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"nsites": 286,
"nelements": 3,
"elements": [
"C",
"S",
"Cl"
],
"chemical_system": "C-Cl-S",
"density": 1.8476708138435418,
"density_atomic": 0.0714647409156926,
"volume": 4001.9735093896998,
"volume_molar": 8.426729996970613,
"formula_full": "C242 S4 Cl40",
"formula_reduced": "C121(SCl10)2",
"formula_anonymous": "A2B20C121",
"energy": -2267.52016137,
"energy_per_atom": -7.928392172622378,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2240.94816137,
"band_gap": 1.572,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.617000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:47:05.709506Z",
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"nsites": 288,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-P",
"density": 2.925912225446141,
"density_atomic": 0.07954302636256073,
"volume": 3620.6819525231904,
"volume_molar": 7.5709223490577395,
"formula_full": "Na80 Fe16 P32 O128 F32",
"formula_reduced": "Na5FeP2(O4F)2",
"formula_anonymous": "AB2C2D5E8",
"energy": -1858.50830281,
"energy_per_atom": -6.453153829201389,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1719.69230281,
"band_gap": 2.4129,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 80.0001978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:52.852000Z",
"spacegroup": 61
},
{
"id": "mp-1200006",
"created_at": "2022-09-04T14:42:46.383070Z",
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{
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{
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"nsites": 288,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6982993690291477,
"density_atomic": 0.051065242616359426,
"volume": 5639.843957340475,
"volume_molar": 11.7930326998402,
"formula_full": "Si96 O192",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -2408.82866243,
"energy_per_atom": -8.363988411215278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2276.92466243,
"band_gap": 5.7088,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.444000Z",
"spacegroup": 14
},
{
"id": "mp-1198421",
"created_at": "2022-09-04T14:46:32.826566Z",
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"nsites": 288,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Al",
"H",
"C",
"O"
],
"chemical_system": "Al-C-H-Mg-Na-O",
"density": 1.6125834825917533,
"density_atomic": 0.0931398596533074,
"volume": 3092.124049488764,
"volume_molar": 6.465696622709216,
"formula_full": "Na6 Mg6 Al6 H108 C36 O126",
"formula_reduced": "NaMgAlH18(C2O7)3",
"formula_anonymous": "ABCD6E18F21",
"energy": -1821.87550462,
"energy_per_atom": -6.325956613263888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1735.31350462,
"band_gap": 3.5646,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.221000Z",
"spacegroup": 158
},
{
"id": "mp-1196671",
"created_at": "2022-09-04T14:40:39.562934Z",
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C\n0.603640 0.803260 0.217982 C\n0.396360 0.303260 0.282018 C\n0.511436 0.132336 0.810010 C\n0.488564 0.632336 0.689990 C\n0.488564 0.867664 0.189990 C\n0.511436 0.367664 0.310010 C\n0.578088 0.972575 0.838208 C\n0.421912 0.472575 0.661792 C\n0.421912 0.027425 0.161792 C\n0.578088 0.527425 0.338208 C\n0.491936 0.009477 0.731454 C\n0.508065 0.509477 0.768546 C\n0.508065 0.990523 0.268546 C\n0.491936 0.490523 0.231454 C\n0.206788 0.752743 0.953385 N\n0.793212 0.252743 0.546615 N\n0.793212 0.247257 0.046615 N\n0.206788 0.747257 0.453385 N\n0.274454 0.181083 0.808925 N\n0.725546 0.681083 0.691075 N\n0.725546 0.818917 0.191075 N\n0.274454 0.318917 0.308925 N\n0.098771 0.034650 0.737783 N\n0.901229 0.534650 0.762217 N\n0.901229 0.965350 0.262217 N\n0.098771 0.465350 0.237783 N\n0.481563 0.031974 0.796569 N\n0.518437 0.531974 0.703431 N\n0.518437 0.968026 0.203431 N\n0.481563 0.468026 0.296569 N\n",
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"elements": [
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"Zn",
"Si",
"H",
"C",
"N"
],
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"density": 0.9398518780970717,
"density_atomic": 0.09344452437216075,
"volume": 3082.0425480789513,
"volume_molar": 6.4446159905696225,
"formula_full": "Li4 Zn4 Si8 H188 C68 N16",
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"updated_at": "2021-11-28T01:35:07.861000Z",
"spacegroup": 14
},
{
"id": "mp-1204279",
"created_at": "2022-09-04T14:41:35.251203Z",
"structure_string": "Si16 Te8 H176 Pd8 C64 Cl16\n1.0\n13.097466 -0.031149 0.460921\n-0.049164 13.319476 1.498432\n-0.050004 0.079834 23.265264\nSi Te H Pd C Cl\n16 8 176 8 64 16\ndirect\n0.242571 0.355132 0.346160 Si\n0.757429 0.644868 0.653840 Si\n0.185063 0.419414 0.629166 Si\n0.814936 0.580586 0.370834 Si\n0.301514 0.913499 0.630720 Si\n0.698486 0.086501 0.369280 Si\n0.078792 0.828914 0.852093 Si\n0.921208 0.171086 0.147907 Si\n0.582868 0.725438 0.876325 Si\n0.417132 0.274562 0.123675 Si\n0.248973 0.887719 0.346266 Si\n0.751027 0.112281 0.653734 Si\n0.115593 0.708607 0.139446 Si\n0.884407 0.291393 0.860554 Si\n0.631520 0.703532 0.164355 Si\n0.368480 0.296468 0.835645 Si\n0.266448 0.846072 0.494085 Te\n0.733552 0.153928 0.505915 Te\n0.236692 0.339877 0.495604 Te\n0.763308 0.660123 0.504396 Te\n0.653469 0.736660 0.016282 Te\n0.346531 0.263340 0.983718 Te\n0.153727 0.762299 0.991695 Te\n0.846273 0.237701 0.008305 Te\n0.325817 0.018215 0.534044 H\n0.674183 0.981785 0.465956 H\n0.421514 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C\n0.537675 0.858019 0.859276 C\n0.462325 0.141981 0.140724 C\n0.051702 0.757634 0.204162 C\n0.948298 0.242366 0.795838 C\n0.070587 0.575151 0.141746 C\n0.929413 0.424849 0.858254 C\n0.257865 0.721466 0.145000 C\n0.742135 0.278534 0.855000 C\n0.992036 0.919831 0.809784 C\n0.007964 0.080169 0.190216 C\n0.216234 0.864221 0.834044 C\n0.783766 0.135779 0.165956 C\n0.053371 0.698119 0.834555 C\n0.946629 0.301881 0.165445 C\n0.103408 0.066714 0.483958 Cl\n0.896592 0.933286 0.516042 Cl\n0.052720 0.721125 0.526991 Cl\n0.947280 0.278875 0.473009 Cl\n0.400653 0.562395 0.476098 Cl\n0.599347 0.437605 0.523902 Cl\n0.445716 0.222672 0.538498 Cl\n0.554284 0.777328 0.461502 Cl\n0.431652 0.897945 0.014267 Cl\n0.568348 0.102055 0.985733 Cl\n0.783669 0.949047 0.993662 Cl\n0.216331 0.050953 0.006338 Cl\n0.932345 0.601148 0.006305 Cl\n0.067655 0.398852 0.993695 Cl\n0.280215 0.556513 0.968857 Cl\n0.719785 0.443487 0.031143 Cl\n",
"nsites": 288,
"nelements": 6,
"elements": [
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"Te",
"H",
"Pd",
"C",
"Cl"
],
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"density": 1.569475682305679,
"density_atomic": 0.0709820711045198,
"volume": 4057.362591969531,
"volume_molar": 8.484030778888528,
"formula_full": "Si16 Te8 H176 Pd8 C64 Cl16",
"formula_reduced": "Si2TeH22Pd(C4Cl)2",
"formula_anonymous": "ABC2D2E8F22",
"energy": -1444.43306251,
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"band_gap": 1.7525,
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"updated_at": "2021-11-28T01:35:29.940000Z",
"spacegroup": 2
},
{
"id": "mp-1030015",
"created_at": "2022-09-04T14:43:16.555621Z",
"structure_string": "Mg108 W36 N144\n1.0\n0.000000 15.989142 0.000028\n27.697809 0.000000 0.000000\n0.000000 -0.000876 -9.028662\nMg W N\n108 36 144\ndirect\n0.999981 0.999960 0.754052 Mg\n0.499981 0.500040 0.254052 Mg\n0.999994 0.666648 0.861535 Mg\n0.499994 0.833352 0.361535 Mg\n0.500039 0.833353 0.828632 Mg\n0.000039 0.666647 0.328632 Mg\n0.673881 0.984051 0.885176 Mg\n0.639132 0.671082 0.885139 Mg\n0.186980 0.844899 0.885294 Mg\n0.173881 0.515949 0.385176 Mg\n0.139132 0.828918 0.385139 Mg\n0.686980 0.655101 0.385294 Mg\n0.839882 0.830419 0.585886 Mg\n0.325803 0.664867 0.586472 Mg\n0.834376 0.504704 0.586126 Mg\n0.339882 0.669581 0.085886 Mg\n0.825803 0.835133 0.086472 Mg\n0.334375 0.995296 0.086126 Mg\n0.802759 0.951660 0.565840 Mg\n0.526101 0.622844 0.565433 Mg\n0.171055 0.925546 0.565515 Mg\n0.302759 0.548340 0.065840 Mg\n0.026101 0.877156 0.065433 Mg\n0.671055 0.574454 0.065515 Mg\n0.854380 0.929180 0.895684 Mg\n0.466585 0.608231 0.895339 Mg\n0.178977 0.962579 0.895526 Mg\n0.354380 0.570820 0.395684 Mg\n0.966585 0.891769 0.395339 Mg\n0.678977 0.537421 0.395526 Mg\n0.009450 0.776304 0.692273 Mg\n0.159784 0.607099 0.692383 Mg\n0.830775 0.616556 0.692366 Mg\n0.509450 0.723696 0.192273 Mg\n0.659784 0.892901 0.192383 Mg\n0.330775 0.883444 0.192366 Mg\n0.526514 0.944636 0.670970 Mg\n0.653706 0.764438 0.670948 Mg\n0.319761 0.790986 0.670910 Mg\n0.026514 0.555364 0.170970 Mg\n0.153706 0.735562 0.170948 Mg\n0.819761 0.709014 0.170910 Mg\n0.659422 0.778874 0.981505 Mg\n0.338591 0.780889 0.981474 Mg\n0.502001 0.940281 0.981512 Mg\n0.159422 0.721126 0.481505 Mg\n0.838591 0.719111 0.481474 Mg\n0.002001 0.559719 0.481512 Mg\n0.995615 0.778456 0.991604 Mg\n0.169955 0.612941 0.991762 Mg\n0.834455 0.608552 0.991698 Mg\n0.495615 0.721544 0.491604 Mg\n0.669955 0.887059 0.491762 Mg\n0.334455 0.891448 0.491698 Mg\n0.499981 0.499960 0.754052 Mg\n0.999981 0.000040 0.254052 Mg\n0.499994 0.166648 0.861535 Mg\n0.999994 0.333352 0.361535 Mg\n0.000039 0.333352 0.828632 Mg\n0.500039 0.166648 0.328632 Mg\n0.173881 0.484051 0.885176 Mg\n0.139132 0.171082 0.885139 Mg\n0.686980 0.344899 0.885294 Mg\n0.673881 0.015949 0.385176 Mg\n0.639132 0.328918 0.385139 Mg\n0.186980 0.155101 0.385294 Mg\n0.339882 0.330419 0.585886 Mg\n0.825803 0.164867 0.586472 Mg\n0.334375 0.004704 0.586126 Mg\n0.839882 0.169581 0.085886 Mg\n0.325803 0.335133 0.086472 Mg\n0.834376 0.495296 0.086126 Mg\n0.302759 0.451660 0.565840 Mg\n0.026101 0.122844 0.565433 Mg\n0.671055 0.425546 0.565515 Mg\n0.802759 0.048340 0.065840 Mg\n0.526101 0.377156 0.065433 Mg\n0.171055 0.074454 0.065515 Mg\n0.354380 0.429180 0.895684 Mg\n0.966585 0.108231 0.895339 Mg\n0.678977 0.462579 0.895526 Mg\n0.854380 0.070820 0.395684 Mg\n0.466585 0.391769 0.395339 Mg\n0.178977 0.037421 0.395526 Mg\n0.509450 0.276304 0.692273 Mg\n0.659784 0.107099 0.692383 Mg\n0.330775 0.116556 0.692366 Mg\n0.009450 0.223696 0.192273 Mg\n0.159784 0.392901 0.192383 Mg\n0.830775 0.383444 0.192366 Mg\n0.026514 0.444636 0.670970 Mg\n0.153706 0.264438 0.670948 Mg\n0.819761 0.290986 0.670910 Mg\n0.526514 0.055364 0.170970 Mg\n0.653706 0.235562 0.170948 Mg\n0.319761 0.209014 0.170910 Mg\n0.159422 0.278874 0.981505 Mg\n0.838591 0.280889 0.981474 Mg\n0.002001 0.440281 0.981512 Mg\n0.659422 0.221126 0.481505 Mg\n0.338591 0.219111 0.481474 Mg\n0.502001 0.059719 0.481512 Mg\n0.495615 0.278456 0.991604 Mg\n0.669955 0.112941 0.991762 Mg\n0.334455 0.108552 0.991698 Mg\n0.995615 0.221544 0.491604 Mg\n0.169955 0.387059 0.491762 Mg\n0.834455 0.391448 0.491698 Mg\n0.013670 0.887977 0.703074 W\n0.325205 0.549120 0.703267 W\n0.661119 0.562813 0.703252 W\n0.513670 0.612023 0.203074 W\n0.825205 0.950880 0.203267 W\n0.161119 0.937187 0.203252 W\n0.177912 0.717075 0.841041 W\n0.986661 0.552499 0.841048 W\n0.835440 0.730420 0.841027 W\n0.677912 0.782925 0.341041 W\n0.486661 0.947501 0.341048 W\n0.335440 0.769580 0.341027 W\n0.676861 0.880530 0.837683 W\n0.482362 0.721362 0.837444 W\n0.340780 0.898149 0.837579 W\n0.176861 0.619470 0.337683 W\n0.982362 0.778638 0.337444 W\n0.840780 0.601851 0.337579 W\n0.513670 0.387977 0.703074 W\n0.825205 0.049120 0.703267 W\n0.161119 0.062813 0.703252 W\n0.013670 0.112023 0.203074 W\n0.325205 0.450880 0.203267 W\n0.661119 0.437187 0.203252 W\n0.677912 0.217075 0.841041 W\n0.486661 0.052499 0.841048 W\n0.335440 0.230420 0.841027 W\n0.177912 0.282925 0.341041 W\n0.986661 0.447501 0.341048 W\n0.835440 0.269580 0.341027 W\n0.176861 0.380530 0.837683 W\n0.982362 0.221362 0.837444 W\n0.840780 0.398149 0.837579 W\n0.676861 0.119470 0.337683 W\n0.482362 0.278638 0.337444 W\n0.340780 0.101851 0.337579 W\n0.067710 0.940646 0.787979 N\n0.877137 0.995724 0.788052 N\n0.555182 0.563415 0.788534 N\n0.567710 0.559354 0.287979 N\n0.377137 0.504276 0.288052 N\n0.055182 0.936585 0.288534 N\n0.785798 0.865641 0.881275 N\n0.405527 0.674310 0.880653 N\n0.308611 0.960062 0.880944 N\n0.285798 0.634359 0.381275 N\n0.905527 0.825690 0.380653 N\n0.808611 0.539938 0.380944 N\n0.077136 0.872488 0.538354 N\n0.270244 0.525166 0.538499 N\n0.652517 0.602295 0.538533 N\n0.577136 0.627512 0.038354 N\n0.770244 0.974834 0.038499 N\n0.152517 0.897705 0.038533 N\n0.877300 0.760220 0.668208 N\n0.201693 0.681226 0.668295 N\n0.921004 0.558537 0.668252 N\n0.377300 0.739780 0.168208 N\n0.701693 0.818774 0.168295 N\n0.421004 0.941463 0.168252 N\n0.060295 0.729565 0.860010 N\n0.064243 0.605043 0.860134 N\n0.875457 0.665361 0.860091 N\n0.560295 0.770435 0.360010 N\n0.564243 0.894957 0.360134 N\n0.375457 0.834639 0.360091 N\n0.674735 0.928054 0.680359 N\n0.554776 0.698696 0.680185 N\n0.270611 0.873284 0.680250 N\n0.174735 0.571946 0.180359 N\n0.054776 0.801304 0.180185 N\n0.770611 0.626716 0.180250 N\n0.865650 0.764428 0.012704 N\n0.213832 0.684956 0.012708 N\n0.920529 0.550593 0.012708 N\n0.365650 0.735572 0.512704 N\n0.713832 0.815044 0.512708 N\n0.420529 0.949407 0.512708 N\n0.231313 0.776302 0.836905 N\n0.548799 0.996184 0.836908 N\n0.719880 0.727525 0.836931 N\n0.731313 0.723698 0.336905 N\n0.048799 0.503816 0.336908 N\n0.219880 0.772475 0.336931 N\n0.020040 0.837078 0.846546 N\n0.245662 0.571404 0.846665 N\n0.734351 0.591456 0.846585 N\n0.520040 0.662922 0.346546 N\n0.745662 0.928596 0.346665 N\n0.234351 0.908544 0.346585 N\n0.622101 0.913564 0.991149 N\n0.559258 0.732185 0.991020 N\n0.318551 0.854284 0.991124 N\n0.122101 0.586436 0.491149 N\n0.059258 0.767815 0.491020 N\n0.818551 0.645716 0.491124 N\n0.903873 0.901563 0.624171 N\n0.400581 0.597207 0.624528 N\n0.695613 0.501132 0.624311 N\n0.403873 0.598437 0.124171 N\n0.900581 0.902793 0.124528 N\n0.195613 0.998868 0.124311 N\n0.620401 0.821454 0.801729 N\n0.421980 0.779137 0.801667 N\n0.457648 0.899467 0.801762 N\n0.120401 0.678546 0.301729 N\n0.921980 0.720863 0.301667 N\n0.957648 0.600533 0.301762 N\n0.567710 0.440646 0.787979 N\n0.377137 0.495724 0.788052 N\n0.055182 0.063415 0.788534 N\n0.067710 0.059354 0.287979 N\n0.877137 0.004276 0.288052 N\n0.555182 0.436585 0.288534 N\n0.285798 0.365641 0.881275 N\n0.905527 0.174310 0.880653 N\n0.808611 0.460062 0.880944 N\n0.785798 0.134359 0.381275 N\n0.405527 0.325690 0.380653 N\n0.308611 0.039938 0.380944 N\n0.577136 0.372488 0.538354 N\n0.770244 0.025166 0.538499 N\n0.152517 0.102295 0.538533 N\n0.077136 0.127512 0.038354 N\n0.270244 0.474834 0.038499 N\n0.652517 0.397705 0.038533 N\n0.377300 0.260220 0.668208 N\n0.701693 0.181226 0.668295 N\n0.421004 0.058537 0.668252 N\n0.877300 0.239780 0.168208 N\n0.201693 0.318774 0.168295 N\n0.921004 0.441463 0.168252 N\n0.560295 0.229565 0.860010 N\n0.564243 0.105043 0.860134 N\n0.375457 0.165361 0.860091 N\n0.060295 0.270435 0.360010 N\n0.064243 0.394957 0.360134 N\n0.875457 0.334639 0.360091 N\n0.174735 0.428054 0.680359 N\n0.054776 0.198696 0.680185 N\n0.770611 0.373284 0.680250 N\n0.674735 0.071946 0.180359 N\n0.554776 0.301304 0.180185 N\n0.270611 0.126716 0.180250 N\n0.365650 0.264428 0.012704 N\n0.713832 0.184956 0.012708 N\n0.420529 0.050593 0.012708 N\n0.865650 0.235572 0.512704 N\n0.213832 0.315044 0.512708 N\n0.920529 0.449407 0.512708 N\n0.731313 0.276302 0.836905 N\n0.048799 0.496184 0.836908 N\n0.219880 0.227525 0.836931 N\n0.231313 0.223698 0.336905 N\n0.548799 0.003816 0.336908 N\n0.719880 0.272475 0.336931 N\n0.520040 0.337078 0.846546 N\n0.745662 0.071404 0.846665 N\n0.234351 0.091456 0.846585 N\n0.020040 0.162922 0.346546 N\n0.245662 0.428596 0.346665 N\n0.734351 0.408544 0.346585 N\n0.122101 0.413564 0.991149 N\n0.059258 0.232185 0.991020 N\n0.818551 0.354284 0.991124 N\n0.622101 0.086436 0.491149 N\n0.559258 0.267815 0.491020 N\n0.318551 0.145716 0.491124 N\n0.403873 0.401563 0.624171 N\n0.900581 0.097207 0.624528 N\n0.195613 0.001132 0.624311 N\n0.903873 0.098437 0.124171 N\n0.400581 0.402793 0.124528 N\n0.695613 0.498868 0.124311 N\n0.120401 0.321454 0.801729 N\n0.921980 0.279137 0.801667 N\n0.957648 0.399467 0.801762 N\n0.620401 0.178546 0.301729 N\n0.421980 0.220863 0.301667 N\n0.457648 0.100533 0.301762 N\n",
"nsites": 288,
"nelements": 3,
"elements": [
"Mg",
"W",
"N"
],
"chemical_system": "Mg-N-W",
"density": 4.676264871407982,
"density_atomic": 0.07202752921402472,
"volume": 3998.4711837640343,
"volume_molar": 8.36088760188571,
"formula_full": "Mg108 W36 N144",
"formula_reduced": "Mg3WN4",
"formula_anonymous": "AB3C4",
"energy": -2083.02990552,
"energy_per_atom": -7.2327427275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2031.04590552,
"band_gap": 3.7059,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.884000Z",
"spacegroup": 159
},
{
"id": "mp-1205288",
"created_at": "2022-09-04T14:45:42.697529Z",
"structure_string": "Mg48 Si34 H62 O147\n1.0\n0.001334 0.000000 -7.367985\n0.000000 -9.343212 0.000000\n-43.928516 0.000000 1.024747\nMg Si H O\n48 34 62 147\ndirect\n0.882640 -0.000000 0.969374 Mg\n0.882257 0.334523 0.969877 Mg\n0.882257 0.665477 0.969877 Mg\n0.924414 0.500000 0.906648 Mg\n0.919474 0.165971 0.907044 Mg\n0.919474 0.834029 0.907044 Mg\n0.945705 -0.000000 0.844151 Mg\n0.942034 0.334287 0.844599 Mg\n0.942034 0.665713 0.844599 Mg\n0.953944 0.500000 0.781791 Mg\n0.952927 0.165811 0.782209 Mg\n0.952927 0.834189 0.782209 Mg\n0.953242 -0.000000 0.719574 Mg\n0.953244 0.334344 0.719974 Mg\n0.953244 0.665656 0.719974 Mg\n0.945373 0.500000 0.657398 Mg\n0.946027 0.165576 0.657785 Mg\n0.946027 0.834424 0.657785 Mg\n0.928311 -0.000000 0.595204 Mg\n0.929859 0.334594 0.595562 Mg\n0.929859 0.665406 0.595562 Mg\n0.899626 0.500000 0.532776 Mg\n0.900069 0.166218 0.533339 Mg\n0.900069 0.833782 0.533339 Mg\n0.861405 -0.000000 0.470418 Mg\n0.862149 0.335748 0.470383 Mg\n0.862149 0.664252 0.470383 Mg\n0.824769 0.500000 0.408060 Mg\n0.824265 0.166148 0.407480 Mg\n0.824265 0.833852 0.407480 Mg\n0.796216 -0.000000 0.345661 Mg\n0.794809 0.334573 0.345338 Mg\n0.794809 0.665427 0.345338 Mg\n0.781182 0.500000 0.283419 Mg\n0.780862 0.165701 0.283099 Mg\n0.780862 0.834299 0.283099 Mg\n0.775074 -0.000000 0.221232 Mg\n0.777421 0.334239 0.220781 Mg\n0.777421 0.665761 0.220781 Mg\n0.779046 0.500000 0.158807 Mg\n0.781042 0.165582 0.158342 Mg\n0.781042 0.834418 0.158342 Mg\n0.792992 -0.000000 0.096115 Mg\n0.797756 0.334161 0.095889 Mg\n0.797756 0.665839 0.095889 Mg\n0.831848 0.500000 0.033582 Mg\n0.828729 0.166374 0.032903 Mg\n0.828729 0.833626 0.032903 Mg\n0.489543 0.166263 0.978053 Si\n0.489543 0.833737 0.978053 Si\n0.536591 0.335917 0.918674 Si\n0.536591 0.664083 0.918674 Si\n0.559028 0.165062 0.859206 Si\n0.559028 0.834938 0.859206 Si\n0.571137 0.334470 0.799159 Si\n0.571137 0.665530 0.799159 Si\n0.573694 0.165788 0.738854 Si\n0.573694 0.834212 0.738854 Si\n0.568834 0.334208 0.678451 Si\n0.568834 0.665792 0.678451 Si\n0.555834 0.165581 0.618153 Si\n0.555834 0.834419 0.618153 Si\n0.534213 0.335387 0.558304 Si\n0.534213 0.664613 0.558304 Si\n0.493488 0.164501 0.498857 Si\n0.493488 0.835499 0.498857 Si\n0.230218 0.164245 0.442512 Si\n0.230218 0.835755 0.442512 Si\n0.190486 0.335686 0.383174 Si\n0.190486 0.664314 0.383174 Si\n0.169638 0.165384 0.323465 Si\n0.169638 0.834615 0.323465 Si\n0.159200 0.334192 0.263234 Si\n0.159200 0.665808 0.263234 Si\n0.157108 0.165775 0.202943 Si\n0.157108 0.834225 0.202943 Si\n0.163453 0.334514 0.142851 Si\n0.163453 0.665486 0.142851 Si\n0.180762 0.164626 0.083206 Si\n0.180762 0.835374 0.083206 Si\n0.223045 0.334042 0.023820 Si\n0.223045 0.665958 0.023820 Si\n0.600364 0.500000 0.988402 H\n0.627660 -0.000000 0.923623 H\n0.653735 0.500000 0.861995 H\n0.668926 -0.000000 0.800566 H\n0.670937 0.500000 0.739105 H\n0.666040 -0.000000 0.678083 H\n0.652354 0.500000 0.617104 H\n0.629454 -0.000000 0.555362 H\n0.598343 0.500000 0.492563 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"nsites": 291,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4907367314034548,
"density_atomic": 0.0962284199625684,
"volume": 3024.0546411672894,
"volume_molar": 6.258172754309522,
"formula_full": "Mg48 Si34 H62 O147",
"formula_reduced": "Mg48Si34H62O147",
"formula_anonymous": "A34B48C62D147",
"energy": -1961.61814132,
"energy_per_atom": -6.74095581209622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1860.62914132,
"band_gap": 4.287100000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013211,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.401000Z",
"spacegroup": 6
},
{
"id": "mp-1199188",
"created_at": "2022-09-04T14:44:04.044407Z",
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}