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{
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{
"id": "mp-1216263",
"created_at": "2022-09-04T14:42:19.851760Z",
"structure_string": "Y1 Fe10 W2\n1.0\n0.000000 0.000000 4.690462\n-4.261385 4.266557 2.345231\n-4.261385 -4.266557 -2.345231\nY Fe W\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.723456 0.776544 0.223456 Fe\n0.276544 0.223456 0.776544 Fe\n0.500000 0.779343 0.779343 Fe\n0.500000 0.220657 0.220657 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.630893 0.369107 0.630893 Fe\n0.369107 0.630893 0.369107 Fe\n0.000000 0.353597 0.353597 W\n0.000000 0.646403 0.646403 W\n",
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{
"id": "mp-30499",
"created_at": "2022-09-04T14:42:19.961598Z",
"structure_string": "Th12 Cd14\n1.0\n6.040969 0.000000 0.000000\n0.000000 9.939217 0.000000\n0.000000 0.000000 11.690004\nTh Cd\n12 14\ndirect\n0.000000 0.656527 0.956584 Th\n0.000000 0.343473 0.043416 Th\n0.000000 0.156527 0.543416 Th\n0.000000 0.843473 0.456584 Th\n0.500000 0.832075 0.913990 Th\n0.500000 0.167925 0.086010 Th\n0.500000 0.332075 0.586010 Th\n0.500000 0.667925 0.413990 Th\n0.500000 0.450407 0.873703 Th\n0.500000 0.549593 0.126297 Th\n0.500000 0.950407 0.626297 Th\n0.500000 0.049593 0.373703 Th\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.000000 0.903326 0.752520 Cd\n0.000000 0.096674 0.247480 Cd\n0.000000 0.403326 0.747480 Cd\n0.000000 0.596674 0.252520 Cd\n0.743944 0.154841 0.819209 Cd\n0.743944 0.845159 0.180791 Cd\n0.256056 0.654841 0.680791 Cd\n0.256056 0.345159 0.319209 Cd\n0.256056 0.845159 0.180791 Cd\n0.256056 0.154841 0.819209 Cd\n0.743944 0.345159 0.319209 Cd\n0.743944 0.654841 0.680791 Cd\n",
"nsites": 26,
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"updated_at": "2021-11-28T01:35:43.429000Z",
"spacegroup": 55
},
{
"id": "mp-765511",
"created_at": "2022-09-04T14:42:19.963878Z",
"structure_string": "Li12 V2 O10 F2\n1.0\n-5.557069 0.000000 0.000000\n2.772022 4.885772 0.000000\n-0.015795 -0.029954 -10.728513\nLi V O F\n12 2 10 2\ndirect\n0.360876 0.322351 0.743152 Li\n0.646793 0.327790 0.428527 Li\n0.680466 0.329062 0.911480 Li\n0.974964 0.703800 0.761505 Li\n0.646256 0.985629 0.746896 Li\n0.985410 0.380148 0.635781 Li\n0.322064 0.957077 0.240950 Li\n0.987151 0.338352 0.250008 Li\n0.335486 0.657349 0.411037 Li\n0.322898 0.660818 0.928361 Li\n0.381534 0.392297 0.136169 Li\n0.707895 0.724550 0.260864 Li\n0.994196 0.997672 0.000837 V\n0.001706 0.996053 0.500444 V\n0.005465 0.020849 0.664776 O\n0.291498 0.994230 0.442640 O\n0.711971 0.704283 0.447781 O\n0.697015 0.341037 0.733504 O\n0.001562 0.710459 0.947765 O\n0.988865 0.291626 0.452810 O\n0.341450 0.641301 0.233177 O\n0.296225 0.297389 0.952815 O\n0.696894 0.986280 0.944000 O\n0.017952 0.020670 0.165154 O\n0.645065 0.336002 0.234054 F\n0.305970 0.644302 0.733707 F\n",
"nsites": 26,
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"elements": [
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"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.1843253498974535,
"density_atomic": 0.08925957828080319,
"volume": 291.28526597118986,
"volume_molar": 6.746772588432859,
"formula_full": "Li12 V2 O10 F2",
"formula_reduced": "Li6VO5F",
"formula_anonymous": "ABC5D6",
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},
{
"id": "mp-1200227",
"created_at": "2022-09-04T14:42:19.984542Z",
"structure_string": "Li4 Si16 H108 C36 O12\n1.0\n16.537349 0.000000 0.000000\n0.000000 9.955833 0.000000\n0.000000 3.212061 12.711910\nLi Si H C O\n4 16 108 36 12\ndirect\n0.249079 0.293560 0.923847 Li\n0.749079 0.706440 0.576153 Li\n0.750921 0.706440 0.076153 Li\n0.250921 0.293560 0.423847 Li\n0.128373 0.235741 0.110699 Si\n0.628373 0.764259 0.389301 Si\n0.871627 0.764259 0.889301 Si\n0.371627 0.235741 0.610699 Si\n0.283248 0.495944 0.064833 Si\n0.783248 0.504056 0.435167 Si\n0.716752 0.504056 0.935167 Si\n0.216752 0.495944 0.564833 Si\n0.335380 0.139321 0.129899 Si\n0.835380 0.860679 0.370101 Si\n0.664620 0.860679 0.870101 Si\n0.164620 0.139321 0.629899 Si\n0.247991 0.290682 0.188596 Si\n0.747991 0.709318 0.311404 Si\n0.752009 0.709318 0.811404 Si\n0.252009 0.290682 0.688596 Si\n0.044016 0.437893 0.131253 H\n0.544016 0.562107 0.368747 H\n0.955984 0.562107 0.868747 H\n0.455984 0.437893 0.631253 H\n0.029115 0.288974 0.236466 H\n0.529115 0.711026 0.263534 H\n0.970885 0.711026 0.763534 H\n0.470885 0.288974 0.736466 H\n0.980994 0.299108 0.114231 H\n0.480994 0.700892 0.385769 H\n0.019006 0.700892 0.885769 H\n0.519006 0.299108 0.614231 H\n0.040310 0.031136 0.112451 H\n0.540310 0.968864 0.387549 H\n0.959690 0.968864 0.887549 H\n0.459690 0.031136 0.612451 H\n0.102037 0.999560 0.226588 H\n0.602037 0.000440 0.273412 H\n0.897963 0.000440 0.773412 H\n0.397963 0.999560 0.726588 H\n0.144685 0.988375 0.104028 H\n0.644685 0.011625 0.395972 H\n0.855315 0.011625 0.895972 H\n0.355315 0.988375 0.604028 H\n0.223346 0.724808 0.974499 H\n0.723346 0.275192 0.525501 H\n0.776654 0.275192 0.025501 H\n0.276654 0.724808 0.474499 H\n0.192416 0.674962 0.108016 H\n0.692416 0.325038 0.391984 H\n0.807584 0.325038 0.891984 H\n0.307584 0.674962 0.608016 H\n0.146331 0.596918 0.013531 H\n0.646331 0.403082 0.486469 H\n0.853669 0.403082 0.986469 H\n0.353669 0.596918 0.513531 H\n0.428252 0.507662 0.120856 H\n0.928252 0.492338 0.379144 H\n0.571748 0.492338 0.879144 H\n0.071748 0.507662 0.620856 H\n0.363024 0.608399 0.180277 H\n0.863024 0.391601 0.319723 H\n0.636976 0.391601 0.819723 H\n0.136976 0.608399 0.680277 H\n0.394155 0.673667 0.047890 H\n0.894155 0.326333 0.452110 H\n0.605845 0.326333 0.952110 H\n0.105845 0.673667 0.547890 H\n0.482257 0.110156 0.096042 H\n0.982257 0.889844 0.403958 H\n0.517743 0.889844 0.903958 H\n0.017743 0.110156 0.596042 H\n0.468927 0.208782 0.190665 H\n0.968927 0.791218 0.309335 H\n0.531073 0.791218 0.809335 H\n0.031073 0.208782 0.690665 H\n0.453094 0.288132 0.054537 H\n0.953094 0.711868 0.445463 H\n0.546906 0.711868 0.945463 H\n0.046906 0.288132 0.554537 H\n0.275121 0.909613 0.222910 H\n0.775121 0.090387 0.277090 H\n0.724879 0.090387 0.777090 H\n0.224879 0.909613 0.722910 H\n0.351429 0.964834 0.299254 H\n0.851429 0.035166 0.200746 H\n0.648571 0.035166 0.700746 H\n0.148571 0.964834 0.799254 H\n0.379748 0.890466 0.195027 H\n0.879748 0.109534 0.304973 H\n0.620252 0.109534 0.804973 H\n0.120252 0.890466 0.695027 H\n0.009921 0.282181 0.946539 H\n0.509921 0.717819 0.553461 H\n0.990079 0.717819 0.053461 H\n0.490079 0.282181 0.446539 H\n0.069985 0.168825 0.891314 H\n0.569985 0.831175 0.608686 H\n0.930015 0.831175 0.108686 H\n0.430015 0.168825 0.391314 H\n0.072731 0.352158 0.835385 H\n0.572731 0.647842 0.664615 H\n0.927269 0.647842 0.164615 H\n0.427269 0.352158 0.335385 H\n0.298374 0.654813 0.832492 H\n0.798374 0.345187 0.667508 H\n0.701626 0.345187 0.167508 H\n0.201626 0.654813 0.332492 H\n0.351439 0.518161 0.794414 H\n0.851439 0.481839 0.705586 H\n0.648561 0.481839 0.205586 H\n0.148561 0.518161 0.294414 H\n0.396935 0.605006 0.884431 H\n0.896935 0.394994 0.615569 H\n0.603065 0.394994 0.115569 H\n0.103065 0.605006 0.384431 H\n0.400935 0.073228 0.915928 H\n0.900935 0.926772 0.584072 H\n0.599065 0.926772 0.084072 H\n0.099065 0.073228 0.415928 H\n0.303249 0.004739 0.898561 H\n0.803249 0.995261 0.601439 H\n0.696751 0.995261 0.101439 H\n0.196751 0.004739 0.398561 H\n0.360881 0.931401 0.014115 H\n0.860881 0.068599 0.485885 H\n0.639119 0.068599 0.985885 H\n0.139119 0.931401 0.514115 H\n0.068294 0.271238 0.909536 C\n0.568294 0.728762 0.590464 C\n0.931706 0.728762 0.090464 C\n0.431706 0.271238 0.409536 C\n0.339568 0.566055 0.860093 C\n0.839568 0.433945 0.639907 C\n0.660432 0.433945 0.139907 C\n0.160432 0.566055 0.360093 C\n0.345260 0.028491 0.956835 C\n0.845260 0.971509 0.543165 C\n0.654740 0.971509 0.043165 C\n0.154740 0.028491 0.456835 C\n0.037086 0.324627 0.150703 C\n0.537086 0.675373 0.349297 C\n0.962914 0.675373 0.849297 C\n0.462914 0.324627 0.650703 C\n0.101531 0.045568 0.141328 C\n0.601531 0.954432 0.358672 C\n0.898469 0.954432 0.858672 C\n0.398469 0.045568 0.641328 C\n0.203525 0.636020 0.037667 C\n0.703525 0.363980 0.462333 C\n0.796475 0.363980 0.962333 C\n0.296475 0.636020 0.537667 C\n0.376348 0.578739 0.106483 C\n0.876348 0.421261 0.393517 C\n0.623652 0.421261 0.893517 C\n0.123652 0.578739 0.606483 C\n0.445318 0.192095 0.116359 C\n0.945318 0.807905 0.383641 C\n0.554682 0.807905 0.883641 C\n0.054682 0.192095 0.616359 C\n0.335002 0.958571 0.219174 C\n0.835002 0.041429 0.280826 C\n0.664998 0.041429 0.780826 C\n0.164998 0.958571 0.719174 C\n0.135165 0.287542 0.975276 O\n0.635165 0.712458 0.524724 O\n0.864835 0.712458 0.024724 O\n0.364835 0.287542 0.475276 O\n0.304375 0.462667 0.944285 O\n0.804375 0.537333 0.555715 O\n0.695625 0.537333 0.055715 O\n0.195625 0.462667 0.444285 O\n0.306375 0.124587 0.006534 O\n0.806375 0.875413 0.493466 O\n0.693625 0.875413 0.993466 O\n0.193625 0.124587 0.506534 O\n",
"nsites": 176,
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"elements": [
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"H",
"C",
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],
"chemical_system": "C-H-Li-O-Si",
"density": 0.9603113329848705,
"density_atomic": 0.08409271292967031,
"volume": 2092.9280774565445,
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"formula_full": "Li4 Si16 H108 C36 O12",
"formula_reduced": "LiSi4H27(C3O)3",
"formula_anonymous": "AB3C4D9E27",
"energy": -924.04686113,
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"spacegroup": 14
},
{
"id": "mp-1207758",
"created_at": "2022-09-04T14:42:19.992940Z",
"structure_string": "Y10 Ni4 Sb2\n1.0\n-3.825282 3.825282 6.812616\n3.825282 -3.825282 6.812616\n3.825282 3.825282 -6.812616\nY Ni Sb\n10 4 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.795585 0.295585 0.816593 Y\n0.204415 0.704415 0.183407 Y\n0.478992 0.978992 0.183407 Y\n0.295585 0.478992 0.500000 Y\n0.021008 0.204415 0.500000 Y\n0.521008 0.021008 0.816593 Y\n0.704415 0.521008 0.500000 Y\n0.978992 0.795585 0.500000 Y\n0.127513 0.627513 0.755025 Ni\n0.872487 0.372487 0.244975 Ni\n0.627513 0.872487 0.500000 Ni\n0.372487 0.127513 0.500000 Ni\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n",
"nsites": 16,
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"elements": [
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],
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"density": 5.69414659963842,
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"volume": 398.7501094530531,
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"formula_full": "Y10 Ni4 Sb2",
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"energy": -105.00774114,
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"spacegroup": 140
},
{
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"id": "mp-605239",
"created_at": "2022-09-04T14:42:19.540142Z",
"structure_string": "K2 Ca8 Si16 H32 O56 F2\n1.0\n9.968225 0.000000 0.000000\n0.000000 9.968225 0.000000\n0.000000 0.000000 12.422813\nK Ca Si H O F\n2 8 16 32 56 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.709951 0.704130 0.000000 Ca\n0.204130 0.209951 0.500000 Ca\n0.295870 0.709951 0.000000 Ca\n0.209951 0.795870 0.500000 Ca\n0.795870 0.790049 0.500000 Ca\n0.290049 0.295870 0.000000 Ca\n0.790049 0.204130 0.500000 Ca\n0.704130 0.290049 0.000000 Ca\n0.543456 0.713853 0.243308 Si\n0.786147 0.956544 0.256692 Si\n0.713853 0.456544 0.243308 Si\n0.043456 0.786147 0.743308 Si\n0.786147 0.956544 0.743308 Si\n0.713853 0.456544 0.756692 Si\n0.956544 0.213853 0.256692 Si\n0.543456 0.713853 0.756692 Si\n0.213853 0.043456 0.743308 Si\n0.956544 0.213853 0.743308 Si\n0.213853 0.043456 0.256692 Si\n0.456544 0.286147 0.756692 Si\n0.043456 0.786147 0.256692 Si\n0.286147 0.543456 0.756692 Si\n0.286147 0.543456 0.243308 Si\n0.456544 0.286147 0.243308 Si\n0.898522 0.435247 0.600316 H\n0.435247 0.101478 0.399684 H\n0.410964 0.677809 0.469114 H\n0.398522 0.064753 0.899684 H\n0.822191 0.089036 0.030886 H\n0.910964 0.822191 0.030886 H\n0.435247 0.101478 0.600316 H\n0.589036 0.322191 0.469114 H\n0.564753 0.898522 0.600316 H\n0.822191 0.089036 0.969114 H\n0.101478 0.564753 0.399684 H\n0.177809 0.910964 0.969114 H\n0.064753 0.601478 0.100316 H\n0.677809 0.589036 0.530886 H\n0.089036 0.177809 0.969114 H\n0.398522 0.064753 0.100316 H\n0.910964 0.822191 0.969114 H\n0.322191 0.410964 0.469114 H\n0.935247 0.398522 0.899684 H\n0.601478 0.935247 0.899684 H\n0.898522 0.435247 0.399684 H\n0.564753 0.898522 0.399684 H\n0.677809 0.589036 0.469114 H\n0.101478 0.564753 0.600316 H\n0.322191 0.410964 0.530886 H\n0.935247 0.398522 0.100316 H\n0.601478 0.935247 0.100316 H\n0.064753 0.601478 0.899684 H\n0.589036 0.322191 0.530886 H\n0.410964 0.677809 0.530886 H\n0.177809 0.910964 0.030886 H\n0.089036 0.177809 0.030886 H\n0.023796 0.776382 0.387787 O\n0.661620 0.607715 0.717557 O\n0.838380 0.107715 0.782443 O\n0.698200 0.938786 0.111785 O\n0.223618 0.023796 0.387787 O\n0.476204 0.276382 0.112213 O\n0.198200 0.561214 0.611785 O\n0.276382 0.523796 0.887787 O\n0.661620 0.607715 0.282443 O\n0.938786 0.301800 0.111785 O\n0.976204 0.223618 0.612213 O\n0.373916 0.126084 0.750000 O\n0.723618 0.476204 0.887787 O\n0.061214 0.698200 0.888215 O\n0.976204 0.223618 0.387787 O\n0.126084 0.626084 0.750000 O\n0.523796 0.723618 0.112213 O\n0.873916 0.373916 0.250000 O\n0.373916 0.126084 0.250000 O\n0.873916 0.373916 0.750000 O\n0.223618 0.023796 0.612213 O\n0.392285 0.661620 0.717557 O\n0.161620 0.892285 0.782443 O\n0.338380 0.392285 0.717557 O\n0.838380 0.107715 0.217557 O\n0.161620 0.892285 0.217557 O\n0.938786 0.301800 0.888215 O\n0.023796 0.776382 0.612213 O\n0.698200 0.938786 0.888215 O\n0.061214 0.698200 0.111785 O\n0.301800 0.061214 0.888215 O\n0.626084 0.873916 0.250000 O\n0.126084 0.626084 0.250000 O\n0.392285 0.661620 0.282443 O\n0.776382 0.976204 0.387787 O\n0.626084 0.873916 0.750000 O\n0.801800 0.438786 0.611785 O\n0.301800 0.061214 0.111785 O\n0.523796 0.723618 0.887787 O\n0.198200 0.561214 0.388215 O\n0.892285 0.838380 0.217557 O\n0.892285 0.838380 0.782443 O\n0.438786 0.198200 0.388215 O\n0.561214 0.801800 0.611785 O\n0.607715 0.338380 0.282443 O\n0.723618 0.476204 0.112213 O\n0.107715 0.161620 0.217557 O\n0.338380 0.392285 0.282443 O\n0.107715 0.161620 0.782443 O\n0.276382 0.523796 0.112213 O\n0.438786 0.198200 0.611785 O\n0.607715 0.338380 0.717557 O\n0.776382 0.976204 0.612213 O\n0.476204 0.276382 0.887787 O\n0.561214 0.801800 0.388215 O\n0.801800 0.438786 0.388215 O\n0.500000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
"nsites": 116,
"nelements": 6,
"elements": [
"K",
"Ca",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Ca-F-H-K-O-Si",
"density": 2.440776040022299,
"density_atomic": 0.09397284538486662,
"volume": 1234.3991450394096,
"volume_molar": 6.408383970216362,
"formula_full": "K2 Ca8 Si16 H32 O56 F2",
"formula_reduced": "KCa4Si8H16O28F",
"formula_anonymous": "ABC4D8E16F28",
"energy": -708.30572329,
"energy_per_atom": -6.106083821465517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.90972329,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.936000Z",
"spacegroup": 128
}
]
}