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{
"id": "mp-1186748",
"created_at": "2022-09-04T14:39:29.087699Z",
"structure_string": "Pm1 Mg149\n1.0\n13.839319 -7.990140 0.000000\n-0.000013 15.980255 0.000000\n0.000000 0.000000 15.615370\nPm Mg\n1 149\ndirect\n0.000001 0.000002 -0.000000 Pm\n0.600061 0.200121 -0.000000 Mg\n0.401374 0.200687 -0.000000 Mg\n0.799312 0.200687 -0.000000 Mg\n0.003324 0.205947 -0.000000 Mg\n0.202623 0.205947 -0.000000 Mg\n0.600062 0.399939 -0.000000 Mg\n0.799877 0.399939 -0.000000 Mg\n0.000178 0.400349 -0.000000 Mg\n0.400171 0.400350 -0.000000 Mg\n0.201757 0.403515 -0.000000 Mg\n0.799314 0.598627 -0.000000 Mg\n0.000177 0.599828 -0.000000 Mg\n0.599652 0.599829 -0.000000 Mg\n0.200602 0.600300 -0.000000 Mg\n0.399699 0.600300 -0.000000 Mg\n0.794052 0.797375 -0.000000 Mg\n0.003324 0.797375 -0.000000 Mg\n0.596487 0.798244 -0.000000 Mg\n0.201756 0.798244 -0.000000 Mg\n0.399700 0.799399 -0.000000 Mg\n0.794053 0.996676 -0.000000 Mg\n0.202624 0.996676 -0.000000 Mg\n0.400171 0.999821 -0.000000 Mg\n0.599650 0.999821 -0.000000 Mg\n0.263242 0.131621 0.164416 Mg\n0.868379 0.131622 0.164416 Mg\n0.868379 0.736758 0.164415 Mg\n0.666667 0.333333 0.166154 Mg\n0.465463 0.132895 0.166504 Mg\n0.667432 0.132895 0.166504 Mg\n0.465463 0.332568 0.166503 Mg\n0.867105 0.332568 0.166503 Mg\n0.867104 0.534536 0.166504 Mg\n0.667432 0.534536 0.166504 Mg\n0.066700 0.533350 0.167337 Mg\n0.466649 0.533350 0.167337 Mg\n0.466650 0.933301 0.167337 Mg\n0.267190 0.534379 0.167412 Mg\n0.465620 0.732809 0.167412 Mg\n0.267189 0.732809 0.167412 Mg\n0.068094 0.335981 0.167815 Mg\n0.267888 0.335981 0.167815 Mg\n0.664018 0.732113 0.167815 Mg\n0.068094 0.732113 0.167815 Mg\n0.267889 0.931906 0.167815 Mg\n0.664019 0.931907 0.167815 Mg\n0.068241 0.136482 0.170377 Mg\n0.068240 0.931759 0.170376 Mg\n0.863519 0.931760 0.170376 Mg\n0.399741 0.199871 0.332790 Mg\n0.800130 0.199871 0.332790 Mg\n0.800130 0.600259 0.332789 Mg\n0.600018 0.200036 0.332807 Mg\n0.799965 0.399982 0.332807 Mg\n0.600018 0.399983 0.332807 Mg\n0.799366 0.000066 0.333627 Mg\n0.200700 0.000066 0.333627 Mg\n0.200700 0.200634 0.333626 Mg\n0.999935 0.200634 0.333626 Mg\n0.799366 0.799301 0.333626 Mg\n0.999936 0.799301 0.333626 Mg\n0.400488 0.000187 0.333773 Mg\n0.599700 0.000188 0.333773 Mg\n0.999812 0.400299 0.333773 Mg\n0.400488 0.400300 0.333773 Mg\n0.599701 0.599512 0.333773 Mg\n0.999812 0.599512 0.333773 Mg\n0.400030 0.599971 0.333765 Mg\n0.199940 0.599971 0.333765 Mg\n0.400030 0.800060 0.333766 Mg\n0.200251 0.400504 0.334182 Mg\n0.599496 0.799748 0.334181 Mg\n0.200252 0.799749 0.334181 Mg\n0.000000 0.000000 0.334605 Mg\n0.267132 0.133566 0.500000 Mg\n0.866434 0.133566 0.500000 Mg\n0.066790 0.133578 0.500000 Mg\n0.467087 0.134246 0.500000 Mg\n0.667160 0.134246 0.500000 Mg\n0.467087 0.332840 0.500000 Mg\n0.865754 0.332840 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266806 0.333660 0.500000 Mg\n0.066854 0.333660 0.500000 Mg\n0.865753 0.532912 0.500000 Mg\n0.667159 0.532912 0.500000 Mg\n0.066123 0.533062 0.500000 Mg\n0.466939 0.533062 0.500000 Mg\n0.266775 0.533549 0.500000 Mg\n0.866434 0.732867 0.500000 Mg\n0.066854 0.733194 0.500000 Mg\n0.666340 0.733194 0.500000 Mg\n0.466450 0.733224 0.500000 Mg\n0.266774 0.733225 0.500000 Mg\n0.866423 0.933211 0.500000 Mg\n0.066789 0.933211 0.500000 Mg\n0.266806 0.933146 0.500000 Mg\n0.666340 0.933146 0.500000 Mg\n0.466938 0.933877 0.500000 Mg\n0.000000 0.000000 0.665396 Mg\n0.200251 0.400504 0.665818 Mg\n0.599496 0.799748 0.665819 Mg\n0.200252 0.799749 0.665819 Mg\n0.400030 0.599971 0.666235 Mg\n0.199940 0.599971 0.666235 Mg\n0.400030 0.800060 0.666234 Mg\n0.400488 0.000187 0.666227 Mg\n0.599700 0.000188 0.666227 Mg\n0.999812 0.400299 0.666227 Mg\n0.400488 0.400300 0.666227 Mg\n0.599701 0.599512 0.666227 Mg\n0.999812 0.599512 0.666227 Mg\n0.799366 0.000066 0.666373 Mg\n0.200700 0.000066 0.666373 Mg\n0.200700 0.200634 0.666374 Mg\n0.999935 0.200634 0.666374 Mg\n0.799366 0.799301 0.666374 Mg\n0.999936 0.799301 0.666374 Mg\n0.600018 0.200036 0.667193 Mg\n0.799965 0.399982 0.667193 Mg\n0.600018 0.399983 0.667193 Mg\n0.399741 0.199871 0.667210 Mg\n0.800130 0.199871 0.667210 Mg\n0.800130 0.600259 0.667211 Mg\n0.068241 0.136482 0.829622 Mg\n0.068240 0.931759 0.829623 Mg\n0.863519 0.931760 0.829623 Mg\n0.068094 0.335981 0.832186 Mg\n0.267888 0.335981 0.832186 Mg\n0.664018 0.732113 0.832186 Mg\n0.068094 0.732113 0.832186 Mg\n0.267889 0.931906 0.832186 Mg\n0.664019 0.931907 0.832186 Mg\n0.267190 0.534379 0.832589 Mg\n0.465620 0.732809 0.832589 Mg\n0.267189 0.732809 0.832589 Mg\n0.066700 0.533350 0.832663 Mg\n0.466649 0.533350 0.832663 Mg\n0.466650 0.933301 0.832663 Mg\n0.465463 0.132895 0.833496 Mg\n0.667432 0.132895 0.833496 Mg\n0.465463 0.332568 0.833497 Mg\n0.867105 0.332568 0.833497 Mg\n0.867104 0.534536 0.833496 Mg\n0.667432 0.534536 0.833496 Mg\n0.666667 0.333333 0.833846 Mg\n0.263242 0.131621 0.835584 Mg\n0.868379 0.131622 0.835584 Mg\n0.868379 0.736758 0.835585 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Pm",
"Mg"
],
"chemical_system": "Mg-Pm",
"density": 1.8110491096132746,
"density_atomic": 0.04343509329805489,
"volume": 3453.428751049035,
"volume_molar": 13.864689362298858,
"formula_full": "Pm1 Mg149",
"formula_reduced": "PmMg149",
"formula_anonymous": "AB149",
"energy": -246.87567468,
"energy_per_atom": -1.6458378312,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -246.87567468,
"band_gap": 0.1908999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1883916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.546000Z",
"spacegroup": 187
},
{
"id": "mp-24197",
"created_at": "2022-09-04T14:39:29.104022Z",
"structure_string": "Rb4 Cu2 H24 S4 O28\n1.0\n12.506974 0.000000 0.000000\n0.000000 6.276317 0.000000\n0.000000 2.359334 9.011894\nRb Cu H S O\n4 2 24 4 28\ndirect\n0.350489 0.652943 0.119125 Rb\n0.850489 0.347057 0.380875 Rb\n0.649511 0.347057 0.880875 Rb\n0.149511 0.652943 0.619125 Rb\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.640443 0.692130 0.532670 H\n0.140443 0.307870 0.967330 H\n0.359557 0.307870 0.467330 H\n0.859557 0.692130 0.032670 H\n0.562282 0.676325 0.399694 H\n0.062282 0.323675 0.100306 H\n0.396086 0.078251 0.205144 H\n0.896086 0.921749 0.294856 H\n0.603914 0.921749 0.794856 H\n0.103914 0.078251 0.705144 H\n0.376563 0.917992 0.730822 H\n0.876563 0.082008 0.769178 H\n0.623437 0.082008 0.269178 H\n0.123437 0.917992 0.230822 H\n0.409312 0.684460 0.698200 H\n0.693037 0.991823 0.672401 H\n0.909312 0.315540 0.801800 H\n0.590688 0.315540 0.301800 H\n0.090688 0.684460 0.198200 H\n0.806963 0.991823 0.172401 H\n0.306963 0.008177 0.327599 H\n0.937718 0.676325 0.899694 H\n0.437718 0.323675 0.600306 H\n0.193037 0.008177 0.827599 H\n0.859358 0.727357 0.611631 S\n0.359358 0.272643 0.888369 S\n0.140642 0.272643 0.388369 S\n0.640642 0.727357 0.111631 S\n0.610698 0.159121 0.348917 O\n0.889302 0.159121 0.848917 O\n0.119414 0.973085 0.801820 O\n0.619414 0.026915 0.698180 O\n0.880586 0.026915 0.198180 O\n0.380586 0.973085 0.301820 O\n0.110698 0.840879 0.151083 O\n0.329972 0.053893 0.862119 O\n0.829972 0.946107 0.637881 O\n0.670028 0.946107 0.137881 O\n0.935513 0.714149 0.997919 O\n0.435513 0.285851 0.502081 O\n0.064487 0.285851 0.002081 O\n0.564487 0.714149 0.497919 O\n0.170028 0.053893 0.362119 O\n0.425026 0.400952 0.759757 O\n0.925026 0.599048 0.740243 O\n0.074974 0.400952 0.259757 O\n0.423770 0.242474 0.025845 O\n0.923770 0.757526 0.474155 O\n0.576230 0.757526 0.974155 O\n0.076230 0.242474 0.525845 O\n0.574974 0.599048 0.240243 O\n0.760292 0.598997 0.601249 O\n0.739708 0.598997 0.101249 O\n0.239708 0.401003 0.398751 O\n0.389302 0.840879 0.651083 O\n0.260292 0.401003 0.898751 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-Rb-S",
"density": 2.5102377148082753,
"density_atomic": 0.0876432547200562,
"volume": 707.4132538554844,
"volume_molar": 6.871197080979581,
"formula_full": "Rb4 Cu2 H24 S4 O28",
"formula_reduced": "Rb2CuH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -345.33771789,
"energy_per_atom": -5.569963191774194,
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"energy_uncorrected": -326.10171789,
"band_gap": 0.3077,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.983000Z",
"spacegroup": 14
},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
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"elements": [
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"H",
"C",
"Se",
"O"
],
"chemical_system": "C-Cd-H-O-Se",
"density": 4.9213298979513365,
"density_atomic": 0.07963854356051255,
"volume": 753.4040342464275,
"volume_molar": 7.561841905639744,
"formula_full": "Cd12 H8 C4 Se4 O32",
"formula_reduced": "Cd3H2CSeO8",
"formula_anonymous": "ABC2D3E8",
"energy": -337.33838219,
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"updated_at": "2021-11-28T01:34:33.882000Z",
"spacegroup": 62
},
{
"id": "mp-1203613",
"created_at": "2022-09-04T14:39:29.464892Z",
"structure_string": "Cs12 As4 Se16 O4\n1.0\n10.468106 0.000000 0.000000\n0.000000 10.550015 0.000000\n-10.245415 0.000000 12.117625\nCs As Se O\n12 4 16 4\ndirect\n0.836663 0.825745 0.749659 Cs\n0.836663 0.674255 0.249659 Cs\n0.163337 0.174255 0.250341 Cs\n0.163337 0.325745 0.750341 Cs\n0.259389 0.074732 0.544487 Cs\n0.259389 0.425268 0.044487 Cs\n0.740611 0.925268 0.455513 Cs\n0.740611 0.574732 0.955513 Cs\n0.641691 0.039087 0.957279 Cs\n0.641691 0.460913 0.457279 Cs\n0.358309 0.960913 0.042721 Cs\n0.358309 0.539087 0.542721 Cs\n0.259736 0.784171 0.733884 As\n0.259736 0.715829 0.233884 As\n0.740264 0.215829 0.266116 As\n0.740264 0.284171 0.766116 As\n0.482589 0.807902 0.735308 Se\n0.482589 0.692098 0.235308 Se\n0.517411 0.192098 0.264692 Se\n0.517411 0.307902 0.764692 Se\n0.158635 0.984152 0.732105 Se\n0.158635 0.515848 0.232105 Se\n0.841365 0.015848 0.267895 Se\n0.841365 0.484152 0.767895 Se\n0.051813 0.650595 0.593516 Se\n0.051813 0.849405 0.093516 Se\n0.948187 0.349405 0.406484 Se\n0.948187 0.150595 0.906484 Se\n0.365907 0.675034 0.906542 Se\n0.365907 0.824966 0.406542 Se\n0.634093 0.324966 0.093458 Se\n0.634093 0.175034 0.593458 Se\n0.557480 0.750410 0.012324 O\n0.557480 0.749590 0.512324 O\n0.442520 0.249590 0.987676 O\n0.442520 0.250410 0.487676 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cs",
"As",
"Se",
"O"
],
"chemical_system": "As-Cs-O-Se",
"density": 3.9978245194234545,
"density_atomic": 0.026900713775411013,
"volume": 1338.2544530437822,
"volume_molar": 22.38654635812907,
"formula_full": "Cs12 As4 Se16 O4",
"formula_reduced": "Cs3AsSe4O",
"formula_anonymous": "ABC3D4",
"energy": -146.07183160000002,
"energy_per_atom": -4.0575508777777785,
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"updated_at": "2021-11-28T01:34:38.327000Z",
"spacegroup": 14
},
{
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"updated_at": "2021-11-28T01:34:47.462000Z",
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}
]
}