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{
"id": "mp-1208759",
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"structure_string": "Sr4 Nd2 Ta2 O12\n1.0\n4.824520 0.000000 -3.390874\n0.000000 6.077152 0.000000\n4.833351 0.000000 6.920097\nSr Nd Ta O\n4 2 2 12\ndirect\n0.011881 0.454404 0.253337 Sr\n0.988119 0.545596 0.746663 Sr\n0.488119 0.954404 0.246663 Sr\n0.511881 0.045596 0.753337 Sr\n0.000000 0.000000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.906086 0.037385 0.228657 O\n0.093914 0.962615 0.771343 O\n0.593914 0.537385 0.271343 O\n0.406086 0.462615 0.728657 O\n0.182929 0.727278 0.056078 O\n0.817071 0.272722 0.943922 O\n0.317071 0.227278 0.443922 O\n0.682929 0.772722 0.556078 O\n0.276009 0.185779 0.044347 O\n0.723991 0.814221 0.955653 O\n0.223991 0.685779 0.455653 O\n0.776009 0.314221 0.544347 O\n",
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{
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{
"id": "mp-1181966",
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"structure_string": "Cd4 I4 O36\n1.0\n13.197796 0.000000 0.000000\n0.000000 5.601757 0.000000\n0.000000 4.446277 8.711636\nCd I O\n4 4 36\ndirect\n0.571717 0.792536 0.816950 Cd\n0.071717 0.207464 0.683050 Cd\n0.428283 0.207464 0.183050 Cd\n0.928283 0.792536 0.316950 Cd\n0.751139 0.773068 0.571546 I\n0.251139 0.226932 0.928454 I\n0.248861 0.226932 0.428454 I\n0.748861 0.773068 0.071546 I\n0.832351 0.975285 0.637461 O\n0.332351 0.024715 0.862539 O\n0.167649 0.024715 0.362539 O\n0.667649 0.975285 0.137461 O\n0.631962 0.976483 0.556289 O\n0.131962 0.023517 0.943711 O\n0.368038 0.023517 0.443711 O\n0.868038 0.976483 0.056289 O\n0.707064 0.539192 0.773403 O\n0.207064 0.460808 0.726597 O\n0.292936 0.460808 0.226597 O\n0.792936 0.539192 0.273403 O\n0.655082 0.578306 0.514938 O\n0.155082 0.421694 0.985062 O\n0.344918 0.421694 0.485062 O\n0.844918 0.578306 0.014938 O\n0.853994 0.527101 0.577945 O\n0.353994 0.472899 0.922055 O\n0.146006 0.472899 0.422055 O\n0.646006 0.527101 0.077945 O\n0.789928 0.995532 0.367131 O\n0.289928 0.004468 0.132869 O\n0.210072 0.004468 0.632869 O\n0.710072 0.995532 0.867131 O\n0.484568 0.701857 0.058987 O\n0.984568 0.298143 0.441013 O\n0.515432 0.298143 0.941013 O\n0.015432 0.701857 0.558987 O\n0.451194 0.615829 0.721996 O\n0.951194 0.384171 0.778004 O\n0.548806 0.384171 0.278004 O\n0.048806 0.615829 0.221996 O\n0.487509 0.221001 0.758964 O\n0.987509 0.778999 0.741036 O\n0.512491 0.778999 0.241036 O\n0.012491 0.221001 0.258964 O\n",
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{
"id": "mp-1185015",
"created_at": "2022-09-04T14:40:28.395677Z",
"structure_string": "K1 Np1 O3\n1.0\n4.297764 0.000000 0.000000\n0.000000 4.297764 0.000000\n0.000000 0.000000 4.297764\nK Np O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Np\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "K1 Np1 O3",
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"spacegroup": 221
},
{
"id": "mp-1215377",
"created_at": "2022-09-04T14:40:28.395129Z",
"structure_string": "Zr12 O3\n1.0\n10.576085 -2.830340 0.000000\n10.576085 2.830340 0.000000\n9.818638 0.000000 4.843422\nZr O\n12 3\ndirect\n0.877082 0.538864 0.206675 Zr\n0.376511 0.034774 0.713219 Zr\n0.538864 0.206675 0.877082 Zr\n0.034774 0.713219 0.376511 Zr\n0.206675 0.877082 0.538864 Zr\n0.713219 0.376511 0.034774 Zr\n0.461136 0.793325 0.122918 Zr\n0.965226 0.286781 0.623489 Zr\n0.122918 0.461136 0.793325 Zr\n0.623489 0.965226 0.286781 Zr\n0.793325 0.122918 0.461136 Zr\n0.286781 0.623489 0.965226 Zr\n0.000000 0.000000 0.000000 O\n0.249769 0.249769 0.249769 O\n0.750231 0.750231 0.750231 O\n",
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"elements": [
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{
"id": "mp-770860",
"created_at": "2022-09-04T14:40:28.392549Z",
"structure_string": "Li4 Mn2 Fe3 P6 W1 O24\n1.0\n8.582733 0.000000 0.000000\n3.830721 7.742967 0.000000\n3.877333 2.450860 7.390013\nLi Mn Fe P W O\n4 2 3 6 1 24\ndirect\n0.254457 0.649578 0.847964 Li\n0.701852 0.355459 0.155419 Li\n0.355765 0.153565 0.707222 Li\n0.152755 0.701985 0.363703 Li\n0.978636 0.002436 0.990156 Mn\n0.513768 0.501507 0.495683 Mn\n0.651294 0.650277 0.645714 Fe\n0.850618 0.851224 0.849741 Fe\n0.346069 0.343413 0.347920 Fe\n0.949680 0.556944 0.252773 P\n0.554547 0.255743 0.946125 P\n0.253992 0.946344 0.556524 P\n0.752208 0.048271 0.454871 P\n0.444324 0.748601 0.051125 P\n0.056905 0.452734 0.753854 P\n0.145677 0.146588 0.149938 W\n0.528753 0.315368 0.100520 O\n0.320679 0.098468 0.528133 O\n0.099397 0.527565 0.323556 O\n0.948050 0.734015 0.088173 O\n0.002183 0.391618 0.187946 O\n0.761515 0.565659 0.397290 O\n0.736725 0.102100 0.922758 O\n0.546109 0.415948 0.767308 O\n0.827165 0.009977 0.599819 O\n0.399225 0.754554 0.572595 O\n0.902375 0.081355 0.253994 O\n0.602962 0.812664 0.001561 O\n0.389011 0.190437 0.994358 O\n0.103784 0.923204 0.745321 O\n0.601368 0.240776 0.431992 O\n0.188677 0.991140 0.397867 O\n0.431505 0.593153 0.240394 O\n0.248229 0.901882 0.091813 O\n0.244269 0.428017 0.597188 O\n0.042913 0.595295 0.821393 O\n0.082158 0.251582 0.902444 O\n0.891130 0.494135 0.704543 O\n0.691258 0.896054 0.481057 O\n0.448011 0.697367 0.902247 O\n",
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{
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"structure_string": "C2 S2\n1.0\n3.564824 0.000000 0.000000\n0.000000 3.564824 0.000000\n0.000000 0.000000 4.126673\nC S\n2 2\ndirect\n0.500000 0.500000 0.000000 C\n0.000000 0.000000 0.000000 C\n0.000000 0.500000 0.159493 S\n0.500000 0.000000 0.840507 S\n",
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{
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"structure_string": "Tl8 Si2 S8\n1.0\n5.881589 6.488429 0.000000\n-5.881589 6.488429 0.000000\n0.000000 3.204056 7.119830\nTl Si S\n8 2 8\ndirect\n0.808293 0.784729 0.076981 Tl\n0.784729 0.808293 0.576981 Tl\n0.423217 0.964864 0.037013 Tl\n0.964864 0.423217 0.537013 Tl\n0.989732 0.262981 0.078138 Tl\n0.262981 0.989732 0.578138 Tl\n0.581098 0.368465 0.007216 Tl\n0.368465 0.581098 0.507216 Tl\n0.202258 0.617470 0.027949 Si\n0.617470 0.202258 0.527949 Si\n0.771029 0.094768 0.699752 S\n0.381324 0.234026 0.704416 S\n0.234026 0.381324 0.204416 S\n0.430571 0.711484 0.843337 S\n0.606626 0.055464 0.356398 S\n0.055464 0.606626 0.856398 S\n0.711484 0.430571 0.343337 S\n0.094768 0.771029 0.199752 S\n",
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{
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"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n8.362488 0.000000 0.000000\n-1.832201 8.188440 0.000000\n-3.119498 -4.111248 8.970205\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.212135 0.468235 0.081499 Na\n0.709378 0.974859 0.080994 Na\n0.984106 0.002121 0.268152 Na\n0.253399 0.733417 0.268532 Na\n0.513043 0.502778 0.736976 Na\n0.012398 0.999496 0.735749 Na\n0.791505 0.521966 0.927393 Na\n0.294046 0.025905 0.913118 Na\n0.356773 0.106617 0.343159 Fe\n0.832373 0.582107 0.346462 Fe\n0.148491 0.412516 0.654542 Fe\n0.648676 0.913173 0.654042 Fe\n0.019538 0.267491 0.423899 P\n0.517477 0.768318 0.424370 P\n0.981244 0.735406 0.573908 P\n0.479555 0.233507 0.577732 P\n0.450257 0.203562 0.063112 C\n0.960320 0.713626 0.064738 C\n0.048513 0.286576 0.934709 C\n0.543686 0.791173 0.934910 C\n0.996273 0.225997 0.075223 O\n0.480384 0.742114 0.075255 O\n0.536059 0.280586 0.125700 O\n0.044707 0.790856 0.129141 O\n0.310027 0.055422 0.155896 O\n0.821135 0.565738 0.156512 O\n0.697655 0.760756 0.323119 O\n0.008327 0.445689 0.329597 O\n0.187481 0.247773 0.318180 O\n0.494165 0.934691 0.325436 O\n0.974652 0.724727 0.429029 O\n0.477489 0.226554 0.432871 O\n0.352779 0.599848 0.469836 O\n0.850912 0.102618 0.469702 O\n0.640029 0.404424 0.536634 O\n0.143012 0.907322 0.526567 O\n0.526978 0.775988 0.567853 O\n0.034324 0.270965 0.566772 O\n0.498911 0.063833 0.675435 O\n0.803073 0.744943 0.675096 O\n0.999415 0.565084 0.672012 O\n0.301529 0.242683 0.679252 O\n0.188157 0.433863 0.841874 O\n0.690072 0.932002 0.841720 O\n0.963422 0.207954 0.872323 O\n0.463745 0.707138 0.872538 O\n0.500145 0.267790 0.923322 O\n0.010691 0.777328 0.925113 O\n",
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{
"id": "mp-680266",
"created_at": "2022-09-04T14:40:28.378179Z",
"structure_string": "Sm20 Br44\n1.0\n36.124038 0.000000 0.000000\n0.000000 7.039533 0.000000\n0.000000 0.011368 7.521249\nSm Br\n20 44\ndirect\n0.555720 0.532358 0.151656 Sm\n0.846361 0.978718 0.279093 Sm\n0.346361 0.021282 0.720907 Sm\n0.444280 0.467642 0.848344 Sm\n0.750000 0.983876 0.668700 Sm\n0.250000 0.016124 0.331300 Sm\n0.345762 0.466223 0.227298 Sm\n0.944280 0.532358 0.151656 Sm\n0.154238 0.466223 0.227298 Sm\n0.250000 0.479685 0.840185 Sm\n0.943516 0.970927 0.653671 Sm\n0.750000 0.520315 0.159815 Sm\n0.845762 0.533777 0.772702 Sm\n0.055720 0.467642 0.848344 Sm\n0.556484 0.970927 0.653671 Sm\n0.654238 0.533777 0.772702 Sm\n0.056484 0.029073 0.346329 Sm\n0.443516 0.029073 0.346329 Sm\n0.653639 0.978718 0.279093 Sm\n0.153639 0.021282 0.720907 Sm\n0.416405 0.672606 0.165520 Br\n0.416708 0.816970 0.662114 Br\n0.201756 0.183613 0.026773 Br\n0.395889 0.316951 0.536511 Br\n0.798244 0.816387 0.973227 Br\n0.916708 0.183030 0.337886 Br\n0.104111 0.316951 0.536511 Br\n0.507920 0.737157 0.890610 Br\n0.829129 0.146468 0.628573 Br\n0.170871 0.853532 0.371427 Br\n0.583292 0.183030 0.337886 Br\n0.701756 0.816387 0.973227 Br\n0.395831 0.175595 0.033437 Br\n0.750000 0.130846 0.308748 Br\n0.250000 0.869154 0.691252 Br\n0.508076 0.765502 0.392068 Br\n0.171457 0.644162 0.881088 Br\n0.007920 0.262843 0.109390 Br\n0.298054 0.307375 0.532178 Br\n0.008076 0.234498 0.607932 Br\n0.670871 0.146468 0.628573 Br\n0.583595 0.327394 0.834480 Br\n0.328543 0.644162 0.881088 Br\n0.798054 0.692625 0.467822 Br\n0.491924 0.234498 0.607932 Br\n0.201946 0.307375 0.532178 Br\n0.492080 0.262843 0.109390 Br\n0.250000 0.613874 0.205254 Br\n0.750000 0.386126 0.794746 Br\n0.992080 0.737157 0.890610 Br\n0.916405 0.327394 0.834480 Br\n0.991924 0.765502 0.392068 Br\n0.671457 0.355838 0.118912 Br\n0.828543 0.355838 0.118912 Br\n0.604169 0.824405 0.966563 Br\n0.329129 0.853532 0.371427 Br\n0.701946 0.692625 0.467822 Br\n0.298244 0.183613 0.026773 Br\n0.895831 0.824405 0.966563 Br\n0.604111 0.683049 0.463489 Br\n0.083292 0.816970 0.662114 Br\n0.104169 0.175595 0.033437 Br\n0.895889 0.683049 0.463489 Br\n0.083595 0.672606 0.165520 Br\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Sm",
"Br"
],
"chemical_system": "Br-Sm",
"density": 5.663237456144896,
"density_atomic": 0.03346184380135181,
"volume": 1912.6262252594252,
"volume_molar": 17.99703804653082,
"formula_full": "Sm20 Br44",
"formula_reduced": "Sm5Br11",
"formula_anonymous": "A5B11",
"energy": -287.67145123999995,
"energy_per_atom": -4.494866425624999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.17545124,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2744125,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.388000Z",
"spacegroup": 11
},
{
"id": "mp-758696",
"created_at": "2022-09-04T14:40:28.373592Z",
"structure_string": "Li4 Cu4 F14\n1.0\n-5.197832 0.000000 0.000000\n-0.411626 -6.703413 0.000000\n1.981092 2.637292 7.857169\nLi Cu F\n4 4 14\ndirect\n0.679873 0.242693 0.905769 Li\n0.134134 0.010915 0.740316 Li\n0.865866 0.989085 0.259684 Li\n0.320127 0.757307 0.094231 Li\n0.709604 0.715481 0.818660 Cu\n0.184874 0.479416 0.667598 Cu\n0.815126 0.520584 0.332402 Cu\n0.290396 0.284519 0.181340 Cu\n0.363681 0.183119 0.954541 F\n0.057655 0.622901 0.897813 F\n0.549765 0.432342 0.777066 F\n0.067928 0.208618 0.623144 F\n0.342851 0.754097 0.705744 F\n0.826134 0.979328 0.815528 F\n0.821709 0.584922 0.590085 F\n0.178291 0.415078 0.409915 F\n0.173866 0.020672 0.184472 F\n0.657149 0.245903 0.294256 F\n0.932072 0.791382 0.376856 F\n0.450235 0.567658 0.222934 F\n0.942345 0.377099 0.102187 F\n0.636319 0.816881 0.045459 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.3234290720831083,
"density_atomic": 0.08035971180506002,
"volume": 273.76902562030745,
"volume_molar": 7.493980036425172,
"formula_full": "Li4 Cu4 F14",
"formula_reduced": "Li2Cu2F7",
"formula_anonymous": "A2B2C7",
"energy": -100.72612962000002,
"energy_per_atom": -4.578460437272728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.25812962,
"band_gap": 0.0322,
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"is_magnetic": true,
"total_magnetization": 6.0003854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.862000Z",
"spacegroup": 2
},
{
"id": "mp-1220379",
"created_at": "2022-09-04T14:40:28.373253Z",
"structure_string": "Nb2 Rh4\n1.0\n2.817576 0.000000 0.000000\n0.000000 4.840372 0.000000\n0.000000 1.461116 6.784274\nNb Rh\n2 4\ndirect\n0.000000 0.233000 0.326487 Nb\n0.000000 0.767000 0.673513 Nb\n0.500000 0.730592 0.334702 Rh\n0.500000 0.269408 0.665298 Rh\n0.500000 0.500000 0.000000 Rh\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Nb",
"Rh"
],
"chemical_system": "Nb-Rh",
"density": 10.72214869139122,
"density_atomic": 0.06484753785486655,
"volume": 92.52471564037529,
"volume_molar": 9.28661435608856,
"formula_full": "Nb2 Rh4",
"formula_reduced": "NbRh2",
"formula_anonymous": "AB2",
"energy": -51.68547044,
"energy_per_atom": -8.614245073333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.68547044,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0002514,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.517000Z",
"spacegroup": 10
}
]
}