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{
"id": "mp-1046509",
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"structure_string": "Mn10 Te6 O36\n1.0\n4.330597 7.223101 0.000000\n-4.330597 7.223101 0.000000\n0.000000 1.295180 10.343743\nMn Te O\n10 6 36\ndirect\n0.000262 0.683249 0.771160 Mn\n0.683249 0.000262 0.271160 Mn\n0.479747 0.831069 0.463060 Mn\n0.831069 0.479747 0.963060 Mn\n0.168931 0.520253 0.036940 Mn\n0.831766 0.168234 0.750000 Mn\n0.168234 0.831766 0.250000 Mn\n0.520253 0.168931 0.536940 Mn\n0.999738 0.316751 0.228840 Mn\n0.316751 0.999738 0.728840 Mn\n0.345761 0.328390 0.790539 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.328390 0.345761 0.290539 Te\n0.654239 0.671610 0.209461 Te\n0.671610 0.654239 0.709461 Te\n0.388166 0.090460 0.858985 O\n0.065980 0.753490 0.938963 O\n0.244941 0.577434 0.190221 O\n0.066582 0.083953 0.325924 O\n0.246510 0.934020 0.561037 O\n0.916047 0.933418 0.174076 O\n0.399221 0.403028 0.437361 O\n0.779605 0.092890 0.920145 O\n0.220395 0.907110 0.079855 O\n0.714677 0.764446 0.359811 O\n0.240301 0.564873 0.702410 O\n0.285323 0.235554 0.640189 O\n0.934020 0.246510 0.061037 O\n0.084305 0.452316 0.882876 O\n0.435127 0.759699 0.797590 O\n0.600779 0.596972 0.562639 O\n0.759699 0.435127 0.297590 O\n0.547684 0.915695 0.617124 O\n0.422566 0.755059 0.309779 O\n0.564873 0.240301 0.202410 O\n0.090460 0.388166 0.358985 O\n0.915695 0.547684 0.117124 O\n0.907110 0.220395 0.579855 O\n0.403028 0.399221 0.937361 O\n0.755059 0.422566 0.809779 O\n0.083953 0.066582 0.825924 O\n0.764446 0.714677 0.859811 O\n0.596972 0.600779 0.062639 O\n0.753490 0.065980 0.438963 O\n0.452316 0.084305 0.382876 O\n0.611834 0.909540 0.141015 O\n0.933418 0.916047 0.674076 O\n0.092890 0.779605 0.420145 O\n0.235554 0.285323 0.140189 O\n0.577434 0.244941 0.690221 O\n0.909540 0.611834 0.641015 O\n",
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"formula_full": "Mn10 Te6 O36",
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"updated_at": "2021-11-28T01:35:13.784000Z",
"spacegroup": 15
},
{
"id": "mp-23070",
"created_at": "2022-09-04T14:41:10.372010Z",
"structure_string": "Ba2 Br2 F2\n1.0\n4.577164 0.000000 0.000000\n0.000000 4.577164 0.000000\n0.000000 0.000000 7.568592\nBa Br F\n2 2 2\ndirect\n0.000000 0.500000 0.807432 Ba\n0.500000 0.000000 0.192568 Ba\n0.500000 0.000000 0.649149 Br\n0.000000 0.500000 0.350851 Br\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 6,
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"elements": [
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"density": 4.947718750989773,
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"formula_full": "Ba2 Br2 F2",
"formula_reduced": "BaBrF",
"formula_anonymous": "ABC",
"energy": -31.47734215,
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"updated_at": "2021-11-28T01:35:09.508000Z",
"spacegroup": 129
},
{
"id": "mp-19487",
"created_at": "2022-09-04T14:41:07.965703Z",
"structure_string": "Ba8 Mn4 P8 O32\n1.0\n5.413175 0.000000 -0.029113\n0.000000 9.117160 0.000000\n-0.014585 0.000000 16.444727\nBa Mn P O\n8 4 8 32\ndirect\n0.239821 0.657393 0.770425 Ba\n0.260179 0.157394 0.729575 Ba\n0.760178 0.342607 0.229575 Ba\n0.739822 0.842606 0.270425 Ba\n0.796295 0.202128 0.479471 Ba\n0.703705 0.702129 0.020529 Ba\n0.203706 0.797871 0.520529 Ba\n0.296294 0.297871 0.979471 Ba\n0.768301 0.017873 0.864367 Mn\n0.731698 0.517873 0.635633 Mn\n0.268303 0.482127 0.364368 Mn\n0.231698 0.982127 0.135633 Mn\n0.741451 0.895924 0.663027 P\n0.758549 0.395924 0.836973 P\n0.258550 0.104077 0.336973 P\n0.241450 0.604076 0.163027 P\n0.239728 0.904608 0.922086 P\n0.739729 0.595392 0.422086 P\n0.760271 0.095392 0.077914 P\n0.260272 0.404608 0.577914 P\n0.837536 0.989461 0.736498 O\n0.662464 0.489460 0.763502 O\n0.162464 0.010539 0.263501 O\n0.337537 0.510539 0.236498 O\n0.453530 0.887615 0.665773 O\n0.046470 0.387614 0.834227 O\n0.546469 0.112386 0.334226 O\n0.953531 0.612386 0.165774 O\n0.858492 0.739056 0.669632 O\n0.641509 0.239056 0.830368 O\n0.141509 0.260944 0.330368 O\n0.358492 0.760945 0.169632 O\n0.828832 0.967623 0.582311 O\n0.671170 0.467622 0.917689 O\n0.171169 0.032378 0.417689 O\n0.328831 0.532377 0.082311 O\n0.476861 0.851677 0.876504 O\n0.023137 0.351678 0.623496 O\n0.523138 0.148323 0.123496 O\n0.976862 0.648322 0.376504 O\n0.790379 0.598043 0.514041 O\n0.709621 0.098044 0.985959 O\n0.209622 0.401956 0.485959 O\n0.290378 0.901956 0.014041 O\n0.520829 0.698588 0.399300 O\n0.979170 0.198588 0.100700 O\n0.168782 0.060001 0.888962 O\n0.020829 0.801412 0.899299 O\n0.668783 0.439999 0.388962 O\n0.831217 0.939999 0.111038 O\n0.331218 0.560001 0.611038 O\n0.479170 0.301412 0.600701 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Ba-Mn-O-P",
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"density_atomic": 0.06407182629139799,
"volume": 811.5891650021736,
"volume_molar": 9.399046521026836,
"formula_full": "Ba8 Mn4 P8 O32",
"formula_reduced": "Ba2Mn(PO4)2",
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"energy": -413.03753064,
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"spacegroup": 14
},
{
"id": "mp-6764",
"created_at": "2022-09-04T14:41:00.263304Z",
"structure_string": "Ba4 Si8 N8 O8\n1.0\n4.880070 0.000000 0.000000\n0.000000 5.403551 0.000000\n0.000000 0.000000 14.561273\nBa Si N O\n4 8 8 8\ndirect\n0.750000 0.753702 0.000000 Ba\n0.250000 0.746298 0.500000 Ba\n0.250000 0.246298 0.000000 Ba\n0.750000 0.253702 0.500000 Ba\n0.300523 0.660187 0.799681 Si\n0.300523 0.160187 0.700319 Si\n0.800523 0.339813 0.799681 Si\n0.199477 0.160187 0.299681 Si\n0.699477 0.339813 0.200319 Si\n0.699477 0.839813 0.299681 Si\n0.199477 0.660187 0.200319 Si\n0.800523 0.839813 0.700319 Si\n0.153626 0.368938 0.777963 N\n0.153626 0.868938 0.722037 N\n0.653626 0.131062 0.722037 N\n0.346374 0.368938 0.222037 N\n0.846374 0.131062 0.277963 N\n0.846374 0.631062 0.222037 N\n0.346374 0.868938 0.277963 N\n0.653626 0.631062 0.777963 N\n0.248587 0.733520 0.906845 O\n0.748587 0.766480 0.593155 O\n0.251413 0.733520 0.093155 O\n0.751413 0.766480 0.406845 O\n0.751413 0.266480 0.093155 O\n0.251413 0.233520 0.406845 O\n0.248587 0.233520 0.593155 O\n0.748587 0.266480 0.906845 O\n",
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"elements": [
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],
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"density": 4.3853057260095945,
"density_atomic": 0.0729211284467177,
"volume": 383.97650442915386,
"volume_molar": 8.258430565018314,
"formula_full": "Ba4 Si8 N8 O8",
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"updated_at": "2021-11-28T01:35:20.429000Z",
"spacegroup": 60
},
{
"id": "mp-1037825",
"created_at": "2022-09-04T14:41:03.247054Z",
"structure_string": "Mg30 Mn1 Cd1 O32\n1.0\n8.578485 0.000000 0.000000\n0.000000 8.578485 0.000000\n0.000000 0.000000 8.578445\nMg Mn Cd O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248750 0.248750 0.000000 Mg\n0.751250 0.248750 0.000000 Mg\n0.248750 0.751250 0.000000 Mg\n0.751250 0.751250 0.000000 Mg\n0.250004 0.250004 0.500000 Mg\n0.749996 0.250004 0.500000 Mg\n0.250004 0.749996 0.500000 Mg\n0.749996 0.749996 0.500000 Mg\n0.250949 0.000000 0.250861 Mg\n0.749051 0.000000 0.250861 Mg\n0.247789 0.500000 0.252118 Mg\n0.752211 0.500000 0.252118 Mg\n0.250949 0.000000 0.749139 Mg\n0.749051 0.000000 0.749139 Mg\n0.247789 0.500000 0.747882 Mg\n0.752211 0.500000 0.747882 Mg\n0.000000 0.250949 0.250861 Mg\n0.500000 0.247789 0.252118 Mg\n0.000000 0.749051 0.250861 Mg\n0.500000 0.752211 0.252118 Mg\n0.000000 0.250949 0.749139 Mg\n0.500000 0.247789 0.747882 Mg\n0.000000 0.749051 0.749139 Mg\n0.500000 0.752211 0.747882 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.256682 O\n0.500000 0.000000 0.252617 O\n0.000000 0.500000 0.252617 O\n0.500000 0.500000 0.264058 O\n0.000000 0.000000 0.743318 O\n0.500000 0.000000 0.747383 O\n0.000000 0.500000 0.747383 O\n0.500000 0.500000 0.735942 O\n0.250203 0.250203 0.249307 O\n0.749797 0.250203 0.249307 O\n0.250203 0.749797 0.249307 O\n0.749797 0.749797 0.249307 O\n0.250203 0.250203 0.750693 O\n0.749797 0.250203 0.750693 O\n0.250203 0.749797 0.750693 O\n0.749797 0.749797 0.750693 O\n0.254585 0.000000 0.000000 O\n0.745415 0.000000 0.000000 O\n0.236752 0.500000 0.000000 O\n0.763248 0.500000 0.000000 O\n0.250504 0.000000 0.500000 O\n0.749496 0.000000 0.500000 O\n0.248201 0.500000 0.500000 O\n0.751799 0.500000 0.500000 O\n0.000000 0.254585 0.000000 O\n0.500000 0.236752 0.000000 O\n0.000000 0.745415 0.000000 O\n0.500000 0.763248 0.000000 O\n0.000000 0.250504 0.500000 O\n0.500000 0.248201 0.500000 O\n0.000000 0.749496 0.500000 O\n0.500000 0.751799 0.500000 O\n",
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"formula_full": "Mg30 Mn1 Cd1 O32",
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"spacegroup": 123
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{
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"created_at": "2022-09-04T14:41:03.262034Z",
"structure_string": "Mg14 Cr1 Sn1 O16\n1.0\n8.769725 0.000000 0.000000\n0.000000 8.661071 0.000000\n0.000000 0.000000 4.362154\nMg Cr Sn O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.258036 0.500000 Mg\n0.000000 0.741964 0.500000 Mg\n0.500000 0.251463 0.500000 Mg\n0.500000 0.748537 0.500000 Mg\n0.260177 0.000000 0.500000 Mg\n0.254565 0.500000 0.500000 Mg\n0.739823 0.000000 0.500000 Mg\n0.745435 0.500000 0.500000 Mg\n0.257488 0.254771 0.000000 Mg\n0.257488 0.745229 0.000000 Mg\n0.742512 0.254771 0.000000 Mg\n0.742512 0.745229 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.000000 0.000000 0.000000 Sn\n0.271916 0.000000 0.000000 O\n0.266344 0.500000 0.000000 O\n0.728084 0.000000 0.000000 O\n0.733656 0.500000 0.000000 O\n0.249418 0.250134 0.500000 O\n0.249418 0.749866 0.500000 O\n0.750582 0.250134 0.500000 O\n0.750582 0.749866 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.268008 0.000000 O\n0.000000 0.731992 0.000000 O\n0.500000 0.251537 0.000000 O\n0.500000 0.748463 0.000000 O\n",
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"volume": 331.3283269412967,
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"formula_full": "Mg14 Cr1 Sn1 O16",
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{
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"structure_string": "Cs2 Er4 Ag6 Te10\n1.0\n2.338970 -8.197007 0.000000\n2.338970 8.197007 0.000000\n0.000000 0.000000 18.600269\nCs Er Ag Te\n2 4 6 10\ndirect\n0.557479 0.442521 0.250000 Cs\n0.442521 0.557479 0.750000 Cs\n0.693608 0.306392 0.905266 Er\n0.306392 0.693608 0.094734 Er\n0.693608 0.306392 0.594734 Er\n0.306392 0.693608 0.405266 Er\n0.841589 0.158411 0.250000 Ag\n0.158411 0.841589 0.750000 Ag\n0.081039 0.918961 0.462112 Ag\n0.918961 0.081039 0.537888 Ag\n0.081039 0.918961 0.037888 Ag\n0.918961 0.081039 0.962112 Ag\n0.069301 0.930699 0.883205 Te\n0.930699 0.069301 0.116795 Te\n0.069301 0.930699 0.616795 Te\n0.930699 0.069301 0.383205 Te\n0.681531 0.318469 0.431229 Te\n0.318469 0.681531 0.568771 Te\n0.681531 0.318469 0.068771 Te\n0.318469 0.681531 0.931229 Te\n0.245089 0.754911 0.250000 Te\n0.754911 0.245089 0.750000 Te\n",
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{
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"structure_string": "Nd4 Sn4 O14\n1.0\n0.000000 5.357755 5.357755\n5.357755 0.000000 5.357755\n5.357755 5.357755 0.000000\nNd Sn O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Nd\n0.625000 0.125000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.625000 0.125000 Nd\n0.625000 0.625000 0.625000 Sn\n0.125000 0.625000 0.625000 Sn\n0.625000 0.625000 0.125000 Sn\n0.625000 0.125000 0.625000 Sn\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.290807 0.290807 0.709193 O\n0.540807 0.540807 0.959193 O\n0.709193 0.290807 0.709193 O\n0.709193 0.290807 0.290807 O\n0.290807 0.709193 0.709193 O\n0.290807 0.709193 0.290807 O\n0.709193 0.709193 0.290807 O\n0.959193 0.540807 0.540807 O\n0.540807 0.959193 0.959193 O\n0.959193 0.959193 0.540807 O\n0.959193 0.540807 0.959193 O\n0.540807 0.959193 0.540807 O\n",
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