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{
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{
"id": "mp-1199629",
"created_at": "2022-09-04T14:40:56.998496Z",
"structure_string": "Ba4 Cd2 P8 H12 O32\n1.0\n10.429230 0.000000 0.000000\n0.000000 5.508315 0.000000\n0.000000 2.195751 12.172595\nBa Cd P H O\n4 2 8 12 32\ndirect\n0.347016 0.859074 0.819660 Ba\n0.847016 0.140926 0.680340 Ba\n0.652984 0.140926 0.180340 Ba\n0.152984 0.859074 0.319660 Ba\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.304537 0.236121 0.054085 P\n0.804537 0.763879 0.445915 P\n0.695463 0.763879 0.945915 P\n0.195463 0.236121 0.554085 P\n0.008405 0.587860 0.801716 P\n0.508405 0.412140 0.698284 P\n0.991595 0.412140 0.198284 P\n0.491595 0.587860 0.301716 P\n0.465977 0.289622 0.937801 H\n0.965977 0.710378 0.562199 H\n0.534023 0.710378 0.062199 H\n0.034023 0.289622 0.437801 H\n0.185094 0.563581 0.058015 H\n0.685094 0.436419 0.441985 H\n0.814906 0.436419 0.941985 H\n0.314906 0.563581 0.558015 H\n0.174861 0.381441 0.746806 H\n0.674861 0.618559 0.753194 H\n0.825139 0.618559 0.253194 H\n0.325139 0.381441 0.246806 H\n0.452035 0.235961 0.020854 O\n0.952035 0.764039 0.479146 O\n0.547965 0.764039 0.979146 O\n0.047965 0.235961 0.520854 O\n0.265552 0.519637 0.018639 O\n0.765552 0.480363 0.481361 O\n0.734448 0.480363 0.981361 O\n0.234448 0.519637 0.518639 O\n0.300342 0.167438 0.179139 O\n0.800342 0.832562 0.320861 O\n0.699658 0.832562 0.820861 O\n0.199658 0.167438 0.679139 O\n0.228799 0.070848 0.990226 O\n0.728799 0.929152 0.509774 O\n0.771201 0.929152 0.009774 O\n0.271201 0.070848 0.490226 O\n0.156837 0.521084 0.789277 O\n0.656837 0.478916 0.710723 O\n0.843163 0.478916 0.210723 O\n0.343163 0.521084 0.289277 O\n0.940897 0.367948 0.876755 O\n0.440897 0.632052 0.623245 O\n0.059103 0.632052 0.123245 O\n0.559103 0.367948 0.376755 O\n0.945129 0.627418 0.687335 O\n0.445129 0.372582 0.812665 O\n0.054871 0.372582 0.312665 O\n0.554871 0.627418 0.187335 O\n0.008609 0.828761 0.847821 O\n0.508609 0.171239 0.652179 O\n0.991391 0.171239 0.152179 O\n0.491391 0.828761 0.347821 O\n",
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],
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"volume_molar": 7.260676625651214,
"formula_full": "Ba4 Cd2 P8 H12 O32",
"formula_reduced": "Ba2CdP4(H3O8)2",
"formula_anonymous": "AB2C4D6E16",
"energy": -390.84958479,
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"updated_at": "2021-11-28T01:35:22.348000Z",
"spacegroup": 14
},
{
"id": "mp-24043",
"created_at": "2022-09-04T14:40:57.009009Z",
"structure_string": "H24 O12\n1.0\n4.206138 -6.336094 0.000000\n4.206138 6.336094 0.000000\n-5.338504 0.000000 5.416462\nH O\n24 12\ndirect\n0.633049 0.801348 0.258991 H\n0.258991 0.633049 0.801348 H\n0.801348 0.258991 0.633049 H\n0.366951 0.198652 0.741009 H\n0.741009 0.366951 0.198652 H\n0.198652 0.741009 0.366951 H\n0.598020 0.587784 0.273701 H\n0.273701 0.598020 0.587784 H\n0.587784 0.273701 0.598020 H\n0.401980 0.412216 0.726299 H\n0.726299 0.401980 0.412216 H\n0.412216 0.726299 0.401980 H\n0.046233 0.141730 0.795983 H\n0.141730 0.795983 0.046233 H\n0.795983 0.046233 0.141730 H\n0.953767 0.858270 0.204017 H\n0.858270 0.204017 0.953767 H\n0.204017 0.953767 0.858270 H\n0.202591 0.426662 0.992481 H\n0.426662 0.992481 0.202591 H\n0.992481 0.202591 0.426662 H\n0.797409 0.573338 0.007519 H\n0.573338 0.007519 0.797409 H\n0.007519 0.797409 0.573338 H\n0.668010 0.250988 0.522946 O\n0.522946 0.668010 0.250988 O\n0.250988 0.522946 0.668010 O\n0.331990 0.749012 0.477054 O\n0.477054 0.331990 0.749012 O\n0.749012 0.477054 0.331990 O\n0.140645 0.971526 0.728848 O\n0.728848 0.140645 0.971526 O\n0.971526 0.728848 0.140645 O\n0.859355 0.028474 0.271152 O\n0.271152 0.859355 0.028474 O\n0.028474 0.271152 0.859355 O\n",
"nsites": 36,
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"elements": [
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],
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"formula_full": "H24 O12",
"formula_reduced": "H2O",
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"energy": -186.04684439,
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"spacegroup": 148
},
{
"id": "mp-1519076",
"created_at": "2022-09-04T14:40:57.138561Z",
"structure_string": "Sr1 Pr1 Zr1 Mn1 O6\n1.0\n0.000000 -4.063651 -4.063651\n4.063651 0.000000 -4.063651\n4.063651 -4.063651 0.000000\nSr Pr Zr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Mn\n0.754518 0.245482 0.245482 O\n0.245482 0.754518 0.754518 O\n0.754518 0.245482 0.754518 O\n0.245482 0.754518 0.245482 O\n0.754518 0.754518 0.245482 O\n0.245482 0.245482 0.754518 O\n",
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"elements": [
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"Zr",
"Mn",
"O"
],
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"density": 5.823730425871421,
"density_atomic": 0.07451106960151935,
"volume": 134.20824655288658,
"volume_molar": 8.082209518942678,
"formula_full": "Sr1 Pr1 Zr1 Mn1 O6",
"formula_reduced": "SrPrZrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -85.01111136,
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"updated_at": "2021-11-28T01:35:01.287000Z",
"spacegroup": 216
},
{
"id": "mp-1210023",
"created_at": "2022-09-04T14:40:57.013044Z",
"structure_string": "Np6 H2 F24\n1.0\n5.885445 6.036410 0.000000\n-5.885445 6.036410 0.000000\n0.000000 5.424645 6.652099\nNp H F\n6 2 24\ndirect\n0.059086 0.059086 0.252296 Np\n0.599913 0.251000 0.795558 Np\n0.104845 0.478828 0.405192 Np\n0.478828 0.104845 0.405192 Np\n0.251000 0.599913 0.795558 Np\n0.682609 0.682609 0.925198 Np\n0.993227 0.993227 0.999628 H\n0.715635 0.715635 0.132324 H\n0.250655 0.011180 0.368942 F\n0.655893 0.956460 0.877715 F\n0.273105 0.273105 0.471657 F\n0.058473 0.769142 0.308850 F\n0.011180 0.250655 0.368942 F\n0.399641 0.625852 0.180384 F\n0.069112 0.313301 0.989465 F\n0.956460 0.655893 0.877715 F\n0.166005 0.557756 0.591146 F\n0.879973 0.879973 0.585495 F\n0.448926 0.448926 0.658158 F\n0.504173 0.717909 0.789044 F\n0.625852 0.399641 0.180384 F\n0.769142 0.058473 0.308850 F\n0.906127 0.256640 0.717723 F\n0.557756 0.166005 0.591146 F\n0.463055 0.803568 0.473577 F\n0.354723 0.354723 0.014565 F\n0.803568 0.463055 0.473577 F\n0.592995 0.133526 0.092707 F\n0.717909 0.504173 0.789044 F\n0.256640 0.906127 0.717723 F\n0.133526 0.592995 0.092707 F\n0.313301 0.069112 0.989465 F\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "F-H-Np",
"density": 6.604729370612114,
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"volume": 472.6576975716871,
"volume_molar": 8.895034956481906,
"formula_full": "Np6 H2 F24",
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"updated_at": "2021-11-28T01:35:00.912000Z",
"spacegroup": 8
},
{
"id": "mp-865400",
"created_at": "2022-09-04T14:40:57.017362Z",
"structure_string": "Th2 Pt6\n1.0\n2.966689 -5.138457 0.000000\n2.966689 5.138457 0.000000\n0.000000 0.000000 5.019243\nTh Pt\n2 6\ndirect\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n0.160231 0.320463 0.250000 Pt\n0.679537 0.839769 0.250000 Pt\n0.160231 0.839769 0.250000 Pt\n0.839769 0.679537 0.750000 Pt\n0.320463 0.160231 0.750000 Pt\n0.839769 0.160231 0.750000 Pt\n",
"nsites": 8,
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"elements": [
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],
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"density": 17.737088974285186,
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"volume": 153.0287270184426,
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"formula_full": "Th2 Pt6",
"formula_reduced": "ThPt3",
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"energy": -59.91290764,
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"total_magnetization": 2.44e-05,
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"updated_at": "2021-11-28T01:34:59.025000Z",
"spacegroup": 194
},
{
"id": "mp-1197893",
"created_at": "2022-09-04T14:40:57.026145Z",
"structure_string": "Ga8 P8 N8 O32 F12\n1.0\n7.719924 0.000000 0.000000\n0.000000 10.045391 0.000000\n0.000000 0.000000 12.532155\nGa P N O F\n8 8 8 32 12\ndirect\n0.507615 0.164481 0.380461 Ga\n0.492385 0.664481 0.619539 Ga\n0.007615 0.664481 0.119539 Ga\n0.992385 0.164481 0.880461 Ga\n0.216910 0.382588 0.242330 Ga\n0.783090 0.882588 0.757670 Ga\n0.716910 0.882588 0.257670 Ga\n0.283090 0.382588 0.742330 Ga\n0.415501 0.667511 0.187341 P\n0.584499 0.167511 0.812659 P\n0.915501 0.167511 0.312659 P\n0.084499 0.667511 0.687341 P\n0.327598 0.419970 0.486151 P\n0.672402 0.919970 0.513849 P\n0.827598 0.919970 0.013849 P\n0.172402 0.419970 0.986151 P\n0.736166 0.514853 0.372316 N\n0.263834 0.014853 0.627684 N\n0.236166 0.014853 0.127684 N\n0.763834 0.514853 0.872316 N\n0.345708 0.800275 0.912082 N\n0.654292 0.300275 0.087918 N\n0.845708 0.300275 0.587918 N\n0.154292 0.800275 0.412082 N\n0.401935 0.523461 0.229564 O\n0.598065 0.023461 0.770436 O\n0.901935 0.023461 0.270436 O\n0.098065 0.523461 0.729564 O\n0.538160 0.744886 0.258659 O\n0.461840 0.244886 0.741341 O\n0.038160 0.244886 0.241341 O\n0.961840 0.744886 0.758659 O\n0.493718 0.334860 0.466183 O\n0.506282 0.834860 0.533817 O\n0.993718 0.834860 0.033817 O\n0.006282 0.334860 0.966183 O\n0.483346 0.657417 0.068462 O\n0.516654 0.157417 0.931538 O\n0.983346 0.157417 0.431538 O\n0.016654 0.657417 0.568462 O\n0.373012 0.567352 0.505372 O\n0.626988 0.067352 0.494628 O\n0.873012 0.067352 0.994628 O\n0.126988 0.567352 0.005372 O\n0.237306 0.735406 0.174058 O\n0.762694 0.235406 0.825942 O\n0.737306 0.235406 0.325942 O\n0.262694 0.735406 0.674058 O\n0.197428 0.411590 0.394006 O\n0.802572 0.911590 0.605994 O\n0.697428 0.911590 0.105994 O\n0.302572 0.411590 0.894006 O\n0.253775 0.356126 0.087083 O\n0.746225 0.856126 0.912917 O\n0.753775 0.856126 0.412917 O\n0.246225 0.356126 0.587083 O\n0.400933 0.254604 0.260033 F\n0.599067 0.754604 0.739967 F\n0.900933 0.754604 0.239967 F\n0.099067 0.254604 0.760033 F\n0.039410 0.514080 0.217674 F\n0.960590 0.014080 0.782326 F\n0.539410 0.014080 0.282326 F\n0.460590 0.514080 0.717674 F\n0.296139 0.099140 0.426820 F\n0.703861 0.599140 0.573180 F\n0.796139 0.599140 0.073180 F\n0.203861 0.099140 0.926820 F\n",
"nsites": 68,
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"elements": [
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"N",
"O",
"F"
],
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"density": 2.832177139468334,
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"volume": 971.864297537335,
"volume_molar": 8.606917057924047,
"formula_full": "Ga8 P8 N8 O32 F12",
"formula_reduced": "Ga2P2N2O8F3",
"formula_anonymous": "A2B2C2D3E8",
"energy": -407.82909916,
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"updated_at": "2021-11-28T01:34:57.714000Z",
"spacegroup": 33
},
{
"id": "mp-1041184",
"created_at": "2022-09-04T14:40:57.029318Z",
"structure_string": "Be12 Cu8 Si12 O48\n1.0\n7.558855 -0.002289 0.002637\n-0.002460 8.012321 -0.002640\n0.004756 -0.003016 13.777217\nBe Cu Si O\n12 8 12 48\ndirect\n0.847914 0.922645 0.766710 Be\n0.650954 0.931208 0.402638 Be\n0.150878 0.568808 0.097669 Be\n0.348369 0.069177 0.597528 Be\n0.849061 0.430787 0.902613 Be\n0.146542 0.614016 0.416413 Be\n0.647359 0.885876 0.083215 Be\n0.853130 0.386101 0.583561 Be\n0.352655 0.114692 0.916558 Be\n0.651608 0.423584 0.266878 Be\n0.152097 0.076765 0.233068 Be\n0.348350 0.576684 0.733192 Be\n0.457602 0.241808 0.091770 Cu\n0.043418 0.742689 0.591297 Cu\n0.541513 0.758923 0.908225 Cu\n0.956762 0.257666 0.408558 Cu\n0.560473 0.247559 0.428197 Cu\n0.060800 0.252361 0.071626 Cu\n0.439339 0.752701 0.572059 Cu\n0.939031 0.746834 0.927991 Cu\n0.224733 0.924993 0.768281 Si\n0.724918 0.575406 0.731510 Si\n0.775386 0.075583 0.231464 Si\n0.275318 0.424528 0.268662 Si\n0.736357 0.112865 0.923784 Si\n0.235720 0.386527 0.576117 Si\n0.263421 0.886680 0.076068 Si\n0.763792 0.613739 0.424041 Si\n0.234548 0.446705 0.902259 Si\n0.734045 0.053051 0.598142 Si\n0.766346 0.552974 0.097658 Si\n0.266093 0.946724 0.401872 Si\n0.117722 0.746809 0.041239 O\n0.034443 0.901743 0.824738 O\n0.534577 0.597593 0.675145 O\n0.965836 0.097829 0.175167 O\n0.465604 0.402740 0.324968 O\n0.540590 0.181591 0.960495 O\n0.040093 0.317760 0.539700 O\n0.459235 0.817220 0.039579 O\n0.959526 0.682382 0.460247 O\n0.035659 0.528508 0.884361 O\n0.534812 0.971894 0.615438 O\n0.964846 0.471142 0.115924 O\n0.123389 0.075910 0.351560 O\n0.622795 0.424610 0.148288 O\n0.876327 0.923739 0.648212 O\n0.377355 0.575834 0.851950 O\n0.618351 0.753389 0.459332 O\n0.465005 0.028367 0.384464 O\n0.380997 0.246929 0.540734 O\n0.881653 0.252784 0.959008 O\n0.755477 0.072507 0.476673 O\n0.620717 0.058650 0.147389 O\n0.879313 0.558924 0.647122 O\n0.379107 0.941520 0.852535 O\n0.733075 0.424144 0.808167 O\n0.233231 0.075979 0.691849 O\n0.267238 0.575745 0.191928 O\n0.767697 0.924526 0.308405 O\n0.739610 0.071806 0.809481 O\n0.239162 0.428214 0.690192 O\n0.260539 0.927715 0.190244 O\n0.760788 0.572218 0.309855 O\n0.249918 0.257743 0.864472 O\n0.747166 0.243553 0.635147 O\n0.751352 0.742761 0.135383 O\n0.252462 0.756350 0.364669 O\n0.740252 0.746900 0.802021 O\n0.241204 0.752796 0.697970 O\n0.260333 0.252772 0.198182 O\n0.759342 0.247363 0.301904 O\n0.761333 0.925143 0.977734 O\n0.260964 0.574830 0.522302 O\n0.237889 0.074280 0.021981 O\n0.738293 0.425576 0.477830 O\n0.745924 0.572133 0.976405 O\n0.244613 0.927481 0.523243 O\n0.254937 0.428103 0.023738 O\n0.120717 0.440831 0.353002 O\n",
"nsites": 80,
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"elements": [
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"O"
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"chemical_system": "Be-Cu-O-Si",
"density": 3.425967721447647,
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"volume": 834.4027554120426,
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