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{
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"results": [
{
"id": "mp-1173988",
"created_at": "2022-09-04T14:47:15.211217Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n1.427862 4.907615 0.000000\n-1.427862 4.907615 0.000000\n0.000000 4.201836 8.152648\nLi Mn Co O\n3 2 1 6\ndirect\n0.333669 0.333669 0.844401 Li\n0.000000 0.000000 0.500000 Li\n0.666331 0.666331 0.155599 Li\n0.669416 0.669416 0.672816 Mn\n0.330584 0.330584 0.327184 Mn\n0.000000 0.000000 0.000000 Co\n0.350113 0.350113 0.068354 O\n0.015846 0.015846 0.750692 O\n0.677007 0.677007 0.407143 O\n0.322993 0.322993 0.592857 O\n0.984154 0.984154 0.249308 O\n0.649887 0.649887 0.931646 O\n",
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],
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"formula_full": "Li3 Mn2 Co1 O6",
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"spacegroup": 12
},
{
"id": "mp-860885",
"created_at": "2022-09-04T14:47:15.219175Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n5.193662 0.000000 0.000000\n0.000000 10.216653 0.000000\n0.000000 0.000000 12.793550\nLi Ni P O\n4 4 12 36\ndirect\n0.572667 0.062262 0.899377 Li\n0.072667 0.437738 0.100623 Li\n0.427333 0.562262 0.600623 Li\n0.927333 0.937738 0.399377 Li\n0.096229 0.112663 0.154028 Ni\n0.596229 0.387337 0.845972 Ni\n0.903771 0.612663 0.345972 Ni\n0.403771 0.887337 0.654028 Ni\n0.884678 0.083310 0.627120 P\n0.394273 0.127113 0.368772 P\n0.081303 0.228384 0.808140 P\n0.581303 0.271616 0.191860 P\n0.894273 0.372887 0.631228 P\n0.384678 0.416690 0.372880 P\n0.115322 0.583310 0.872880 P\n0.605727 0.627113 0.131228 P\n0.918697 0.728384 0.691860 P\n0.418697 0.771616 0.308140 P\n0.105727 0.872887 0.868772 P\n0.615322 0.916690 0.127120 P\n0.040385 0.991985 0.560611 O\n0.617314 0.045869 0.661317 O\n0.522241 0.031376 0.438114 O\n0.063534 0.105428 0.731084 O\n0.135006 0.096460 0.318200 O\n0.595327 0.153684 0.273515 O\n0.335752 0.229179 0.864123 O\n0.833142 0.236156 0.869912 O\n0.878707 0.228629 0.577393 O\n0.378707 0.271371 0.422607 O\n0.333142 0.263844 0.130088 O\n0.835752 0.270821 0.135877 O\n0.095327 0.346316 0.726485 O\n0.635006 0.403540 0.681801 O\n0.563534 0.394572 0.268916 O\n0.022241 0.468624 0.561886 O\n0.117314 0.454131 0.338683 O\n0.540385 0.508015 0.439389 O\n0.959615 0.491985 0.939389 O\n0.382686 0.545869 0.838683 O\n0.477759 0.531376 0.061886 O\n0.936466 0.605428 0.768916 O\n0.864994 0.596460 0.181800 O\n0.404673 0.653684 0.226485 O\n0.664248 0.729179 0.635877 O\n0.166858 0.736156 0.630088 O\n0.121293 0.728629 0.922607 O\n0.621293 0.771371 0.077393 O\n0.666858 0.763844 0.369912 O\n0.164248 0.770821 0.364123 O\n0.904673 0.846316 0.773515 O\n0.364994 0.903540 0.818199 O\n0.436466 0.894572 0.231084 O\n0.977759 0.968624 0.938114 O\n0.882686 0.954131 0.161317 O\n0.459615 0.008015 0.060611 O\n",
"nsites": 56,
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"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 2.9602831966862966,
"density_atomic": 0.0824925313357519,
"volume": 678.8493345182371,
"volume_molar": 7.300225441609197,
"formula_full": "Li4 Ni4 P12 O36",
"formula_reduced": "LiNi(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -408.68124422,
"energy_per_atom": -7.297879361071429,
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"updated_at": "2021-11-28T01:38:01.352000Z",
"spacegroup": 19
},
{
"id": "mp-780412",
"created_at": "2022-09-04T14:47:15.226359Z",
"structure_string": "Na12 Bi4 B8 As2 O32\n1.0\n0.000000 7.274731 7.274731\n7.274731 0.000000 7.274731\n7.274731 7.274731 0.000000\nNa Bi B As O\n12 4 8 2 32\ndirect\n0.204643 0.204643 0.795357 Na\n0.795357 0.204643 0.204643 Na\n0.795357 0.204643 0.795357 Na\n0.204643 0.795357 0.204643 Na\n0.454643 0.454643 0.045357 Na\n0.045357 0.454643 0.454643 Na\n0.204643 0.795357 0.795357 Na\n0.795357 0.795357 0.204643 Na\n0.454643 0.045357 0.454643 Na\n0.045357 0.454643 0.045357 Na\n0.045357 0.045357 0.454643 Na\n0.454643 0.045357 0.045357 Na\n0.625000 0.125000 0.625000 Bi\n0.125000 0.625000 0.625000 Bi\n0.625000 0.625000 0.125000 Bi\n0.625000 0.625000 0.625000 Bi\n0.406039 0.406039 0.406039 B\n0.406039 0.406039 0.781883 B\n0.781883 0.406039 0.406039 B\n0.406039 0.781883 0.406039 B\n0.843961 0.468117 0.843961 B\n0.468117 0.843961 0.843961 B\n0.843961 0.843961 0.468117 B\n0.843961 0.843961 0.843961 B\n0.250000 0.250000 0.250000 As\n0.000000 0.000000 0.000000 As\n0.181511 0.181511 0.181511 O\n0.455468 0.181511 0.181511 O\n0.181511 0.181511 0.455468 O\n0.181511 0.455468 0.181511 O\n0.419213 0.263445 0.532520 O\n0.532520 0.419213 0.263445 O\n0.784822 0.263445 0.419213 O\n0.263445 0.532520 0.419213 O\n0.532520 0.263445 0.784822 O\n0.263445 0.419213 0.784822 O\n0.784822 0.532520 0.263445 O\n0.784822 0.419213 0.532520 O\n0.419213 0.784822 0.263445 O\n0.419213 0.532520 0.784822 O\n0.263445 0.784822 0.532520 O\n0.717480 0.465178 0.830787 O\n0.532520 0.784822 0.419213 O\n0.986555 0.465178 0.717480 O\n0.830787 0.717480 0.465178 O\n0.830787 0.465178 0.986555 O\n0.465178 0.830787 0.717480 O\n0.465178 0.717480 0.986555 O\n0.986555 0.830787 0.465178 O\n0.717480 0.986555 0.465178 O\n0.986555 0.717480 0.830787 O\n0.465178 0.986555 0.830787 O\n0.717480 0.830787 0.986555 O\n0.830787 0.986555 0.717480 O\n0.068489 0.794532 0.068489 O\n0.068489 0.068489 0.794532 O\n0.794532 0.068489 0.068489 O\n0.068489 0.068489 0.068489 O\n",
"nsites": 58,
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"elements": [
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"Bi",
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"O"
],
"chemical_system": "As-B-Bi-Na-O",
"density": 4.0115028649914795,
"density_atomic": 0.07532639463009008,
"volume": 769.9824249497688,
"volume_molar": 7.994728527195936,
"formula_full": "Na12 Bi4 B8 As2 O32",
"formula_reduced": "Na6Bi2B4AsO16",
"formula_anonymous": "AB2C4D6E16",
"energy": -377.94871458,
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"updated_at": "2021-11-28T01:37:59.861000Z",
"spacegroup": 203
},
{
"id": "mp-30198",
"created_at": "2022-09-04T14:47:15.196186Z",
"structure_string": "Ba24 Ga12 O42\n1.0\n10.834794 0.000000 0.000000\n0.000000 7.450377 0.000000\n0.000000 2.562326 17.835890\nBa Ga O\n24 12 42\ndirect\n0.786227 0.039788 0.743106 Ba\n0.286227 0.460212 0.256894 Ba\n0.213773 0.960212 0.256894 Ba\n0.713773 0.539788 0.743106 Ba\n0.267765 0.456962 0.907305 Ba\n0.767765 0.043038 0.092695 Ba\n0.732235 0.543038 0.092695 Ba\n0.232235 0.956962 0.907305 Ba\n0.290486 0.502448 0.589418 Ba\n0.790486 0.997552 0.410582 Ba\n0.709514 0.497552 0.410582 Ba\n0.209514 0.002448 0.589418 Ba\n0.895895 0.342036 0.918019 Ba\n0.395895 0.157964 0.081981 Ba\n0.104105 0.657964 0.081981 Ba\n0.604105 0.842036 0.918019 Ba\n0.449028 0.203084 0.750670 Ba\n0.949028 0.296916 0.249330 Ba\n0.550972 0.796916 0.249330 Ba\n0.050972 0.703084 0.750670 Ba\n0.927042 0.343227 0.588316 Ba\n0.427042 0.156773 0.411684 Ba\n0.072958 0.656773 0.411684 Ba\n0.572958 0.843227 0.588316 Ba\n0.569452 0.295419 0.565711 Ga\n0.069452 0.204581 0.434289 Ga\n0.430548 0.704581 0.434289 Ga\n0.930548 0.795419 0.565711 Ga\n0.926482 0.814769 0.908788 Ga\n0.426482 0.685231 0.091212 Ga\n0.073518 0.185231 0.091212 Ga\n0.573518 0.314769 0.908788 Ga\n0.059930 0.196650 0.768050 Ga\n0.559930 0.303350 0.231950 Ga\n0.940070 0.803350 0.231950 Ga\n0.440070 0.696650 0.768050 Ga\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.438183 0.157021 0.926447 O\n0.938183 0.342979 0.073553 O\n0.561817 0.842979 0.073553 O\n0.061817 0.657021 0.926447 O\n0.141735 0.326058 0.508466 O\n0.641735 0.173942 0.491534 O\n0.858265 0.673942 0.491534 O\n0.358265 0.826058 0.508466 O\n0.939979 0.379944 0.753760 O\n0.439979 0.120056 0.246240 O\n0.060021 0.620056 0.246240 O\n0.560021 0.879944 0.753760 O\n0.426559 0.169963 0.603541 O\n0.926559 0.330037 0.396459 O\n0.573441 0.830037 0.396459 O\n0.073441 0.669963 0.603541 O\n0.216429 0.261816 0.792866 O\n0.716429 0.238184 0.207134 O\n0.783571 0.738184 0.207134 O\n0.283571 0.761816 0.792866 O\n0.686240 0.313874 0.638701 O\n0.186240 0.186126 0.361299 O\n0.313760 0.686126 0.361299 O\n0.813760 0.813874 0.638701 O\n0.992368 0.041033 0.857109 O\n0.492368 0.458967 0.142891 O\n0.007632 0.958967 0.142891 O\n0.507632 0.541033 0.857109 O\n0.672141 0.219676 0.838306 O\n0.172141 0.280324 0.161694 O\n0.327859 0.780324 0.161694 O\n0.827859 0.719676 0.838306 O\n0.328602 0.660133 0.009594 O\n0.828602 0.839867 0.990406 O\n0.671398 0.339867 0.990406 O\n0.171398 0.160133 0.009594 O\n0.039382 0.069807 0.687276 O\n0.539382 0.430193 0.312724 O\n0.960618 0.930193 0.312724 O\n0.460618 0.569807 0.687276 O\n",
"nsites": 78,
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],
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"volume": 1439.7718995462387,
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"formula_full": "Ba24 Ga12 O42",
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"energy": -505.74523076,
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"updated_at": "2021-11-28T01:38:03.401000Z",
"spacegroup": 14
},
{
"id": "mp-1234353",
"created_at": "2022-09-04T14:47:15.199170Z",
"structure_string": "Mg1 Al4 H12 O12\n1.0\n-4.227018 3.527597 4.985215\n5.748681 -1.987424 6.216155\n3.739384 1.542964 -6.020746\nMg Al H O\n1 4 12 12\ndirect\n0.429575 0.689156 0.696103 Mg\n0.507729 0.831895 0.317789 Al\n0.510863 0.092790 0.698144 Al\n0.984566 0.692523 0.623226 Al\n0.051676 0.284603 0.402122 Al\n0.993656 0.978082 0.599042 H\n0.840644 0.780748 0.036355 H\n0.572483 0.446705 0.813251 H\n0.439290 0.526191 0.114619 H\n0.930712 0.712765 0.246585 H\n0.891435 0.404238 0.591098 H\n0.310666 0.065404 0.211518 H\n0.739496 0.880124 0.835553 H\n0.508959 0.933065 0.038232 H\n0.511657 0.175766 0.032149 H\n0.991061 0.309330 0.021624 H\n0.980052 0.733473 0.987137 H\n0.925578 0.915082 0.639833 O\n0.209344 0.140116 0.550986 O\n0.391908 0.448316 0.621302 O\n0.577485 0.620007 0.325784 O\n0.005481 0.651728 0.376500 O\n0.997278 0.448398 0.574515 O\n0.480197 0.058448 0.403165 O\n0.546574 0.874379 0.634196 O\n0.429873 0.814522 0.991904 O\n0.643817 0.118921 0.072903 O\n0.880663 0.258104 0.027820 O\n0.100966 0.716901 0.968013 O\n",
"nsites": 29,
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"elements": [
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"Al",
"H",
"O"
],
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"density_atomic": 0.10533074300123302,
"volume": 275.32322637903087,
"volume_molar": 5.717362840523687,
"formula_full": "Mg1 Al4 H12 O12",
"formula_reduced": "MgAl4(HO)12",
"formula_anonymous": "AB4C12D12",
"energy": -173.45557935,
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"updated_at": "2021-11-28T01:38:04.485000Z",
"spacegroup": 1
},
{
"id": "mp-1017367",
"created_at": "2022-09-04T14:47:15.200784Z",
"structure_string": "Mg12 Si2 W2\n1.0\n4.790818 0.000000 0.000000\n0.000000 6.074158 0.000000\n0.000000 0.000000 10.502552\nMg Si W\n12 2 2\ndirect\n0.000000 0.258104 0.915462 Mg\n0.000000 0.741896 0.915462 Mg\n0.000000 0.500000 0.168049 Mg\n0.500000 0.247280 0.078904 Mg\n0.500000 0.752720 0.078904 Mg\n0.500000 0.500000 0.330254 Mg\n0.000000 0.758104 0.415462 Mg\n0.000000 0.241896 0.415462 Mg\n0.000000 0.000000 0.668049 Mg\n0.500000 0.747280 0.578904 Mg\n0.500000 0.252720 0.578904 Mg\n0.500000 0.000000 0.830254 Mg\n0.000000 0.500000 0.695877 Si\n0.000000 0.000000 0.195877 Si\n0.500000 0.500000 0.817088 W\n0.500000 0.000000 0.317088 W\n",
"nsites": 16,
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"elements": [
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],
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"volume": 305.6262112264101,
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"formula_full": "Mg12 Si2 W2",
"formula_reduced": "Mg6SiW",
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"spacegroup": 38
},
{
"id": "mp-697121",
"created_at": "2022-09-04T14:47:15.206972Z",
"structure_string": "Mg1 Zn2 H12 Br6 O6\n1.0\n-4.145762 5.184850 5.301544\n4.145762 -5.184850 5.301544\n4.145762 5.184850 -5.301544\nMg Zn H Br O\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.342395 0.842395 0.500000 Zn\n0.657605 0.157605 0.500000 Zn\n0.101989 0.163246 0.412375 H\n0.249129 0.836754 0.938742 H\n0.750871 0.689613 0.587625 H\n0.898011 0.310387 0.061258 H\n0.898011 0.836754 0.587625 H\n0.750871 0.163246 0.061258 H\n0.249129 0.310387 0.412375 H\n0.101989 0.689613 0.938742 H\n0.826161 0.749622 0.076539 H\n0.326916 0.250378 0.076539 H\n0.673084 0.749622 0.923461 H\n0.173839 0.250378 0.923461 H\n0.500000 0.223274 0.723274 Br\n0.500000 0.776726 0.276726 Br\n0.021083 0.712529 0.308555 Br\n0.596026 0.287471 0.308555 Br\n0.403974 0.712529 0.691445 Br\n0.978917 0.287471 0.691445 Br\n0.146590 0.175941 0.322531 O\n0.146590 0.824059 0.970649 O\n0.853410 0.824059 0.677469 O\n0.853410 0.175941 0.029351 O\n0.803923 0.803923 0.000000 O\n0.196077 0.196077 0.000000 O\n",
"nsites": 27,
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"H",
"Br",
"O"
],
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"volume": 455.8300211125968,
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"formula_full": "Mg1 Zn2 H12 Br6 O6",
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"energy": -120.99222193,
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"spacegroup": 71
},
{
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{
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