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{
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{
"id": "mp-1181790",
"created_at": "2022-09-04T14:39:29.039697Z",
"structure_string": "Co4 H16 Se4 O20\n1.0\n6.470267 0.000000 -1.019985\n0.000000 8.937952 0.000000\n0.004259 0.000000 7.772009\nCo H Se O\n4 16 4 20\ndirect\n0.153327 0.134439 0.981499 Co\n0.653327 0.365561 0.481499 Co\n0.846673 0.865561 0.018501 Co\n0.346673 0.634439 0.518501 Co\n0.006187 0.986393 0.699936 H\n0.506187 0.513607 0.199936 H\n0.993813 0.013607 0.300064 H\n0.493813 0.486393 0.800064 H\n0.058608 0.148311 0.626820 H\n0.558608 0.351689 0.126820 H\n0.941392 0.851689 0.373180 H\n0.441392 0.648311 0.873180 H\n0.168157 0.422891 0.884295 H\n0.668157 0.077109 0.384295 H\n0.831843 0.577109 0.115705 H\n0.331843 0.922891 0.615705 H\n0.931363 0.360608 0.861532 H\n0.431363 0.139392 0.361532 H\n0.068637 0.639392 0.138468 H\n0.568637 0.860608 0.638468 H\n0.897213 0.655678 0.662047 Se\n0.397213 0.844322 0.162047 Se\n0.102787 0.344322 0.337953 Se\n0.602787 0.155678 0.837953 Se\n0.817607 0.828008 0.731635 O\n0.317607 0.671992 0.231635 O\n0.182393 0.171992 0.268365 O\n0.682393 0.328008 0.768365 O\n0.829001 0.090131 0.966405 O\n0.329001 0.409869 0.466405 O\n0.170999 0.909869 0.033595 O\n0.670999 0.590131 0.533595 O\n0.038753 0.706456 0.501400 O\n0.538753 0.793544 0.001400 O\n0.961247 0.293544 0.498600 O\n0.461247 0.206456 0.998600 O\n0.115412 0.063977 0.706434 O\n0.615412 0.436023 0.206434 O\n0.884588 0.936023 0.293566 O\n0.384588 0.563977 0.793566 O\n0.072990 0.354283 0.931451 O\n0.572990 0.145717 0.431451 O\n0.927010 0.645717 0.068549 O\n0.427010 0.854283 0.568549 O\n",
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"elements": [
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"formula_full": "Co4 H16 Se4 O20",
"formula_reduced": "CoH4SeO5",
"formula_anonymous": "ABC4D5",
"energy": -252.26694839000004,
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"updated_at": "2021-11-28T01:34:33.556000Z",
"spacegroup": 14
},
{
"id": "mp-707376",
"created_at": "2022-09-04T14:39:29.043480Z",
"structure_string": "Na1 Nb14 O36\n1.0\n-1.941931 7.254043 13.365789\n1.941931 -7.254043 13.365789\n1.941931 7.254043 -13.365789\nNa Nb O\n1 14 36\ndirect\n0.000000 0.000000 0.000000 Na\n0.778326 0.397997 0.380330 Nb\n0.982333 0.602003 0.380330 Nb\n0.017667 0.397997 0.619670 Nb\n0.221674 0.602003 0.619670 Nb\n0.487355 0.292908 0.194447 Nb\n0.901540 0.707093 0.194447 Nb\n0.098460 0.292908 0.805553 Nb\n0.512645 0.707093 0.805553 Nb\n0.682915 0.500000 0.182915 Nb\n0.317085 0.500000 0.817085 Nb\n0.811796 0.811796 0.000000 Nb\n0.188204 0.188204 0.000000 Nb\n0.605570 0.605570 0.000000 Nb\n0.394430 0.394430 0.000000 Nb\n0.747100 0.448761 0.298340 O\n0.849579 0.551239 0.298340 O\n0.150421 0.448761 0.701660 O\n0.252900 0.551239 0.701660 O\n0.543387 0.444806 0.098581 O\n0.653775 0.555194 0.098581 O\n0.346225 0.444806 0.901419 O\n0.456613 0.555194 0.901419 O\n0.632363 0.339672 0.292691 O\n0.953019 0.660328 0.292691 O\n0.046981 0.339672 0.707309 O\n0.367637 0.660328 0.707309 O\n0.436304 0.337718 0.098585 O\n0.760867 0.662282 0.098585 O\n0.239133 0.337718 0.901415 O\n0.563696 0.662282 0.901415 O\n0.327897 0.231528 0.096369 O\n0.864842 0.768472 0.096369 O\n0.135158 0.231528 0.903631 O\n0.672103 0.768472 0.903631 O\n0.785234 0.882878 0.902356 O\n0.019479 0.117122 0.902356 O\n0.980521 0.882878 0.097644 O\n0.214766 0.117122 0.097644 O\n0.482055 0.774239 0.707816 O\n0.933576 0.225761 0.707816 O\n0.066424 0.774239 0.292184 O\n0.517945 0.225761 0.292184 O\n0.937910 0.437910 0.500000 O\n0.062090 0.562090 0.500000 O\n0.835855 0.335855 0.500000 O\n0.164145 0.664145 0.500000 O\n0.614081 0.114081 0.500000 O\n0.385919 0.885919 0.500000 O\n0.701748 0.000000 0.701748 O\n0.298252 0.000000 0.298252 O\n",
"nsites": 51,
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"elements": [
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"Nb",
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"density": 4.188474629643842,
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"volume": 753.1275113338678,
"volume_molar": 8.893019379374602,
"formula_full": "Na1 Nb14 O36",
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"formula_anonymous": "AB14C36",
"energy": -472.5498136500001,
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"updated_at": "2021-11-28T01:34:29.007000Z",
"spacegroup": 71
},
{
"id": "mp-19773",
"created_at": "2022-09-04T14:39:29.049984Z",
"structure_string": "Gd1 Ga2\n1.0\n2.124089 -3.679029 0.000000\n2.124089 3.679029 0.000000\n0.000000 0.000000 4.182715\nGd Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.666667 0.333333 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n",
"nsites": 3,
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"density": 7.536446113105092,
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"volume": 65.37236404400778,
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"formula_full": "Gd1 Ga2",
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"updated_at": "2021-11-28T01:34:37.756000Z",
"spacegroup": 191
},
{
"id": "mp-9721",
"created_at": "2022-09-04T14:39:29.058663Z",
"structure_string": "Ca3 Ge1 O1\n1.0\n4.742693 0.000000 0.000000\n0.000000 4.742693 0.000000\n0.000000 0.000000 4.742693\nCa Ge O\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 O\n",
"nsites": 5,
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"Ge",
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],
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"density": 3.2513011233366416,
"density_atomic": 0.04687000121759336,
"volume": 106.6780428869111,
"volume_molar": 12.84860380532591,
"formula_full": "Ca3 Ge1 O1",
"formula_reduced": "Ca3GeO",
"formula_anonymous": "ABC3",
"energy": -24.111035,
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"updated_at": "2021-11-28T01:34:31.316000Z",
"spacegroup": 221
},
{
"id": "mp-1009218",
"created_at": "2022-09-04T14:39:29.072757Z",
"structure_string": "Mo1 C1\n1.0\n0.000000 2.349367 2.349367\n2.349367 0.000000 2.349367\n2.349367 2.349367 0.000000\nMo C\n1 1\ndirect\n0.000000 0.000000 0.000000 Mo\n0.250000 0.250000 0.250000 C\n",
"nsites": 2,
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"density": 6.91181287686562,
"density_atomic": 0.07711651719840565,
"volume": 25.934781194207627,
"volume_molar": 7.809145146565962,
"formula_full": "Mo1 C1",
"formula_reduced": "MoC",
"formula_anonymous": "AB",
"energy": -19.07369106,
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"updated_at": "2021-11-28T01:34:45.435000Z",
"spacegroup": 216
},
{
"id": "mp-1221381",
"created_at": "2022-09-04T14:39:29.076394Z",
"structure_string": "Na6 Th12 Zn2 F58\n1.0\n5.037624 8.809175 0.000000\n-5.037624 8.809175 0.000000\n0.000000 0.133359 13.323074\nNa Th Zn F\n6 12 2 58\ndirect\n0.006660 0.005320 0.732635 Na\n0.994680 0.993340 0.267365 Na\n0.336311 0.334127 0.409860 Na\n0.665873 0.663689 0.590140 Na\n0.331036 0.334141 0.910280 Na\n0.665859 0.668964 0.089720 Na\n0.660867 0.925480 0.849123 Th\n0.398799 0.671821 0.850860 Th\n0.924087 0.399267 0.853218 Th\n0.328179 0.601201 0.149140 Th\n0.074520 0.339133 0.150877 Th\n0.600733 0.075913 0.146782 Th\n0.922115 0.680543 0.356515 Th\n0.397607 0.925024 0.350011 Th\n0.678187 0.397894 0.351718 Th\n0.074976 0.602393 0.649989 Th\n0.319457 0.077885 0.643485 Th\n0.602106 0.321813 0.648282 Th\n0.004240 0.995760 0.000000 Zn\n0.999905 0.000095 0.500000 Zn\n0.306515 0.561931 0.968089 F\n0.132423 0.295038 0.971812 F\n0.559648 0.130609 0.964904 F\n0.704962 0.867577 0.028188 F\n0.438069 0.693485 0.031911 F\n0.869391 0.440352 0.035096 F\n0.865554 0.696905 0.537278 F\n0.438434 0.870317 0.532149 F\n0.692574 0.437776 0.533414 F\n0.129683 0.561566 0.467851 F\n0.303095 0.134446 0.462722 F\n0.562224 0.307426 0.466586 F\n0.466877 0.412015 0.803193 F\n0.118460 0.463440 0.805114 F\n0.411957 0.117827 0.801546 F\n0.536560 0.881540 0.194886 F\n0.587985 0.533123 0.196807 F\n0.882173 0.588043 0.198454 F\n0.191084 0.687119 0.769560 F\n0.118244 0.191007 0.767957 F\n0.699864 0.111787 0.778444 F\n0.808993 0.881756 0.232044 F\n0.312881 0.808916 0.230440 F\n0.888213 0.300136 0.221556 F\n0.816637 0.106553 0.594574 F\n0.072914 0.817084 0.594114 F\n0.105871 0.077354 0.591711 F\n0.182916 0.927086 0.405886 F\n0.893447 0.183363 0.405426 F\n0.922646 0.894129 0.408289 F\n0.338947 0.487044 0.616033 F\n0.171317 0.342250 0.613646 F\n0.489377 0.170936 0.617583 F\n0.657750 0.828683 0.386354 F\n0.512956 0.661053 0.383967 F\n0.829064 0.510623 0.382417 F\n0.824727 0.660731 0.887562 F\n0.504464 0.831087 0.888076 F\n0.659566 0.512936 0.886199 F\n0.168913 0.495536 0.111924 F\n0.339269 0.175273 0.112438 F\n0.487064 0.340434 0.113801 F\n0.587308 0.877515 0.697371 F\n0.532717 0.583579 0.697748 F\n0.879381 0.537168 0.700723 F\n0.416421 0.467283 0.302252 F\n0.122485 0.412692 0.302629 F\n0.462832 0.120619 0.299277 F\n0.887920 0.814047 0.752568 F\n0.311496 0.881085 0.733397 F\n0.810131 0.307629 0.737089 F\n0.118915 0.688504 0.266603 F\n0.185953 0.112080 0.247432 F\n0.692371 0.189869 0.262911 F\n0.169136 0.891667 0.904643 F\n0.928560 0.179456 0.920522 F\n0.108333 0.830864 0.095357 F\n0.820544 0.071440 0.079478 F\n",
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"volume": 1182.4844074118164,
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"formula_full": "Na6 Th12 Zn2 F58",
"formula_reduced": "Na3Th6ZnF29",
"formula_anonymous": "AB3C6D29",
"energy": -531.6812154400001,
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{
"id": "mp-1210748",
"created_at": "2022-09-04T14:39:29.083539Z",
"structure_string": "Li2 Mn1 N1\n1.0\n-1.878613 -3.253852 0.000000\n-1.878613 3.253852 0.000000\n0.000000 0.000000 -3.808763\nLi Mn N\n2 1 1\ndirect\n0.666667 0.333333 0.000000 Li\n0.333333 0.666667 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
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"density": 2.953728870676229,
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"volume": 46.563869553920284,
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"formula_full": "Li2 Mn1 N1",
"formula_reduced": "Li2MnN",
"formula_anonymous": "ABC2",
"energy": -22.78556274,
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"updated_at": "2021-11-28T01:34:31.352000Z",
"spacegroup": 191
},
{
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},
{
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{
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]
}