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{
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{
"id": "mp-756637",
"created_at": "2022-09-04T14:41:07.907461Z",
"structure_string": "Ba9 Ge3 O15\n1.0\n9.925940 -4.035338 0.000000\n9.925940 4.035338 0.000000\n8.285395 0.000000 6.794150\nBa Ge O\n9 3 15\ndirect\n0.285624 0.755041 0.285624 Ba\n0.718297 0.718297 0.234307 Ba\n0.755041 0.285624 0.285624 Ba\n0.010098 0.496729 0.496729 Ba\n0.234307 0.718297 0.718297 Ba\n0.285624 0.285624 0.755041 Ba\n0.718297 0.234307 0.718297 Ba\n0.496729 0.010098 0.496729 Ba\n0.496729 0.496729 0.010098 Ba\n0.998997 0.998997 0.998997 Ge\n0.780845 0.780845 0.780845 Ge\n0.215016 0.215016 0.215016 Ge\n0.356356 0.994967 0.356356 O\n0.622921 0.622921 0.622921 O\n0.640247 0.002919 0.640247 O\n0.640247 0.640247 0.002919 O\n0.937686 0.937686 0.937686 O\n0.842238 0.842238 0.842238 O\n0.994967 0.356356 0.356356 O\n0.002919 0.640247 0.640247 O\n0.152769 0.152769 0.152769 O\n0.139752 0.774966 0.139752 O\n0.139752 0.139752 0.774966 O\n0.356356 0.356356 0.994967 O\n0.382614 0.382614 0.382614 O\n0.499750 0.499750 0.499750 O\n0.774966 0.139752 0.139752 O\n",
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{
"id": "mp-555255",
"created_at": "2022-09-04T14:48:18.834495Z",
"structure_string": "Sb16 S16 N16 F80\n1.0\n16.508511 0.000000 0.000000\n0.000000 8.589048 0.000000\n0.000000 2.932558 15.701445\nSb S N F\n16 16 16 80\ndirect\n0.755039 0.058661 0.744427 Sb\n0.744961 0.058661 0.244427 Sb\n0.022395 0.390166 0.294974 Sb\n0.244961 0.941339 0.255573 Sb\n0.168081 0.372608 0.970120 Sb\n0.215235 0.475613 0.679061 Sb\n0.831919 0.627392 0.029880 Sb\n0.284765 0.475613 0.179061 Sb\n0.668081 0.627392 0.529880 Sb\n0.331919 0.372608 0.470120 Sb\n0.977605 0.609834 0.705026 Sb\n0.477605 0.390166 0.794974 Sb\n0.522395 0.609834 0.205026 Sb\n0.255039 0.941339 0.755573 Sb\n0.784765 0.524387 0.320939 Sb\n0.715235 0.524387 0.820939 Sb\n0.993649 0.954756 0.136353 S\n0.890785 0.136517 0.993260 S\n0.109215 0.863483 0.006740 S\n0.609215 0.136517 0.493260 S\n0.871299 0.041939 0.493423 S\n0.128701 0.958061 0.506577 S\n0.371299 0.958061 0.006577 S\n0.013984 0.190330 0.568386 S\n0.628701 0.041939 0.993423 S\n0.513984 0.809670 0.931614 S\n0.986016 0.809670 0.431614 S\n0.506351 0.954756 0.636353 S\n0.390785 0.863483 0.506740 S\n0.493649 0.045244 0.363647 S\n0.006351 0.045244 0.863647 S\n0.486016 0.190330 0.068386 S\n0.412420 0.091021 0.046316 N\n0.435235 0.883512 0.590640 N\n0.587580 0.908979 0.953684 N\n0.072476 0.853118 0.460580 N\n0.572476 0.146882 0.039420 N\n0.428987 0.943776 0.420329 N\n0.071013 0.943776 0.920329 N\n0.064765 0.883512 0.090640 N\n0.912420 0.908979 0.453684 N\n0.571013 0.056224 0.579671 N\n0.935235 0.116488 0.909360 N\n0.928987 0.056224 0.079671 N\n0.927524 0.146882 0.539420 N\n0.564765 0.116488 0.409360 N\n0.087580 0.091021 0.546316 N\n0.427524 0.853118 0.960580 N\n0.478173 0.603572 0.734371 F\n0.861658 0.639341 0.144752 F\n0.521827 0.396428 0.265629 F\n0.021827 0.603572 0.234371 F\n0.754487 0.834397 0.246435 F\n0.743358 0.491477 0.065232 F\n0.235835 0.190620 0.976452 F\n0.138342 0.360659 0.855248 F\n0.254487 0.165603 0.253565 F\n0.693112 0.622225 0.407817 F\n0.139544 0.933485 0.743519 F\n0.243358 0.508523 0.434768 F\n0.360456 0.933485 0.243519 F\n0.014515 0.179743 0.362393 F\n0.806888 0.622225 0.907817 F\n0.522718 0.535952 0.098959 F\n0.361033 0.363526 0.119619 F\n0.264165 0.190620 0.476452 F\n0.637662 0.618042 0.208125 F\n0.745513 0.834397 0.746435 F\n0.401402 0.602451 0.203848 F\n0.233390 0.979642 0.134103 F\n0.362338 0.381958 0.791875 F\n0.486406 0.305229 0.693541 F\n0.266610 0.979642 0.634103 F\n0.986406 0.694771 0.806459 F\n0.237744 0.716386 0.256463 F\n0.721011 0.344426 0.914064 F\n0.137662 0.381958 0.291875 F\n0.977282 0.535952 0.598959 F\n0.629364 0.047357 0.232722 F\n0.861033 0.636474 0.380381 F\n0.370636 0.952643 0.767278 F\n0.129364 0.952643 0.267278 F\n0.361658 0.360659 0.355248 F\n0.245720 0.900942 0.877532 F\n0.097790 0.548625 0.972017 F\n0.901402 0.397549 0.296152 F\n0.221011 0.655574 0.585936 F\n0.013594 0.305229 0.193541 F\n0.778989 0.344426 0.414064 F\n0.870636 0.047357 0.732722 F\n0.080065 0.230781 0.010470 F\n0.514515 0.820257 0.137607 F\n0.985485 0.820257 0.637607 F\n0.419935 0.230781 0.510470 F\n0.262256 0.716386 0.756463 F\n0.764165 0.809380 0.023548 F\n0.754280 0.099058 0.122468 F\n0.639544 0.066515 0.756481 F\n0.766610 0.020358 0.865897 F\n0.862338 0.618042 0.708125 F\n0.022718 0.464048 0.401041 F\n0.193112 0.377775 0.092183 F\n0.254280 0.900942 0.377532 F\n0.256642 0.508523 0.934768 F\n0.597790 0.451375 0.527983 F\n0.919935 0.769219 0.989530 F\n0.638342 0.639341 0.644752 F\n0.902210 0.451375 0.027983 F\n0.245513 0.165603 0.753565 F\n0.278989 0.655574 0.085936 F\n0.138967 0.363526 0.619619 F\n0.402210 0.548625 0.472017 F\n0.306888 0.377775 0.592183 F\n0.485485 0.179743 0.862393 F\n0.477282 0.464048 0.901041 F\n0.762256 0.283614 0.743537 F\n0.598598 0.397549 0.796152 F\n0.638967 0.636474 0.880381 F\n0.756642 0.491477 0.565232 F\n0.737744 0.283614 0.243537 F\n0.098598 0.602451 0.703848 F\n0.513594 0.694771 0.306459 F\n0.735835 0.809380 0.523548 F\n0.978173 0.396428 0.765629 F\n0.580065 0.769219 0.489530 F\n0.733390 0.020358 0.365897 F\n0.745720 0.099058 0.622468 F\n0.860456 0.066515 0.256481 F\n",
"nsites": 128,
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"elements": [
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"S",
"N",
"F"
],
"chemical_system": "F-N-S-Sb",
"density": 3.1364695528108766,
"density_atomic": 0.057493323450335004,
"volume": 2226.3454661926344,
"volume_molar": 10.474504513906146,
"formula_full": "Sb16 S16 N16 F80",
"formula_reduced": "SbSNF5",
"formula_anonymous": "ABCD5",
"energy": -666.90608313,
"energy_per_atom": -5.210203774453125,
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"updated_at": "2021-11-28T01:39:01.643000Z",
"spacegroup": 14
},
{
"id": "mp-1030319",
"created_at": "2022-09-04T14:44:57.799261Z",
"structure_string": "Te8 Mo4\n1.0\n1.779355 -3.081934 0.000000\n1.779355 3.081934 0.000000\n0.000000 0.000000 40.693290\nTe Mo\n8 4\ndirect\n0.333333 0.666667 0.861247 Te\n0.333333 0.666667 0.238377 Te\n0.666667 0.333333 0.672682 Te\n0.666667 0.333333 0.049812 Te\n0.666667 0.333333 0.761623 Te\n0.666667 0.333333 0.138753 Te\n0.333333 0.666667 0.950188 Te\n0.333333 0.666667 0.327318 Te\n0.333333 0.666667 0.717153 Mo\n0.333333 0.666667 0.094283 Mo\n0.666667 0.333333 0.905717 Mo\n0.666667 0.333333 0.282847 Mo\n",
"nsites": 12,
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"elements": [
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"Mo"
],
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"density": 5.225774405192369,
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"volume": 446.31217701749205,
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"formula_full": "Te8 Mo4",
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"updated_at": "2021-11-28T01:36:44.632000Z",
"spacegroup": 164
},
{
"id": "mp-753530",
"created_at": "2022-09-04T14:39:13.833192Z",
"structure_string": "Li4 Mn4 Si4 O14\n1.0\n2.544907 -4.809577 0.000000\n2.544907 4.809577 0.000000\n0.000000 0.000000 13.451367\nLi Mn Si O\n4 4 4 14\ndirect\n0.016405 0.016405 0.000000 Li\n0.016405 0.016405 0.500000 Li\n0.006798 0.983861 0.250000 Li\n0.983861 0.006798 0.750000 Li\n0.343072 0.783084 0.587946 Mn\n0.343072 0.783084 0.912054 Mn\n0.783084 0.343072 0.412054 Mn\n0.783084 0.343072 0.087946 Mn\n0.441333 0.668393 0.137851 Si\n0.441333 0.668393 0.362149 Si\n0.668393 0.441333 0.637851 Si\n0.668393 0.441333 0.862149 Si\n0.146983 0.329894 0.122769 O\n0.146983 0.329894 0.377231 O\n0.434836 0.803363 0.250000 O\n0.685320 0.753200 0.866936 O\n0.685320 0.753200 0.633064 O\n0.444335 0.904861 0.060671 O\n0.444335 0.904861 0.439329 O\n0.329894 0.146983 0.877231 O\n0.329894 0.146983 0.622769 O\n0.803363 0.434836 0.750000 O\n0.753200 0.685320 0.366936 O\n0.753200 0.685320 0.133064 O\n0.904861 0.444335 0.560671 O\n0.904861 0.444335 0.939329 O\n",
"nsites": 26,
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"density": 2.944252160645008,
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"volume": 329.2874780478797,
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"formula_full": "Li4 Mn4 Si4 O14",
"formula_reduced": "Li2Mn2Si2O7",
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"energy": -204.06282836,
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{
"id": "mp-1220179",
"created_at": "2022-09-04T14:42:09.230134Z",
"structure_string": "Nd2 Ti2 Nb2 Bi4 O18\n1.0\n5.512663 0.000000 0.000000\n0.000000 5.478487 0.000000\n0.000000 2.655356 12.694546\nNd Ti Nb Bi O\n2 2 2 4 18\ndirect\n0.498240 0.244802 0.000198 Nd\n0.998240 0.755198 0.999802 Nd\n0.527872 0.667872 0.171171 Ti\n0.027872 0.332128 0.828829 Ti\n0.531993 0.825849 0.829013 Nb\n0.031993 0.174151 0.170987 Nb\n0.474118 0.018287 0.398817 Bi\n0.467684 0.423141 0.601376 Bi\n0.974118 0.981713 0.601183 Bi\n0.967684 0.576859 0.398624 Bi\n0.565249 0.674159 0.998887 O\n0.065249 0.325841 0.001113 O\n0.841394 0.466544 0.172055 O\n0.846916 0.630447 0.828147 O\n0.341394 0.533456 0.827945 O\n0.346916 0.369553 0.171853 O\n0.548470 0.677402 0.309043 O\n0.542352 0.982933 0.685524 O\n0.048470 0.322598 0.690957 O\n0.042352 0.017067 0.314476 O\n0.767761 0.971789 0.123627 O\n0.769716 0.095834 0.875724 O\n0.267761 0.028211 0.876373 O\n0.269716 0.904166 0.124276 O\n0.740020 0.258836 0.497683 O\n0.738915 0.755074 0.502457 O\n0.240020 0.741164 0.502317 O\n0.238915 0.244926 0.497543 O\n",
"nsites": 28,
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],
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"volume": 383.3886512364126,
"volume_molar": 8.245787226900802,
"formula_full": "Nd2 Ti2 Nb2 Bi4 O18",
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"updated_at": "2021-11-28T01:35:39.787000Z",
"spacegroup": 4
},
{
"id": "mp-1047279",
"created_at": "2022-09-04T14:43:06.376466Z",
"structure_string": "Mg2 Sb1 W1 O6\n1.0\n3.727045 -4.577623 -4.115607\n-0.826235 7.780659 0.442700\n-0.867994 0.558019 7.200229\nMg Sb W O\n2 1 1 6\ndirect\n0.062174 0.710518 0.322658 Mg\n0.839058 0.559382 0.674966 Mg\n0.835854 0.996345 0.392539 Sb\n0.023480 0.963653 0.000367 W\n0.259777 0.077178 0.403682 O\n0.892914 0.850304 0.651450 O\n0.676908 0.425171 0.323016 O\n0.651518 0.937484 0.770942 O\n0.276715 0.834901 0.155982 O\n0.458508 0.467724 0.795062 O\n",
"nsites": 10,
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"elements": [
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"W",
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],
"chemical_system": "Mg-O-Sb-W",
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"density_atomic": 0.0638950618383694,
"volume": 156.5066174487202,
"volume_molar": 9.42504880147665,
"formula_full": "Mg2 Sb1 W1 O6",
"formula_reduced": "Mg2SbWO6",
"formula_anonymous": "ABC2D6",
"energy": -72.74864431,
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"updated_at": "2021-11-28T01:35:56.087000Z",
"spacegroup": 1
},
{
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{
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