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{
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{
"id": "mp-1212400",
"created_at": "2022-09-04T14:46:09.344146Z",
"structure_string": "K8 V4 Cu4 Se8\n1.0\n5.815938 0.000000 0.000000\n2.907969 6.891806 0.000000\n2.907969 0.000000 19.302611\nK V Cu Se\n8 4 4 8\ndirect\n0.676153 0.272692 0.592921 K\n0.730926 0.727308 0.592921 K\n0.051155 0.272692 0.407079 K\n0.073847 0.227308 0.907079 K\n0.541766 0.727308 0.407079 K\n0.019074 0.772692 0.907079 K\n0.698845 0.227308 0.092921 K\n0.208234 0.772692 0.092921 K\n0.875000 0.250000 0.250000 V\n0.875000 0.750000 0.250000 V\n0.875000 0.250000 0.750000 V\n0.375000 0.750000 0.750000 V\n0.375000 0.250000 0.250000 Cu\n0.375000 0.750000 0.250000 Cu\n0.375000 0.250000 0.750000 Cu\n0.875000 0.750000 0.750000 Cu\n0.178247 0.253680 0.151438 Se\n0.670315 0.746320 0.151438 Se\n0.568073 0.253680 0.848562 Se\n0.571753 0.246320 0.348562 Se\n0.583365 0.746320 0.848562 Se\n0.079685 0.753680 0.348562 Se\n0.181927 0.246320 0.651438 Se\n0.166635 0.753680 0.651438 Se\n",
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"Cu",
"Se"
],
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"formula_full": "K8 V4 Cu4 Se8",
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"formula_anonymous": "ABC2D2",
"energy": -96.75777133,
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"spacegroup": 70
},
{
"id": "mp-776752",
"created_at": "2022-09-04T14:46:09.350475Z",
"structure_string": "Li4 Mn2 Fe3 Sb1 P6 O24\n1.0\n8.457093 0.000000 0.000000\n3.649777 7.730493 0.000000\n3.620139 2.366572 7.389405\nLi Mn Fe Sb P O\n4 2 3 1 6 24\ndirect\n0.749173 0.142655 0.355944 Li\n0.283734 0.840748 0.647376 Li\n0.643167 0.280092 0.840321 Li\n0.841886 0.644380 0.287591 Li\n0.013857 0.001243 0.996634 Mn\n0.485210 0.506841 0.500187 Mn\n0.148381 0.150698 0.146337 Fe\n0.347781 0.348439 0.346538 Fe\n0.660268 0.659524 0.662638 Fe\n0.841310 0.834963 0.842510 Sb\n0.071781 0.747108 0.430715 P\n0.430681 0.072980 0.747940 P\n0.746202 0.431705 0.070086 P\n0.250454 0.542557 0.949853 P\n0.551098 0.949876 0.251708 P\n0.941223 0.247660 0.544055 P\n0.108837 0.308603 0.487752 O\n0.323673 0.499131 0.104374 O\n0.068003 0.904848 0.251892 O\n0.534259 0.102264 0.314973 O\n0.067817 0.805637 0.581564 O\n0.254036 0.590131 0.407819 O\n0.244593 0.087986 0.893394 O\n0.426173 0.249506 0.581735 O\n0.171288 0.398568 0.985213 O\n0.593910 0.409085 0.257100 O\n0.103810 0.742126 0.927643 O\n0.393766 0.997961 0.183484 O\n0.581138 0.062980 0.814419 O\n0.890673 0.241256 0.087914 O\n0.404020 0.563026 0.761771 O\n0.810746 0.580280 0.062214 O\n0.562619 0.763065 0.408326 O\n0.747905 0.917755 0.103291 O\n0.756628 0.406282 0.568081 O\n0.953845 0.175929 0.402501 O\n0.477771 0.904191 0.691698 O\n0.927916 0.100805 0.740909 O\n0.687537 0.477171 0.904389 O\n0.902829 0.686944 0.480110 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P-Sb",
"density": 3.42612617151457,
"density_atomic": 0.08279845319383707,
"volume": 483.10081235886327,
"volume_molar": 7.2732527332385555,
"formula_full": "Li4 Mn2 Fe3 Sb1 P6 O24",
"formula_reduced": "Li4Mn2Fe3Sb(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -303.21879072,
"energy_per_atom": -7.580469768,
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"energy_uncorrected": -276.62679072,
"band_gap": 1.1098999999999997,
"is_gap_direct": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.155000Z",
"spacegroup": 1
},
{
"id": "mp-1076273",
"created_at": "2022-09-04T14:46:09.356396Z",
"structure_string": "Sr16 Ca16 Co24 Cu8 O80\n1.0\n0.030168 -0.012027 10.759743\n11.030823 0.004855 0.030942\n-5.522772 15.627573 -5.411830\nSr Ca Co Cu O\n16 16 24 8 80\ndirect\n0.304473 0.557702 0.619377 Sr\n0.808693 0.061718 0.612605 Sr\n0.810113 0.557878 0.617497 Sr\n0.189813 0.435625 0.383012 Sr\n0.196160 0.446631 0.885770 Sr\n0.688045 0.433855 0.382882 Sr\n0.696007 0.936580 0.381338 Sr\n0.700536 0.936606 0.892784 Sr\n0.063644 0.304113 0.616096 Sr\n0.057377 0.808233 0.618458 Sr\n0.561737 0.306224 0.614645 Sr\n0.556842 0.798293 0.611574 Sr\n0.441150 0.193743 0.380630 Sr\n0.441993 0.197960 0.885439 Sr\n0.944369 0.194577 0.384465 Sr\n0.948577 0.192016 0.886468 Sr\n0.306413 0.065237 0.109760 Ca\n0.308238 0.065364 0.608669 Ca\n0.300617 0.566610 0.108094 Ca\n0.799644 0.066009 0.108920 Ca\n0.804955 0.568471 0.111132 Ca\n0.194110 0.928986 0.385438 Ca\n0.198809 0.936555 0.896938 Ca\n0.699583 0.439956 0.894040 Ca\n0.057357 0.288416 0.109121 Ca\n0.058120 0.792643 0.109046 Ca\n0.545632 0.294271 0.106633 Ca\n0.546568 0.795674 0.107912 Ca\n0.433363 0.704612 0.384826 Ca\n0.444983 0.705512 0.894967 Ca\n0.940569 0.706759 0.387103 Ca\n0.948555 0.706928 0.895633 Ca\n0.009664 0.000293 0.002703 Co\n0.010165 0.003632 0.506060 Co\n0.006046 0.499704 0.001663 Co\n0.000662 0.499066 0.500610 Co\n0.502365 0.999686 0.001617 Co\n0.494939 0.996826 0.488814 Co\n0.503926 0.501841 0.002698 Co\n0.499796 0.499343 0.502147 Co\n0.254585 0.252138 0.000879 Co\n0.253289 0.249074 0.500663 Co\n0.254417 0.752633 0.004374 Co\n0.252615 0.751524 0.505331 Co\n0.760933 0.258647 0.013506 Co\n0.754223 0.250752 0.502132 Co\n0.757201 0.749898 0.002707 Co\n0.749646 0.748223 0.499275 Co\n0.104724 0.085396 0.244608 Co\n0.104585 0.596725 0.244657 Co\n0.610330 0.088259 0.241797 Co\n0.608526 0.090999 0.750375 Co\n0.604577 0.594325 0.244393 Co\n0.354410 0.409012 0.243493 Co\n0.853663 0.409399 0.246273 Co\n0.862579 0.897163 0.241511 Co\n0.124608 0.094219 0.754870 Cu\n0.117160 0.612640 0.756549 Cu\n0.619709 0.601960 0.757033 Cu\n0.378001 0.405389 0.755186 Cu\n0.346163 0.899223 0.243606 Cu\n0.362799 0.889677 0.754518 Cu\n0.866465 0.408142 0.758681 Cu\n0.865219 0.896132 0.752471 Cu\n0.125488 0.108363 0.490977 O\n0.133509 0.124964 0.994234 O\n0.109210 0.616034 0.489689 O\n0.124746 0.629418 0.990651 O\n0.620961 0.113479 0.491167 O\n0.632693 0.134979 0.994936 O\n0.607942 0.614308 0.488266 O\n0.630371 0.631870 0.992710 O\n0.129752 0.385951 0.015987 O\n0.130093 0.370191 0.505858 O\n0.129072 0.883028 0.010856 O\n0.132722 0.866581 0.499879 O\n0.632978 0.392489 0.015578 O\n0.628650 0.371330 0.502237 O\n0.630214 0.887381 0.014669 O\n0.627890 0.863993 0.495691 O\n0.369260 0.123436 0.491257 O\n0.379071 0.114759 0.992530 O\n0.364486 0.628885 0.491641 O\n0.383268 0.620516 0.996132 O\n0.875423 0.124956 0.494754 O\n0.884373 0.114482 0.999406 O\n0.863476 0.628139 0.491440 O\n0.877529 0.608925 0.991392 O\n0.380262 0.383003 0.015200 O\n0.378709 0.384496 0.502632 O\n0.379296 0.879885 0.014580 O\n0.386699 0.890380 0.510810 O\n0.878458 0.376162 0.014568 O\n0.879666 0.384493 0.503253 O\n0.881778 0.873589 0.014718 O\n0.887320 0.884109 0.503363 O\n0.099970 0.097477 0.141599 O\n0.097641 0.083035 0.638163 O\n0.081808 0.602269 0.138094 O\n0.068207 0.589218 0.638581 O\n0.588871 0.104619 0.137809 O\n0.598112 0.102011 0.648389 O\n0.585789 0.606667 0.139972 O\n0.572810 0.579949 0.638410 O\n0.428917 0.404502 0.350803 O\n0.450670 0.412801 0.868863 O\n0.425714 0.910873 0.361318 O\n0.447511 0.904701 0.867928 O\n0.929645 0.406800 0.354475 O\n0.943653 0.407164 0.868879 O\n0.941274 0.897579 0.349940 O\n0.944762 0.909732 0.867982 O\n0.342393 0.289433 0.141122 O\n0.333666 0.295155 0.640423 O\n0.318619 0.787436 0.129713 O\n0.316149 0.796021 0.638030 O\n0.845841 0.288926 0.143171 O\n0.831815 0.312637 0.643062 O\n0.845496 0.782445 0.137097 O\n0.813812 0.800555 0.634600 O\n0.181601 0.195169 0.352069 O\n0.191070 0.213750 0.865857 O\n0.196094 0.702382 0.351528 O\n0.205715 0.711986 0.871578 O\n0.685956 0.189411 0.351824 O\n0.690022 0.212774 0.852504 O\n0.697129 0.695865 0.351722 O\n0.707428 0.704903 0.868430 O\n0.436671 0.048597 0.237799 O\n0.439649 0.060241 0.743075 O\n0.423422 0.574093 0.245611 O\n0.453126 0.572439 0.764345 O\n0.923587 0.059171 0.237723 O\n0.951634 0.043111 0.748101 O\n0.925088 0.571285 0.248085 O\n0.950531 0.572625 0.765448 O\n0.172485 0.432194 0.238074 O\n0.211177 0.463928 0.749742 O\n0.163389 0.921736 0.246447 O\n0.200163 0.940086 0.766274 O\n0.670828 0.428355 0.236844 O\n0.698664 0.445129 0.761544 O\n0.681770 0.926216 0.235922 O\n0.681257 0.942283 0.753498 O\n",
"nsites": 144,
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"elements": [
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"Ca",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr",
"density": 4.697536651826083,
"density_atomic": 0.0776541790304052,
"volume": 1854.3754089991392,
"volume_molar": 7.755076204774575,
"formula_full": "Sr16 Ca16 Co24 Cu8 O80",
"formula_reduced": "Sr2Ca2Co3CuO10",
"formula_anonymous": "AB2C2D3E10",
"energy": -956.76293909,
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"updated_at": "2021-11-28T01:37:19.806000Z",
"spacegroup": 1
},
{
"id": "mp-1196247",
"created_at": "2022-09-04T14:46:09.365555Z",
"structure_string": "Ba12 Sm3 Ru9 O36\n1.0\n5.178441 2.987685 -0.118430\n5.178441 -2.987685 -0.118430\n-0.036422 0.000000 -29.767024\nBa Sm Ru O\n12 3 9 36\ndirect\n0.667758 0.667758 0.536868 Ba\n0.332242 0.332242 0.463132 Ba\n0.658170 0.658170 0.383497 Ba\n0.341830 0.341830 0.616503 Ba\n0.993920 0.993920 0.282623 Ba\n0.006080 0.006080 0.717377 Ba\n0.668427 0.668427 0.796997 Ba\n0.331573 0.331573 0.203003 Ba\n0.001444 0.001444 0.130752 Ba\n0.998556 0.998556 0.869248 Ba\n0.670739 0.670739 0.949583 Ba\n0.329261 0.329261 0.050417 Ba\n0.677630 0.677630 0.666984 Sm\n0.322370 0.322370 0.333016 Sm\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Ru\n0.986859 0.986859 0.414292 Ru\n0.013141 0.013141 0.585708 Ru\n0.660539 0.660539 0.251605 Ru\n0.339461 0.339461 0.748395 Ru\n0.671049 0.671049 0.166419 Ru\n0.328952 0.328952 0.833581 Ru\n0.658678 0.658678 0.080573 Ru\n0.341322 0.341322 0.919427 Ru\n0.838760 0.838760 0.461841 O\n0.161240 0.161240 0.538159 O\n0.863505 0.863505 0.625448 O\n0.136495 0.136495 0.374552 O\n0.495176 0.495176 0.284991 O\n0.504824 0.504824 0.715009 O\n0.177354 0.177354 0.791219 O\n0.822646 0.822646 0.208781 O\n0.512132 0.512132 0.128267 O\n0.487868 0.487868 0.871733 O\n0.197817 0.197817 0.962529 O\n0.802183 0.802183 0.037471 O\n0.302040 0.837533 0.456023 O\n0.837533 0.302040 0.456023 O\n0.697960 0.162467 0.543977 O\n0.162467 0.697960 0.543977 O\n0.331913 0.860831 0.620370 O\n0.860831 0.331913 0.620370 O\n0.668087 0.139169 0.379630 O\n0.139169 0.668087 0.379630 O\n0.501404 0.036490 0.710638 O\n0.036490 0.501404 0.710638 O\n0.498596 0.963510 0.289362 O\n0.963510 0.498596 0.289362 O\n0.643329 0.168111 0.792160 O\n0.168111 0.643329 0.792160 O\n0.356671 0.831889 0.207840 O\n0.831889 0.356671 0.207840 O\n0.482451 0.024348 0.877271 O\n0.024348 0.482451 0.877271 O\n0.517549 0.975652 0.122729 O\n0.975652 0.517549 0.122729 O\n0.666507 0.194301 0.951480 O\n0.194301 0.666507 0.951480 O\n0.333493 0.805699 0.048520 O\n0.805699 0.333493 0.048520 O\n",
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"volume": 921.109804551253,
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"formula_full": "Ba12 Sm3 Ru9 O36",
"formula_reduced": "Ba4Sm(RuO4)3",
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"energy": -448.24212919,
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"spacegroup": 12
},
{
"id": "mp-1197730",
"created_at": "2022-09-04T14:46:09.370792Z",
"structure_string": "Si17 C17\n1.0\n-1.546034 -2.677809 0.000000\n1.546034 -2.677809 0.000000\n0.000000 -1.785207 43.021367\nSi C\n17 17\ndirect\n0.999923 0.999923 0.000230 Si\n0.941049 0.941049 0.176852 Si\n0.862775 0.862775 0.411675 Si\n0.784359 0.784359 0.646922 Si\n0.705775 0.705775 0.882674 Si\n0.627383 0.627383 0.117851 Si\n0.588166 0.588166 0.235502 Si\n0.549072 0.549072 0.352785 Si\n0.509856 0.509856 0.470432 Si\n0.470661 0.470661 0.588016 Si\n0.431385 0.431385 0.705845 Si\n0.392078 0.392078 0.823766 Si\n0.352856 0.352856 0.941431 Si\n0.313657 0.313657 0.059028 Si\n0.235340 0.235340 0.293979 Si\n0.156923 0.156923 0.529232 Si\n0.078408 0.078408 0.764777 Si\n0.985188 0.985188 0.044435 C\n0.926296 0.926296 0.221111 C\n0.848049 0.848049 0.455854 C\n0.769578 0.769578 0.691267 C\n0.691049 0.691049 0.926853 C\n0.612643 0.612643 0.162071 C\n0.573528 0.573528 0.279417 C\n0.534352 0.534352 0.396943 C\n0.495169 0.495169 0.514492 C\n0.455947 0.455947 0.632159 C\n0.416651 0.416651 0.750048 C\n0.377352 0.377352 0.867944 C\n0.338169 0.338169 0.985493 C\n0.298940 0.298940 0.103179 C\n0.220609 0.220609 0.338172 C\n0.142190 0.142190 0.573430 C\n0.063623 0.063623 0.809132 C\n",
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],
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"density": 3.177520750587831,
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"formula_full": "Si17 C17",
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},
{
"id": "mp-850398",
"created_at": "2022-09-04T14:46:09.372584Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.887372 -9.718642 0.000000\n4.828455 4.829922 0.000000\n0.000000 0.000000 3.136425\nMn O F\n6 4 8\ndirect\n0.018749 0.009449 0.000000 Mn\n0.325127 0.162529 0.500000 Mn\n0.008238 0.504158 0.500000 Mn\n0.666656 0.333331 0.000000 Mn\n0.314624 0.657223 0.000000 Mn\n0.666741 0.833369 0.500000 Mn\n0.136513 0.068409 0.500000 O\n0.666677 0.023132 0.000000 O\n0.196865 0.598251 0.500000 O\n0.666630 0.643519 0.000000 O\n0.997393 0.303104 0.000000 F\n0.335922 0.363562 0.000000 F\n0.997384 0.694380 0.000000 F\n0.526221 0.263113 0.500000 F\n0.444687 0.722333 0.500000 F\n0.807071 0.403550 0.500000 F\n0.335884 0.972254 0.000000 F\n0.888617 0.944336 0.500000 F\n",
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],
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