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{
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{
"id": "mp-1025393",
"created_at": "2022-09-04T14:48:06.978119Z",
"structure_string": "Tm2 Si4 Ni2\n1.0\n1.961434 -8.255440 0.000000\n1.961434 8.255440 0.000000\n0.000000 0.000000 3.925774\nTm Si Ni\n2 4 2\ndirect\n0.605517 0.394483 0.250000 Tm\n0.394483 0.605517 0.750000 Tm\n0.960363 0.039637 0.250000 Si\n0.039637 0.960363 0.750000 Si\n0.249139 0.750861 0.250000 Si\n0.750861 0.249139 0.750000 Si\n0.824462 0.175538 0.250000 Ni\n0.175538 0.824462 0.750000 Ni\n",
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{
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"structure_string": "Sr2 V6 O14\n1.0\n-5.369331 0.000001 -0.000001\n-0.000001 -0.000001 -5.665987\n0.000002 -10.614405 -0.000001\nSr V O\n2 6 14\ndirect\n0.250000 0.145536 0.250000 Sr\n0.750000 0.854491 0.750000 Sr\n0.750000 0.576958 0.250000 V\n0.750000 0.383782 0.980083 V\n0.750000 0.383782 0.519917 V\n0.250000 0.422898 0.750000 V\n0.250000 0.616267 0.019865 V\n0.250000 0.616267 0.480135 V\n0.750000 0.869970 0.250000 O\n0.250000 0.129799 0.750000 O\n0.250000 0.898868 0.059999 O\n0.750000 0.101179 0.939974 O\n0.750000 0.101179 0.560026 O\n0.250000 0.898868 0.440001 O\n0.513113 0.451979 0.119700 O\n0.013125 0.548060 0.880262 O\n0.486875 0.548060 0.619738 O\n0.986888 0.451979 0.380300 O\n0.486875 0.548060 0.880262 O\n0.986888 0.451979 0.119700 O\n0.513112 0.451979 0.380300 O\n0.013125 0.548060 0.619738 O\n",
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"updated_at": "2021-11-28T01:38:32.033000Z",
"spacegroup": 59
},
{
"id": "mp-706632",
"created_at": "2022-09-04T14:48:06.994347Z",
"structure_string": "H60 Rh4 Br12 N20\n1.0\n7.117632 0.000000 0.000000\n0.000000 11.096000 0.000000\n0.000000 0.000000 14.101396\nH Rh Br N\n60 4 12 20\ndirect\n0.091139 0.025878 0.153543 H\n0.408861 0.474122 0.653543 H\n0.908861 0.525878 0.846457 H\n0.591139 0.974122 0.346457 H\n0.908861 0.974122 0.846457 H\n0.591139 0.525878 0.346457 H\n0.091139 0.474122 0.153543 H\n0.408861 0.025878 0.653543 H\n0.132612 0.030075 0.037215 H\n0.367388 0.469925 0.537215 H\n0.867388 0.530075 0.962785 H\n0.632612 0.969925 0.462785 H\n0.867388 0.969925 0.962785 H\n0.632612 0.530075 0.462785 H\n0.132612 0.469925 0.037215 H\n0.367388 0.030075 0.537215 H\n0.309859 0.028168 0.113845 H\n0.190141 0.471832 0.613845 H\n0.690141 0.528168 0.886155 H\n0.809859 0.971832 0.386155 H\n0.690141 0.971832 0.886155 H\n0.809859 0.528168 0.386155 H\n0.309859 0.471832 0.113845 H\n0.190141 0.028168 0.613845 H\n0.993272 0.250000 0.267456 H\n0.506728 0.250000 0.767456 H\n0.006728 0.750000 0.732544 H\n0.493272 0.750000 0.232544 H\n0.865735 0.174574 0.188713 H\n0.634265 0.325426 0.688713 H\n0.134265 0.674574 0.811287 H\n0.365735 0.825426 0.311287 H\n0.134265 0.825426 0.811287 H\n0.365735 0.674574 0.311287 H\n0.865735 0.325426 0.188713 H\n0.634265 0.174574 0.688713 H\n0.528255 0.250000 0.044476 H\n0.971745 0.250000 0.544476 H\n0.471745 0.750000 0.955524 H\n0.028255 0.750000 0.455524 H\n0.397517 0.325551 0.967288 H\n0.102483 0.174449 0.467288 H\n0.602483 0.825551 0.032712 H\n0.897517 0.674449 0.532712 H\n0.602483 0.674449 0.032712 H\n0.897517 0.825551 0.532712 H\n0.397517 0.174449 0.967288 H\n0.102483 0.325551 0.467288 H\n0.297962 0.250000 0.281317 H\n0.202038 0.250000 0.781317 H\n0.702038 0.750000 0.718683 H\n0.797962 0.750000 0.218683 H\n0.447302 0.325710 0.214752 H\n0.052698 0.174290 0.714752 H\n0.552698 0.825710 0.785248 H\n0.947302 0.674290 0.285248 H\n0.552698 0.674290 0.785248 H\n0.947302 0.825710 0.285248 H\n0.447302 0.174290 0.214752 H\n0.052698 0.325710 0.714752 H\n0.173511 0.250000 0.103134 Rh\n0.326489 0.250000 0.603134 Rh\n0.826489 0.750000 0.896866 Rh\n0.673511 0.750000 0.396866 Rh\n0.943401 0.250000 0.965995 Br\n0.556599 0.250000 0.465995 Br\n0.056599 0.750000 0.034005 Br\n0.443401 0.750000 0.534005 Br\n0.847595 0.501298 0.648174 Br\n0.652405 0.998702 0.148174 Br\n0.152405 0.001298 0.351826 Br\n0.347595 0.498702 0.851826 Br\n0.152405 0.498702 0.351826 Br\n0.347595 0.001298 0.851826 Br\n0.847595 0.998702 0.648174 Br\n0.652405 0.501298 0.148174 Br\n0.362915 0.250000 0.216551 N\n0.137085 0.250000 0.716551 N\n0.637085 0.750000 0.783449 N\n0.862915 0.750000 0.283449 N\n0.948807 0.250000 0.198502 N\n0.551193 0.250000 0.698502 N\n0.051193 0.750000 0.801498 N\n0.448807 0.750000 0.301498 N\n0.401355 0.250000 0.010004 N\n0.098645 0.250000 0.510004 N\n0.598645 0.750000 0.989996 N\n0.901355 0.750000 0.489996 N\n0.176644 0.061622 0.102167 N\n0.323356 0.438378 0.602167 N\n0.823356 0.561622 0.897833 N\n0.676644 0.938378 0.397833 N\n0.823356 0.938378 0.897833 N\n0.676644 0.561622 0.397833 N\n0.176644 0.438378 0.102167 N\n0.323356 0.061622 0.602167 N\n",
"nsites": 96,
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"elements": [
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"Rh",
"Br",
"N"
],
"chemical_system": "Br-H-N-Rh",
"density": 2.551264154003392,
"density_atomic": 0.08619997623953748,
"volume": 1113.6894021087621,
"volume_molar": 6.986244106686674,
"formula_full": "H60 Rh4 Br12 N20",
"formula_reduced": "H15RhBr3N5",
"formula_anonymous": "AB3C5D15",
"energy": -478.41045532,
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"updated_at": "2021-11-28T01:38:27.297000Z",
"spacegroup": 62
},
{
"id": "mp-11754",
"created_at": "2022-09-04T14:48:06.996813Z",
"structure_string": "Sc6 Te2 Os1\n1.0\n3.871662 -6.705916 0.000000\n3.871662 6.705916 0.000000\n0.000000 0.000000 3.884439\nSc Te Os\n6 2 1\ndirect\n0.239140 0.000000 0.000000 Sc\n0.760860 0.760860 0.000000 Sc\n0.000000 0.239140 0.000000 Sc\n0.616652 0.000000 0.500000 Sc\n0.383348 0.383348 0.500000 Sc\n0.000000 0.616652 0.500000 Sc\n0.333333 0.666667 0.000000 Te\n0.666667 0.333333 0.000000 Te\n0.000000 0.000000 0.500000 Os\n",
"nsites": 9,
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],
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"density": 5.887647354316976,
"density_atomic": 0.044619907227109824,
"volume": 201.70369145303485,
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"formula_full": "Sc6 Te2 Os1",
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"formula_anonymous": "AB2C6",
"energy": -61.92554533,
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"updated_at": "2021-11-28T01:38:32.844000Z",
"spacegroup": 189
},
{
"id": "mp-554868",
"created_at": "2022-09-04T14:48:07.211862Z",
"structure_string": "Al1 Mo4 S8\n1.0\n5.961638 -3.489812 0.000000\n5.961638 3.489812 0.000000\n3.918778 0.000000 5.688857\nAl Mo S\n1 4 8\ndirect\n0.997573 0.997573 0.997573 Al\n0.186815 0.600700 0.600700 Mo\n0.595142 0.595142 0.595142 Mo\n0.600700 0.186815 0.600700 Mo\n0.600700 0.600700 0.186815 Mo\n0.364834 0.364834 0.364834 S\n0.359780 0.898895 0.359780 S\n0.359780 0.359780 0.898895 S\n0.860014 0.860014 0.400124 S\n0.861627 0.861627 0.861627 S\n0.400124 0.860014 0.860014 S\n0.860014 0.400124 0.860014 S\n0.898895 0.359780 0.359780 S\n",
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"elements": [
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],
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"density_atomic": 0.05491875792454618,
"volume": 236.71329234832518,
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"formula_full": "Al1 Mo4 S8",
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"updated_at": "2021-11-28T01:38:31.458000Z",
"spacegroup": 160
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{
"id": "mp-1218681",
"created_at": "2022-09-04T14:48:06.915948Z",
"structure_string": "Sr12 Mn6 Cu3 O27\n1.0\n-7.943848 0.000000 0.000000\n0.029716 9.705644 0.000000\n-0.003138 -4.793419 -8.443021\nSr Mn Cu O\n12 6 3 27\ndirect\n0.499601 0.640610 0.639504 Sr\n0.503638 0.344984 0.993154 Sr\n0.495692 0.994059 0.359640 Sr\n0.241904 0.657698 0.968666 Sr\n0.250769 0.016002 0.684126 Sr\n0.250531 0.305001 0.330798 Sr\n0.750772 0.334219 0.303546 Sr\n0.753785 0.675583 0.014096 Sr\n0.753927 0.972608 0.666487 Sr\n0.999760 0.671996 0.672924 Sr\n0.998148 0.320161 0.993628 Sr\n0.003534 0.992662 0.326492 Sr\n0.163977 0.005212 0.001849 Mn\n0.836131 0.003070 0.001030 Mn\n0.074114 0.336161 0.666554 Mn\n0.925538 0.671036 0.340322 Mn\n0.407590 0.338062 0.668501 Mn\n0.593344 0.670098 0.338456 Mn\n0.741515 0.271671 0.606544 Cu\n0.257878 0.606819 0.272002 Cu\n0.499647 0.936658 0.999754 Cu\n0.999055 0.148320 0.157707 O\n0.998545 0.848595 0.003667 O\n0.002211 0.994511 0.847369 O\n0.275921 0.179365 0.008513 O\n0.308698 0.993929 0.154496 O\n0.308474 0.848015 0.841629 O\n0.693111 0.838744 0.846158 O\n0.725900 0.169477 0.991177 O\n0.687352 0.004530 0.158108 O\n0.242151 0.167075 0.513568 O\n0.242135 0.477081 0.641305 O\n0.242496 0.339870 0.820278 O\n0.757953 0.825969 0.342002 O\n0.758535 0.645035 0.479579 O\n0.756178 0.519966 0.172036 O\n0.067301 0.506992 0.324876 O\n0.070159 0.682361 0.191383 O\n0.036338 0.830393 0.512718 O\n0.965787 0.509378 0.826161 O\n0.930873 0.187476 0.677530 O\n0.931398 0.320887 0.503179 O\n0.451247 0.500580 0.319638 O\n0.446813 0.683254 0.189313 O\n0.478877 0.829851 0.515908 O\n0.521003 0.514423 0.828749 O\n0.550432 0.187359 0.682172 O\n0.549261 0.319197 0.499708 O\n",
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"volume_molar": 8.167004927509423,
"formula_full": "Sr12 Mn6 Cu3 O27",
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"formula_anonymous": "AB2C4D9",
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"updated_at": "2021-11-28T01:38:24.328000Z",
"spacegroup": 1
},
{
"id": "mp-1078002",
"created_at": "2022-09-04T14:48:06.921142Z",
"structure_string": "Mn1 Ga2 Se4\n1.0\n-2.781756 2.781756 5.854635\n2.781756 -2.781756 5.854635\n2.781756 2.781756 -5.854635\nMn Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.857576 0.388692 0.000000 Se\n0.388692 0.857576 0.000000 Se\n0.142424 0.142424 0.531116 Se\n0.611308 0.611308 0.468884 Se\n",
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"elements": [
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"volume": 181.21656038460557,
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"formula_full": "Mn1 Ga2 Se4",
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"formula_anonymous": "AB2C4",
"energy": -34.935777179999995,
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"updated_at": "2021-11-28T01:38:23.505000Z",
"spacegroup": 121
},
{
"id": "mp-1356595",
"created_at": "2022-09-04T14:48:06.922410Z",
"structure_string": "Li2 Fe1 P8 O24\n1.0\n7.256572 0.000000 0.000000\n-2.485555 6.861174 0.000000\n-1.356532 -4.118500 8.758653\nLi Fe P O\n2 1 8 24\ndirect\n0.006742 0.497565 0.505322 Li\n0.195704 0.445520 0.752049 Li\n0.803295 0.558383 0.246762 Fe\n0.997778 0.195603 0.296496 P\n0.269231 0.235639 0.472492 P\n0.503234 0.196311 0.811000 P\n0.007834 0.813780 0.689878 P\n0.294044 0.746525 0.981419 P\n0.708966 0.241303 0.027826 P\n0.726462 0.773682 0.520711 P\n0.492800 0.794065 0.202828 P\n0.893616 0.217346 0.915423 O\n0.451594 0.733263 0.061260 O\n0.859698 0.688043 0.413464 O\n0.954517 0.383351 0.311403 O\n0.794091 0.009346 0.436086 O\n0.213978 0.000779 0.554577 O\n0.310804 0.231453 0.808181 O\n0.486787 0.664684 0.591771 O\n0.035453 0.149953 0.148023 O\n0.552104 0.265558 0.946679 O\n0.203781 0.211356 0.331049 O\n0.512477 0.344032 0.403904 O\n0.690582 0.760352 0.194509 O\n0.546627 0.034225 0.167753 O\n0.692592 0.307166 0.657313 O\n0.965989 0.848133 0.844746 O\n0.100021 0.764695 0.092530 O\n0.295743 0.687916 0.349150 O\n0.039178 0.621338 0.684425 O\n0.257448 0.580256 0.908643 O\n0.746292 0.414406 0.096572 O\n0.453485 0.960331 0.847068 O\n0.805882 0.803728 0.654133 O\n0.129039 0.309628 0.578610 O\n",
"nsites": 35,
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{
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"elements": [
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{
"id": "mp-1211883",
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"structure_string": "K5 In4 Ge6 As14\n1.0\n2.022898 20.339627 0.000000\n-2.022898 20.339627 0.000000\n0.000000 1.925686 10.367792\nK In Ge As\n5 4 6 14\ndirect\n0.819704 0.819704 0.544808 K\n0.180296 0.180296 0.455192 K\n0.000000 0.000000 0.000000 K\n0.587659 0.587659 0.175185 K\n0.412341 0.412341 0.824815 K\n0.427369 0.427369 0.230591 In\n0.572631 0.572631 0.769409 In\n0.851329 0.851329 0.129801 In\n0.148671 0.148671 0.870199 In\n0.274085 0.274085 0.163206 Ge\n0.725915 0.725915 0.836794 Ge\n0.980204 0.980204 0.421179 Ge\n0.019796 0.019796 0.578821 Ge\n0.702411 0.702411 0.073702 Ge\n0.297589 0.297589 0.926298 Ge\n0.164966 0.164966 0.113842 As\n0.835034 0.835034 0.886158 As\n0.491703 0.491703 0.277905 As\n0.508297 0.508297 0.722095 As\n0.321746 0.321746 0.273806 As\n0.678254 0.678254 0.726194 As\n0.738325 0.738325 0.239681 As\n0.261675 0.261675 0.760319 As\n0.921605 0.921605 0.554297 As\n0.078395 0.078395 0.445703 As\n0.606356 0.606356 0.525818 As\n0.393644 0.393644 0.474182 As\n0.918022 0.918022 0.078767 As\n0.081978 0.081978 0.921233 As\n",
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"formula_full": "K5 In4 Ge6 As14",
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{
"id": "mp-8870",
"created_at": "2022-09-04T14:48:06.963030Z",
"structure_string": "Li4 Mg4 As4 O16\n1.0\n4.946573 0.000000 0.000000\n0.000000 6.050768 0.000000\n0.000000 0.000000 10.579278\nLi Mg As O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.006124 0.750000 0.274777 Mg\n0.993876 0.250000 0.725223 Mg\n0.493876 0.750000 0.774777 Mg\n0.506124 0.250000 0.225223 Mg\n0.065110 0.250000 0.405710 As\n0.434890 0.250000 0.905710 As\n0.934890 0.750000 0.594290 As\n0.565110 0.750000 0.094290 As\n0.778290 0.530967 0.671087 O\n0.221710 0.469033 0.328913 O\n0.721710 0.530967 0.171087 O\n0.778290 0.969033 0.671087 O\n0.278290 0.030967 0.828913 O\n0.780106 0.250000 0.901882 O\n0.278290 0.469033 0.828913 O\n0.221710 0.030967 0.328913 O\n0.219894 0.750000 0.098118 O\n0.719894 0.250000 0.401882 O\n0.796474 0.750000 0.444968 O\n0.280106 0.750000 0.598118 O\n0.703526 0.750000 0.944968 O\n0.296474 0.250000 0.055032 O\n0.203526 0.250000 0.555032 O\n0.721710 0.969033 0.171087 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mg4 As4 O16",
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"formula_anonymous": "ABCD4",
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},
{
"id": "mp-754393",
"created_at": "2022-09-04T14:48:06.963961Z",
"structure_string": "Li5 Mn7 O12\n1.0\n4.549138 2.612427 0.000000\n-4.549138 2.612427 0.000000\n0.000000 1.762800 9.816273\nLi Mn O\n5 7 12\ndirect\n0.841886 0.664100 0.753009 Li\n0.667934 0.843693 0.245180 Li\n0.335900 0.158114 0.246991 Li\n0.156307 0.332066 0.754820 Li\n0.084544 0.915456 0.000000 Li\n0.921298 0.078702 0.500000 Mn\n0.001735 0.508814 0.244172 Mn\n0.750712 0.249288 0.000000 Mn\n0.491186 0.998265 0.755828 Mn\n0.578587 0.421413 0.500000 Mn\n0.422413 0.577587 0.000000 Mn\n0.250060 0.749940 0.500000 Mn\n0.017781 0.224805 0.119334 O\n0.775195 0.982219 0.880666 O\n0.889661 0.391648 0.617545 O\n0.608352 0.110339 0.382455 O\n0.706051 0.517750 0.115361 O\n0.482250 0.293949 0.884639 O\n0.548815 0.724466 0.625063 O\n0.275534 0.451185 0.374937 O\n0.387592 0.872350 0.118574 O\n0.127650 0.612408 0.881426 O\n0.218382 0.039825 0.630627 O\n0.960175 0.781618 0.369373 O\n",
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"density": 4.350389072325928,
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"volume": 233.31888851621537,
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]
}