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{
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{
"id": "mp-17380",
"created_at": "2022-09-04T14:48:24.766807Z",
"structure_string": "Ba4 Ca2 Pd6 O12\n1.0\n0.000000 5.802640 7.617791\n4.449824 0.000000 7.617791\n4.449824 5.802640 0.000000\nBa Ca Pd O\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.232980 0.767020 0.232980 Ba\n0.767020 0.232980 0.767020 Ba\n0.670630 0.670630 0.329370 Ca\n0.329370 0.329370 0.670630 Ca\n0.689930 0.006466 0.310070 Pd\n0.993534 0.310070 0.006466 Pd\n0.006466 0.689930 0.993534 Pd\n0.310070 0.993534 0.689930 Pd\n0.325340 0.674660 0.674660 Pd\n0.674660 0.325340 0.325340 Pd\n0.328000 0.468760 0.905804 O\n0.297436 0.905804 0.468760 O\n0.905804 0.297436 0.328000 O\n0.468760 0.328000 0.297436 O\n0.672000 0.531240 0.094196 O\n0.702564 0.094196 0.531240 O\n0.687278 0.922109 0.077891 O\n0.531240 0.672000 0.702564 O\n0.922109 0.687278 0.312722 O\n0.077891 0.312722 0.687278 O\n0.312722 0.077891 0.922109 O\n0.094196 0.702564 0.672000 O\n",
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{
"id": "mp-683427",
"created_at": "2022-09-04T14:47:16.101023Z",
"structure_string": "Ba4 Ca2 Pd6 O12\n1.0\n0.000000 5.802640 7.617791\n4.449824 0.000000 7.617791\n4.449824 5.802640 0.000000\nBa Ca Pd O\n4 2 6 12\ndirect\n0.245363 0.248223 0.254014 Ba\n0.748076 0.753195 0.743792 Ba\n0.761580 0.235533 0.764724 Ba\n0.230546 0.763895 0.239289 Ba\n0.672880 0.674671 0.324708 Ca\n0.326729 0.326016 0.676298 Ca\n0.689382 0.010427 0.314368 Pd\n0.993115 0.308091 0.001142 Pd\n0.006947 0.694965 0.994349 Pd\n0.317436 0.986827 0.687450 Pd\n0.324120 0.672090 0.670835 Pd\n0.675184 0.321594 0.331986 Pd\n0.091172 0.699380 0.677303 O\n0.526774 0.670346 0.708052 O\n0.674548 0.533185 0.086895 O\n0.695284 0.100160 0.535609 O\n0.906632 0.301375 0.330473 O\n0.466573 0.323765 0.301388 O\n0.916335 0.694678 0.315465 O\n0.295938 0.906000 0.462979 O\n0.681249 0.924981 0.084803 O\n0.307037 0.084858 0.925874 O\n0.071671 0.313536 0.689022 O\n0.327124 0.473851 0.908849 O\n",
"nsites": 24,
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"O"
],
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"density_atomic": 0.061007570612342195,
"volume": 393.39379947616953,
"volume_molar": 9.87113681065295,
"formula_full": "Ba4 Ca2 Pd6 O12",
"formula_reduced": "Ba2Ca(PdO2)3",
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"energy": -150.18839032,
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"updated_at": "2021-11-28T01:38:00.538000Z",
"spacegroup": 2
},
{
"id": "mp-1203389",
"created_at": "2022-09-04T14:47:13.942360Z",
"structure_string": "Ba4 Ca2 P8 O32\n1.0\n10.617361 0.000000 0.000000\n0.000000 5.481683 0.000000\n0.000000 2.290830 12.672342\nBa Ca P O\n4 2 8 32\ndirect\n0.345921 0.135916 0.168641 Ba\n0.845921 0.864084 0.331359 Ba\n0.654079 0.864084 0.831359 Ba\n0.154079 0.135916 0.668641 Ba\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.190977 0.762773 0.447457 P\n0.690977 0.237227 0.052543 P\n0.809023 0.237227 0.552543 P\n0.309023 0.762773 0.947457 P\n0.514421 0.584511 0.300036 P\n0.014421 0.415489 0.199964 P\n0.485579 0.415489 0.699964 P\n0.985579 0.584511 0.800036 P\n0.211375 0.843003 0.327468 O\n0.711375 0.156997 0.172532 O\n0.788625 0.156997 0.672532 O\n0.288625 0.843003 0.827468 O\n0.217457 0.485539 0.486976 O\n0.717457 0.514461 0.013024 O\n0.782543 0.514461 0.513024 O\n0.282543 0.485539 0.986976 O\n0.654867 0.556679 0.268850 O\n0.154867 0.443321 0.231150 O\n0.345133 0.443321 0.731150 O\n0.845133 0.556679 0.768850 O\n0.048385 0.790892 0.471254 O\n0.548385 0.209108 0.028746 O\n0.951615 0.209108 0.528746 O\n0.451615 0.790892 0.971254 O\n0.434105 0.622319 0.197790 O\n0.934105 0.377681 0.302210 O\n0.565895 0.377681 0.802210 O\n0.065895 0.622319 0.697790 O\n0.469772 0.344776 0.370372 O\n0.969772 0.655224 0.129628 O\n0.530228 0.655224 0.629628 O\n0.030228 0.344776 0.870372 O\n0.274764 0.922190 0.506518 O\n0.774764 0.077810 0.993482 O\n0.725236 0.077810 0.493482 O\n0.225236 0.922190 0.006518 O\n0.508474 0.816097 0.351683 O\n0.008474 0.183903 0.148317 O\n0.491526 0.183903 0.648317 O\n0.991526 0.816097 0.851683 O\n",
"nsites": 46,
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"elements": [
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],
"chemical_system": "Ba-Ca-O-P",
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"density_atomic": 0.062369239057329426,
"volume": 737.5430692318865,
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"formula_full": "Ba4 Ca2 P8 O32",
"formula_reduced": "Ba2Ca(PO4)4",
"formula_anonymous": "AB2C4D16",
"energy": -330.07198905,
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"updated_at": "2021-11-28T01:38:00.003000Z",
"spacegroup": 14
},
{
"id": "mp-758007",
"created_at": "2022-09-04T14:39:15.216010Z",
"structure_string": "Ba4 Ca2 P8 H12 O32\n1.0\n10.382317 0.000000 0.000000\n0.000000 5.557575 0.000000\n0.000000 2.256671 12.216554\nBa Ca P H O\n4 2 8 12 32\ndirect\n0.655052 0.858896 0.821070 Ba\n0.844948 0.858896 0.321070 Ba\n0.155052 0.141104 0.678930 Ba\n0.344948 0.141104 0.178930 Ba\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.306154 0.766080 0.945668 P\n0.193846 0.766080 0.445668 P\n0.992642 0.588711 0.798258 P\n0.507358 0.588711 0.298258 P\n0.492642 0.411289 0.701742 P\n0.007358 0.411289 0.201742 P\n0.806154 0.233920 0.554332 P\n0.693846 0.233920 0.054332 P\n0.033590 0.711369 0.564811 H\n0.327181 0.613615 0.758362 H\n0.185969 0.438628 0.939139 H\n0.685969 0.561372 0.560861 H\n0.466410 0.711369 0.064811 H\n0.827181 0.386385 0.741638 H\n0.172819 0.613615 0.258362 H\n0.533590 0.288631 0.935189 H\n0.314031 0.438628 0.439139 H\n0.814031 0.561372 0.060861 H\n0.672819 0.386385 0.241638 H\n0.966410 0.288631 0.435189 H\n0.304991 0.833789 0.821243 O\n0.991940 0.819241 0.848640 O\n0.453618 0.762515 0.981039 O\n0.270853 0.930601 0.507301 O\n0.195009 0.833789 0.321243 O\n0.508060 0.819241 0.348640 O\n0.046382 0.762515 0.481039 O\n0.229147 0.930601 0.007301 O\n0.058273 0.631964 0.684934 O\n0.557172 0.635110 0.628451 O\n0.263295 0.485364 0.981227 O\n0.843412 0.528476 0.781695 O\n0.343412 0.471524 0.718305 O\n0.763295 0.514636 0.518773 O\n0.057172 0.364890 0.871549 O\n0.558273 0.368036 0.815066 O\n0.441727 0.631964 0.184934 O\n0.942828 0.635110 0.128451 O\n0.236705 0.485364 0.481227 O\n0.656588 0.528476 0.281695 O\n0.156588 0.471524 0.218305 O\n0.736705 0.514636 0.018773 O\n0.442828 0.364890 0.371549 O\n0.941727 0.368036 0.315066 O\n0.770853 0.069399 0.992699 O\n0.953618 0.237485 0.518961 O\n0.491940 0.180759 0.651360 O\n0.804991 0.166211 0.678757 O\n0.729147 0.069399 0.492699 O\n0.546382 0.237485 0.018961 O\n0.008060 0.180759 0.151360 O\n0.695009 0.166211 0.178757 O\n",
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"density_atomic": 0.08228101821299025,
"volume": 704.9013400619677,
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"formula_full": "Ba4 Ca2 P8 H12 O32",
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"energy": -402.6750195,
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"updated_at": "2021-11-28T01:34:43.465000Z",
"spacegroup": 14
},
{
"id": "mp-1245724",
"created_at": "2022-09-04T14:47:05.727477Z",
"structure_string": "Ba4 Ca2 N4\n1.0\n3.671970 0.000000 0.000000\n0.000000 6.027145 0.000000\n0.000000 0.000000 11.433548\nBa Ca N\n4 2 4\ndirect\n0.228090 0.250000 0.935840 Ba\n0.228090 0.250000 0.564160 Ba\n0.771910 0.750000 0.064160 Ba\n0.771910 0.750000 0.435840 Ba\n0.228927 0.250000 0.250000 Ca\n0.771073 0.750000 0.750000 Ca\n0.709105 0.250000 0.403186 N\n0.709105 0.250000 0.096814 N\n0.290895 0.750000 0.596814 N\n0.290895 0.750000 0.903186 N\n",
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"N"
],
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"density": 4.4984090525006275,
"density_atomic": 0.039519206559123415,
"volume": 253.0415175476593,
"volume_molar": 15.238516367960145,
"formula_full": "Ba4 Ca2 N4",
"formula_reduced": "Ba2CaN2",
"formula_anonymous": "AB2C2",
"energy": -50.30390349,
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"spacegroup": 59
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{
"id": "mp-1045850",
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"structure_string": "Ba4 Ca2 Mn4 Cu2 F28\n1.0\n2.740809 6.927257 0.000000\n-2.740809 6.927257 0.000000\n0.000000 0.918875 15.075426\nBa Ca Mn Cu F\n4 2 4 2 28\ndirect\n0.743007 0.881076 0.625317 Ba\n0.881076 0.743007 0.125317 Ba\n0.256993 0.118924 0.374683 Ba\n0.118924 0.256993 0.874683 Ba\n0.419138 0.580862 0.750000 Ca\n0.580862 0.419138 0.250000 Ca\n0.854356 0.899861 0.876518 Mn\n0.145644 0.100139 0.123482 Mn\n0.899861 0.854356 0.376518 Mn\n0.100139 0.145644 0.623482 Mn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.934939 0.074549 0.344327 F\n0.600831 0.117259 0.453049 F\n0.399169 0.882741 0.546951 F\n0.156959 0.349082 0.596427 F\n0.509121 0.383400 0.618029 F\n0.616600 0.490879 0.881971 F\n0.117259 0.600831 0.953049 F\n0.925451 0.065061 0.155673 F\n0.056520 0.621509 0.772393 F\n0.843041 0.650918 0.403573 F\n0.593542 0.165398 0.791833 F\n0.650918 0.843041 0.903573 F\n0.165398 0.593542 0.291833 F\n0.406458 0.834602 0.208167 F\n0.383400 0.509121 0.118029 F\n0.943480 0.378491 0.227607 F\n0.304377 0.865917 0.011061 F\n0.065061 0.925451 0.655673 F\n0.695623 0.134083 0.988939 F\n0.865917 0.304377 0.511061 F\n0.882741 0.399169 0.046951 F\n0.834602 0.406458 0.708167 F\n0.621509 0.056520 0.272393 F\n0.134083 0.695623 0.488939 F\n0.490879 0.616600 0.381971 F\n0.074549 0.934939 0.844327 F\n0.378491 0.943480 0.727607 F\n0.349082 0.156959 0.096427 F\n",
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"formula_full": "Ba4 Ca2 Mn4 Cu2 F28",
"formula_reduced": "Ba2CaMn2CuF14",
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"energy": -242.20564766,
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{
"id": "mp-1214724",
"created_at": "2022-09-04T14:48:08.820331Z",
"structure_string": "Ba4 Ca2 Mn2 V4 F28\n1.0\n2.737745 6.999697 0.000000\n-2.737745 6.999697 0.000000\n0.000000 0.415015 15.289968\nBa Ca Mn V F\n4 2 2 4 28\ndirect\n0.645311 0.733761 0.877294 Ba\n0.354689 0.266239 0.122706 Ba\n0.266239 0.354689 0.622706 Ba\n0.733761 0.645311 0.377294 Ba\n0.951539 0.048461 0.750000 Ca\n0.048461 0.951539 0.250000 Ca\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.622817 0.618774 0.623515 V\n0.377183 0.381226 0.376485 V\n0.381226 0.377183 0.876485 V\n0.618774 0.622817 0.123515 V\n0.406215 0.764388 0.516071 F\n0.593785 0.235612 0.483929 F\n0.235612 0.593785 0.983929 F\n0.764388 0.406215 0.016071 F\n0.692375 0.812817 0.589964 F\n0.307625 0.187183 0.410036 F\n0.187183 0.307625 0.910036 F\n0.812817 0.692375 0.089964 F\n0.668042 0.071502 0.953080 F\n0.331958 0.928498 0.046920 F\n0.928498 0.331958 0.546920 F\n0.071502 0.668042 0.453080 F\n0.550382 0.124113 0.776999 F\n0.449618 0.875887 0.223001 F\n0.875887 0.449618 0.723001 F\n0.124113 0.550382 0.276999 F\n0.849088 0.036928 0.122588 F\n0.150912 0.963072 0.877412 F\n0.963072 0.150912 0.377412 F\n0.036928 0.849088 0.622588 F\n0.342779 0.905304 0.702759 F\n0.657221 0.094696 0.297241 F\n0.094696 0.657221 0.797241 F\n0.905304 0.342779 0.202759 F\n0.593390 0.388390 0.656378 F\n0.406610 0.611610 0.343622 F\n0.611610 0.406610 0.843622 F\n0.388390 0.593390 0.156378 F\n",
"nsites": 40,
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"formula_full": "Ba4 Ca2 Mn2 V4 F28",
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{
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}