 0.143887 P\n0.585676 0.467516 0.643887 P\n0.684862 0.777902 0.106718 C\n0.815138 0.777902 0.606718 C\n0.315138 0.222098 0.893282 C\n0.184862 0.222098 0.393282 C\n0.480928 0.738521 0.767933 C\n0.019072 0.738521 0.267933 C\n0.519072 0.261479 0.232067 C\n0.980928 0.261479 0.732067 C\n0.907957 0.040929 0.154930 S\n0.592043 0.040929 0.654930 S\n0.092043 0.959071 0.845070 S\n0.407957 0.959071 0.345070 S\n0.591057 0.517019 0.783770 S\n0.908943 0.517019 0.283770 S\n0.408943 0.482981 0.216230 S\n0.091057 0.482981 0.716230 S\n0.171905 0.029268 0.510050 N\n0.328095 0.029268 0.010050 N\n0.828095 0.970732 0.489950 N\n0.671905 0.970732 0.989950 N\n0.694787 0.646845 0.228521 N\n0.805213 0.646845 0.728521 N\n0.305213 0.353155 0.771479 N\n0.194787 0.353155 0.271479 N\n0.674976 0.869888 0.960105 N\n0.825024 0.869888 0.460105 N\n0.325024 0.130112 0.039895 N\n0.174976 0.130112 0.539895 N\n0.483502 0.589899 0.774428 N\n0.016498 0.589899 0.274428 N\n0.516498 0.410101 0.225572 N\n0.983502 0.410101 0.725572 N\n0.438450 0.158250 0.277232 N\n0.061550 0.158250 0.777232 N\n0.561550 0.841750 0.722768 N\n0.938450 0.841750 0.222768 N\n0.097512 0.772416 0.303072 N\n0.402488 0.772416 0.803072 N\n0.902488 0.227584 0.696928 N\n0.597512 0.227584 0.196928 N\n0.614723 0.874939 0.306776 O\n0.885277 0.874939 0.806776 O\n0.385277 0.125061 0.693224 O\n0.114723 0.125061 0.193224 O\n0.181909 0.532105 0.898844 O\n0.318091 0.532105 0.398844 O\n0.818091 0.467895 0.101156 O\n0.681909 0.467895 0.601156 O\n0.012211 0.379319 0.974689 O\n0.487789 0.379319 0.474689 O\n0.987789 0.620681 0.025311 O\n0.512211 0.620681 0.525311 O\n0.524135 0.286522 0.708963 O\n0.975865 0.286522 0.208963 O\n0.475865 0.713478 0.291037 O\n0.024135 0.713478 0.791037 O\n",
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"chemical_system": "C-N-O-P-S",
"density": 1.4938353397865762,
"density_atomic": 0.04827898594104654,
"volume": 1325.6285059124975,
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"formula_full": "P8 C8 S8 N24 O16",
"formula_reduced": "PCSN3O2",
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"energy": -444.2050927,
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"spacegroup": 14
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{
"id": "mp-542515",
"created_at": "2022-09-04T14:42:57.863593Z",
"structure_string": "Gd4 Te8 O22\n1.0\n2.612344 6.304854 0.000000\n-2.612344 6.304854 0.000000\n0.000000 4.287041 15.862226\nGd Te O\n4 8 22\ndirect\n0.630144 0.131661 0.037584 Gd\n0.868339 0.369856 0.462416 Gd\n0.369856 0.868339 0.962416 Gd\n0.131661 0.630144 0.537584 Gd\n0.588711 0.152403 0.374297 Te\n0.847597 0.411289 0.125703 Te\n0.411289 0.847597 0.625703 Te\n0.152403 0.588711 0.874297 Te\n0.156109 0.602471 0.199178 Te\n0.397529 0.843891 0.300822 Te\n0.843891 0.397529 0.800822 Te\n0.602471 0.156109 0.699178 Te\n0.683656 0.812371 0.371834 O\n0.187629 0.316344 0.128166 O\n0.316344 0.187629 0.628166 O\n0.812371 0.683656 0.871834 O\n0.249737 0.334763 0.446668 O\n0.665237 0.750263 0.053332 O\n0.750263 0.665237 0.553332 O\n0.334763 0.249737 0.946668 O\n0.819047 0.040402 0.454389 O\n0.959598 0.180953 0.045611 O\n0.180953 0.959598 0.545611 O\n0.040402 0.819047 0.954389 O\n0.443022 0.606606 0.401882 O\n0.393394 0.556978 0.098118 O\n0.556978 0.393394 0.598118 O\n0.606606 0.443022 0.901882 O\n0.092745 0.204012 0.331561 O\n0.795988 0.907255 0.168439 O\n0.907255 0.795988 0.668439 O\n0.204012 0.092745 0.831561 O\n0.145879 0.854121 0.250000 O\n0.854121 0.145879 0.750000 O\n",
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"volume": 522.5159216962039,
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"formula_full": "Gd4 Te8 O22",
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},
{
"id": "mp-1225015",
"created_at": "2022-09-04T14:42:58.152882Z",
"structure_string": "Fe2 P2 H10 N2 O8 F2\n1.0\n0.000000 0.078062 -5.105935\n0.000000 -5.647384 0.083322\n-8.750654 0.000000 0.000000\nFe P H N O F\n2 2 10 2 8 2\ndirect\n0.517233 0.505864 0.486870 Fe\n0.017233 0.005864 0.513130 Fe\n0.445527 0.014029 0.300603 P\n0.945527 0.514029 0.699397 P\n0.206457 0.498704 0.945576 H\n0.706457 0.998704 0.054424 H\n0.256672 0.497400 0.135983 H\n0.756672 0.997400 0.864017 H\n0.462541 0.350411 0.026651 H\n0.467049 0.651299 0.028216 H\n0.967049 0.151299 0.971784 H\n0.962541 0.850411 0.973349 H\n0.792105 0.277908 0.297787 H\n0.292105 0.777908 0.702213 H\n0.352457 0.499144 0.032340 N\n0.852457 0.999144 0.967660 N\n0.902530 0.500001 0.873078 O\n0.402530 0.000001 0.126922 O\n0.251300 0.557356 0.674023 O\n0.751300 0.057356 0.325977 O\n0.834056 0.290848 0.613992 O\n0.801847 0.724017 0.621725 O\n0.301847 0.224017 0.378275 O\n0.334056 0.790848 0.386008 O\n0.790327 0.473018 0.282188 F\n0.290327 0.973018 0.717812 F\n",
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{
"id": "mp-1225097",
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"structure_string": "Fe4 Ni4 Mo12 N4\n1.0\n6.653246 0.000000 0.000000\n0.000000 6.653246 0.000000\n0.000000 0.000000 6.653246\nFe Ni Mo N\n4 4 12 4\ndirect\n0.178312 0.821688 0.321688 Fe\n0.321688 0.178312 0.821688 Fe\n0.821688 0.321688 0.178312 Fe\n0.678312 0.678312 0.678312 Fe\n0.565268 0.434732 0.934732 Ni\n0.434732 0.934732 0.565268 Ni\n0.934732 0.565268 0.434732 Ni\n0.065268 0.065268 0.065268 Ni\n0.802482 0.953308 0.371829 Mo\n0.697518 0.046692 0.871829 Mo\n0.197518 0.453308 0.128171 Mo\n0.302482 0.546692 0.628171 Mo\n0.953308 0.371829 0.802482 Mo\n0.046692 0.871829 0.697518 Mo\n0.453308 0.128171 0.197518 Mo\n0.546692 0.628171 0.302482 Mo\n0.371829 0.802482 0.953308 Mo\n0.871829 0.697518 0.046692 Mo\n0.128171 0.197518 0.453308 Mo\n0.628171 0.302482 0.546692 Mo\n0.874690 0.125310 0.625310 N\n0.625310 0.874690 0.125310 N\n0.125310 0.625310 0.874690 N\n0.374690 0.374690 0.374690 N\n",
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{
"id": "mp-1220529",
"created_at": "2022-09-04T14:42:57.231390Z",
"structure_string": "Nd2 Ti12 Cu9 O36\n1.0\n5.268405 -9.125144 0.000000\n5.268405 9.125144 0.000000\n0.000000 0.000000 6.474108\nNd Ti Cu O\n2 12 9 36\ndirect\n0.333333 0.666667 0.828977 Nd\n0.666667 0.333333 0.171023 Nd\n0.000000 0.500000 0.000000 Ti\n0.317937 0.160271 0.336887 Ti\n0.682063 0.839729 0.663113 Ti\n0.333333 0.666667 0.340380 Ti\n0.666667 0.333333 0.659620 Ti\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.839729 0.157666 0.336887 Ti\n0.160271 0.842334 0.663113 Ti\n0.157666 0.317937 0.663113 Ti\n0.500000 0.000000 0.000000 Ti\n0.842334 0.682063 0.336887 Ti\n0.334790 0.167214 0.836212 Cu\n0.665210 0.832786 0.163788 Cu\n0.000000 0.500000 0.500000 Cu\n0.167575 0.334790 0.163788 Cu\n0.500000 0.000000 0.500000 Cu\n0.832425 0.665210 0.836212 Cu\n0.500000 0.500000 0.500000 Cu\n0.832786 0.167575 0.836212 Cu\n0.167214 0.832425 0.163788 Cu\n0.268037 0.224471 0.586936 O\n0.592172 0.884223 0.915379 O\n0.925563 0.551022 0.249107 O\n0.807808 0.315862 0.485429 O\n0.146204 0.982443 0.829081 O\n0.475032 0.649845 0.149591 O\n0.524968 0.350155 0.850409 O\n0.853796 0.017557 0.170919 O\n0.192192 0.684138 0.514571 O\n0.074437 0.448978 0.750893 O\n0.407828 0.115777 0.084621 O\n0.731963 0.775529 0.413064 O\n0.043567 0.268037 0.413064 O\n0.374541 0.925563 0.750893 O\n0.707949 0.592172 0.084621 O\n0.163761 0.146204 0.170919 O\n0.491947 0.807808 0.514571 O\n0.825187 0.475032 0.850409 O\n0.174813 0.524968 0.149591 O\n0.508053 0.192192 0.485429 O\n0.836239 0.853796 0.829081 O\n0.292051 0.407828 0.915379 O\n0.625459 0.074437 0.249107 O\n0.956433 0.731963 0.586936 O\n0.017557 0.163761 0.829081 O\n0.350155 0.825187 0.149591 O\n0.684138 0.491947 0.485429 O\n0.448978 0.374541 0.249107 O\n0.775529 0.043567 0.586936 O\n0.115777 0.707949 0.915379 O\n0.884223 0.292051 0.084621 O\n0.224471 0.956433 0.413064 O\n0.551022 0.625459 0.750893 O\n0.315862 0.508053 0.514571 O\n0.649845 0.174813 0.850409 O\n0.982443 0.836239 0.170919 O\n",
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{
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{
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