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{
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{
"id": "mp-778470",
"created_at": "2022-09-04T14:45:31.676748Z",
"structure_string": "Mn64 O96\n1.0\n8.495541 0.000000 0.000000\n0.000000 8.495541 0.000000\n0.000000 0.000000 26.161676\nMn O\n64 96\ndirect\n0.998065 0.248331 0.454025 Mn\n0.990590 0.251585 0.126137 Mn\n0.990143 0.234829 0.791564 Mn\n0.124227 0.867880 0.082750 Mn\n0.132120 0.875773 0.417250 Mn\n0.129362 0.870638 0.750000 Mn\n0.125362 0.125362 0.000000 Mn\n0.125761 0.623092 0.500873 Mn\n0.126595 0.619571 0.163842 Mn\n0.122941 0.620088 0.830575 Mn\n0.123092 0.374239 0.250873 Mn\n0.120088 0.377059 0.580575 Mn\n0.119571 0.373405 0.913842 Mn\n0.265171 0.490143 0.041564 Mn\n0.248415 0.490590 0.376137 Mn\n0.251669 0.498065 0.704025 Mn\n0.248331 0.998065 0.545975 Mn\n0.234829 0.990143 0.208436 Mn\n0.251585 0.990590 0.873863 Mn\n0.380429 0.873405 0.336158 Mn\n0.379912 0.877059 0.669425 Mn\n0.376908 0.874239 0.999127 Mn\n0.373405 0.119571 0.086158 Mn\n0.377059 0.120088 0.419425 Mn\n0.374638 0.625362 0.250000 Mn\n0.374239 0.123092 0.749127 Mn\n0.370638 0.370638 0.500000 Mn\n0.375773 0.367880 0.167250 Mn\n0.367880 0.375773 0.832750 Mn\n0.509410 0.751585 0.123863 Mn\n0.509857 0.734829 0.458436 Mn\n0.501935 0.748331 0.795975 Mn\n0.498065 0.251669 0.295975 Mn\n0.490590 0.248415 0.623863 Mn\n0.490143 0.265171 0.958436 Mn\n0.632120 0.624227 0.332750 Mn\n0.624227 0.632120 0.667250 Mn\n0.629362 0.629362 0.000000 Mn\n0.625761 0.876908 0.249127 Mn\n0.625362 0.374638 0.750000 Mn\n0.626595 0.880429 0.586158 Mn\n0.622941 0.879912 0.919425 Mn\n0.620088 0.122941 0.169425 Mn\n0.623092 0.125761 0.499127 Mn\n0.619571 0.126595 0.836158 Mn\n0.748415 0.009410 0.373863 Mn\n0.765171 0.009857 0.708436 Mn\n0.751669 0.001935 0.045975 Mn\n0.748331 0.501935 0.204025 Mn\n0.734829 0.509857 0.541564 Mn\n0.751585 0.509410 0.876137 Mn\n0.879912 0.622941 0.080575 Mn\n0.880429 0.626595 0.413842 Mn\n0.876908 0.625761 0.750873 Mn\n0.874239 0.376908 0.000873 Mn\n0.877059 0.379912 0.330575 Mn\n0.873405 0.380429 0.663842 Mn\n0.874638 0.874638 0.500000 Mn\n0.870638 0.129362 0.250000 Mn\n0.875773 0.132120 0.582750 Mn\n0.867880 0.124227 0.917250 Mn\n0.009857 0.765171 0.291564 Mn\n0.009410 0.748415 0.626137 Mn\n0.001935 0.751669 0.954025 Mn\n0.114591 0.638583 0.079232 O\n0.114321 0.639037 0.424098 O\n0.115618 0.632527 0.753734 O\n0.106060 0.387237 0.323005 O\n0.102956 0.397445 0.653513 O\n0.118725 0.356300 0.996541 O\n0.143700 0.618725 0.246541 O\n0.112763 0.606060 0.573005 O\n0.102555 0.602956 0.903513 O\n0.138432 0.888962 0.003721 O\n0.156015 0.856255 0.344722 O\n0.156487 0.858384 0.675432 O\n0.096952 0.148757 0.579525 O\n0.094457 0.140886 0.245395 O\n0.096902 0.133370 0.915047 O\n0.143745 0.843985 0.155278 O\n0.111038 0.861568 0.496279 O\n0.141616 0.843513 0.824568 O\n0.133370 0.096902 0.084953 O\n0.148757 0.096952 0.420475 O\n0.140886 0.094457 0.754605 O\n0.132527 0.384382 0.503734 O\n0.139037 0.385679 0.174098 O\n0.138583 0.385409 0.829232 O\n0.360963 0.885679 0.075902 O\n0.361417 0.885409 0.420768 O\n0.367473 0.884382 0.746266 O\n0.366630 0.596902 0.165047 O\n0.359114 0.594457 0.495395 O\n0.351243 0.596952 0.829525 O\n0.356255 0.343985 0.094722 O\n0.358384 0.343513 0.425432 O\n0.388962 0.361568 0.753721 O\n0.405543 0.640886 0.004605 O\n0.403098 0.633370 0.334953 O\n0.403048 0.648757 0.670475 O\n0.361568 0.388962 0.246279 O\n0.343513 0.358384 0.574568 O\n0.343985 0.356255 0.905278 O\n0.397445 0.102956 0.346487 O\n0.387237 0.106060 0.676995 O\n0.356300 0.118725 0.003459 O\n0.381275 0.856300 0.253459 O\n0.393940 0.887237 0.926995 O\n0.397044 0.897445 0.596487 O\n0.384382 0.132527 0.496266 O\n0.385409 0.138583 0.170768 O\n0.385679 0.139037 0.825902 O\n0.614321 0.860963 0.325902 O\n0.614591 0.861417 0.670768 O\n0.615618 0.867473 0.996266 O\n0.602956 0.102555 0.096487 O\n0.606060 0.112763 0.426995 O\n0.618725 0.143700 0.753459 O\n0.643700 0.881275 0.503459 O\n0.612763 0.893940 0.176995 O\n0.602555 0.897044 0.846487 O\n0.656487 0.641616 0.074568 O\n0.656015 0.643745 0.405278 O\n0.638432 0.611038 0.746279 O\n0.596952 0.351243 0.170475 O\n0.594457 0.359114 0.504605 O\n0.596902 0.366630 0.834953 O\n0.611038 0.638432 0.253721 O\n0.643745 0.656015 0.594722 O\n0.641616 0.656487 0.925432 O\n0.648757 0.403048 0.329525 O\n0.633370 0.403098 0.665047 O\n0.640886 0.405543 0.995395 O\n0.632527 0.115618 0.246266 O\n0.639037 0.114321 0.575902 O\n0.638583 0.114591 0.920768 O\n0.861417 0.614591 0.329232 O\n0.860963 0.614321 0.674098 O\n0.867473 0.615618 0.003734 O\n0.859114 0.905543 0.254605 O\n0.866630 0.903098 0.584953 O\n0.851243 0.903048 0.920475 O\n0.856255 0.156015 0.655278 O\n0.858384 0.156487 0.324568 O\n0.888962 0.138432 0.996279 O\n0.903048 0.851243 0.079525 O\n0.903098 0.866630 0.415047 O\n0.905543 0.859114 0.745395 O\n0.843513 0.141616 0.175432 O\n0.861568 0.111038 0.503721 O\n0.843985 0.143745 0.844722 O\n0.887237 0.393940 0.073005 O\n0.897445 0.397044 0.403513 O\n0.856300 0.381275 0.746541 O\n0.881275 0.643700 0.496541 O\n0.897044 0.602555 0.153513 O\n0.893940 0.612763 0.823005 O\n0.884382 0.367473 0.253734 O\n0.885409 0.361417 0.579232 O\n0.885679 0.360963 0.924098 O\n",
"nsites": 160,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.442862197149812,
"density_atomic": 0.08473685467648083,
"volume": 1888.1984776384302,
"volume_molar": 7.106873134472712,
"formula_full": "Mn64 O96",
"formula_reduced": "Mn2O3",
"formula_anonymous": "A2B3",
"energy": -1370.9841826799998,
"energy_per_atom": -8.56865114175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1198.28018268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 255.9967776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.790000Z",
"spacegroup": 92
},
{
"id": "mp-1173643",
"created_at": "2022-09-04T14:47:22.198362Z",
"structure_string": "Nd22 Ti32 O96\n1.0\n5.474088 -0.018803 -0.000000\n-0.037327 5.473993 0.000000\n0.000000 -0.000000 64.098627\nNd Ti O\n22 32 96\ndirect\n0.251191 0.748808 0.068272 Nd\n0.251191 0.748808 0.556728 Nd\n0.249870 0.750130 0.812500 Nd\n0.249861 0.750139 0.002426 Nd\n0.259343 0.740657 0.131613 Nd\n0.251964 0.748036 0.252036 Nd\n0.251964 0.748036 0.372964 Nd\n0.249861 0.750139 0.622574 Nd\n0.259343 0.740657 0.493387 Nd\n0.251870 0.748130 0.746570 Nd\n0.251870 0.748130 0.878430 Nd\n0.748904 0.251096 0.001806 Nd\n0.745937 0.254063 0.131999 Nd\n0.747575 0.252425 0.372998 Nd\n0.745937 0.254063 0.493001 Nd\n0.747575 0.252425 0.252002 Nd\n0.748904 0.251096 0.623194 Nd\n0.746017 0.253983 0.747317 Nd\n0.746017 0.253983 0.877683 Nd\n0.744473 0.255527 0.812500 Nd\n0.748420 0.251580 0.683796 Nd\n0.748420 0.251580 0.941204 Nd\n0.245320 0.251633 0.034118 Ti\n0.249322 0.244954 0.163140 Ti\n0.250390 0.250361 0.284416 Ti\n0.253979 0.253546 0.095675 Ti\n0.251590 0.255703 0.404520 Ti\n0.251590 0.255703 0.220480 Ti\n0.253979 0.253546 0.529325 Ti\n0.250390 0.250361 0.340584 Ti\n0.254335 0.254292 0.655639 Ti\n0.249322 0.244954 0.461860 Ti\n0.248779 0.247574 0.780883 Ti\n0.245320 0.251633 0.590882 Ti\n0.251166 0.245807 0.909236 Ti\n0.251166 0.245807 0.715764 Ti\n0.248779 0.247574 0.844117 Ti\n0.254335 0.254292 0.969361 Ti\n0.748367 0.754680 0.034118 Ti\n0.755046 0.750678 0.163140 Ti\n0.749639 0.749610 0.284416 Ti\n0.744297 0.748410 0.404520 Ti\n0.746454 0.746021 0.095675 Ti\n0.746454 0.746021 0.529325 Ti\n0.745708 0.745665 0.655639 Ti\n0.752426 0.751221 0.780883 Ti\n0.744297 0.748410 0.220480 Ti\n0.749639 0.749610 0.340584 Ti\n0.755046 0.750678 0.461860 Ti\n0.754193 0.748833 0.909236 Ti\n0.748367 0.754680 0.590882 Ti\n0.754193 0.748833 0.715764 Ti\n0.752426 0.751221 0.844117 Ti\n0.745708 0.745665 0.969361 Ti\n0.992626 0.007374 0.525829 O\n0.008425 0.991575 0.649017 O\n0.986846 0.502198 0.026370 O\n0.002320 0.497086 0.153402 O\n0.000361 0.499835 0.277589 O\n0.000926 0.499583 0.401570 O\n0.028682 0.525315 0.532097 O\n0.970692 0.473247 0.656169 O\n0.987673 0.486106 0.782744 O\n0.009346 0.503043 0.902487 O\n0.999838 0.000162 0.023483 O\n0.002983 0.997017 0.150933 O\n0.000054 0.999946 0.274717 O\n0.000054 0.999946 0.350283 O\n0.000438 0.999562 0.397803 O\n0.002983 0.997017 0.474067 O\n0.999838 0.000162 0.601517 O\n0.993239 0.006761 0.725323 O\n0.013868 0.986132 0.773252 O\n0.013868 0.986132 0.851748 O\n0.993239 0.006761 0.899677 O\n0.211075 0.198108 0.060747 O\n0.213633 0.210723 0.189034 O\n0.215521 0.215210 0.312500 O\n0.213633 0.210723 0.435966 O\n0.211075 0.198108 0.564253 O\n0.193135 0.213783 0.687994 O\n0.191341 0.188506 0.812500 O\n0.193135 0.213783 0.937006 O\n0.300516 0.311713 0.997989 O\n0.303578 0.294181 0.123051 O\n0.299244 0.298066 0.374784 O\n0.299244 0.298066 0.250216 O\n0.300516 0.311713 0.627011 O\n0.303578 0.294181 0.501949 O\n0.307702 0.307862 0.751041 O\n0.307702 0.307862 0.873959 O\n0.497802 0.013154 0.026370 O\n0.500417 0.999074 0.223430 O\n0.500417 0.999074 0.401570 O\n0.474685 0.971318 0.532097 O\n0.502914 0.997680 0.471598 O\n0.497802 0.013154 0.598630 O\n0.496957 0.990654 0.722513 O\n0.513894 0.012327 0.842256 O\n0.464967 0.535033 0.034546 O\n0.501785 0.498215 0.157155 O\n0.500908 0.499092 0.216426 O\n0.500277 0.499723 0.283348 O\n0.500277 0.499723 0.341652 O\n0.500908 0.499092 0.408574 O\n0.507656 0.492344 0.086819 O\n0.507656 0.492344 0.538181 O\n0.501785 0.498215 0.467845 O\n0.464967 0.535033 0.590454 O\n0.494071 0.505929 0.662826 O\n0.531777 0.468223 0.713932 O\n0.491370 0.508630 0.835679 O\n0.531777 0.468223 0.911068 O\n0.491370 0.508630 0.789321 O\n0.494071 0.505929 0.962174 O\n0.474685 0.971318 0.092903 O\n0.502914 0.997680 0.153402 O\n0.500165 0.999639 0.347411 O\n0.500165 0.999639 0.277589 O\n0.526753 0.029308 0.656169 O\n0.496957 0.990654 0.902487 O\n0.513894 0.012327 0.782744 O\n0.526753 0.029308 0.968831 O\n0.688287 0.699484 0.997989 O\n0.705819 0.696422 0.123051 O\n0.701934 0.700756 0.250216 O\n0.701934 0.700756 0.374784 O\n0.705819 0.696422 0.501949 O\n0.688287 0.699484 0.627011 O\n0.692138 0.692298 0.751041 O\n0.692138 0.692298 0.873959 O\n0.801892 0.788925 0.060747 O\n0.789277 0.786367 0.189034 O\n0.784790 0.784479 0.312500 O\n0.789277 0.786367 0.435966 O\n0.801892 0.788925 0.564253 O\n0.786217 0.806865 0.687994 O\n0.811494 0.808659 0.812500 O\n0.786217 0.806865 0.937006 O\n0.992626 0.007374 0.099171 O\n0.000438 0.999562 0.227197 O\n0.008425 0.991575 0.975983 O\n0.028682 0.525315 0.092903 O\n0.000926 0.499583 0.223430 O\n0.000361 0.499835 0.347411 O\n0.002320 0.497086 0.471598 O\n0.986846 0.502198 0.598630 O\n0.009346 0.503043 0.722513 O\n0.987673 0.486106 0.842256 O\n0.970692 0.473247 0.968831 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Nd",
"Ti",
"O"
],
"chemical_system": "Nd-O-Ti",
"density": 5.395720397374392,
"density_atomic": 0.07809742092198937,
"volume": 1920.6780227714983,
"volume_molar": 7.711062271845632,
"formula_full": "Nd22 Ti32 O96",
"formula_reduced": "Nd11Ti16O48",
"formula_anonymous": "A11B16C48",
"energy": -1370.77711838,
"energy_per_atom": -9.138514122533334,
"energy_above_hull": null,
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"energy_uncorrected": -1304.82511838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7425616,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:02.592000Z",
"spacegroup": 38
},
{
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"updated_at": "2021-11-28T01:38:12.861000Z",
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},
{
"id": "mp-667379",
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"nelements": 6,
"elements": [
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],
"chemical_system": "C-Cl-H-Mo-N-P",
"density": 1.1284694628796577,
"density_atomic": 0.07105389686152207,
"volume": 3602.898803691541,
"volume_molar": 8.475454585885183,
"formula_full": "Mo4 P16 H152 C52 N16 Cl16",
"formula_reduced": "MoP4H38C13(NCl)4",
"formula_anonymous": "AB4C4D4E13F38",
"energy": -1361.3843855500002,
"energy_per_atom": -5.317907756054688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1351.56038555,
"band_gap": 2.5373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.492000Z",
"spacegroup": 14
},
{
"id": "mp-1210468",
"created_at": "2022-09-04T14:47:07.443482Z",
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"elements": [
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