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{
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"results": [
{
"id": "mp-1020636",
"created_at": "2022-09-04T14:44:00.025308Z",
"structure_string": "Zn16 Si8 O32\n1.0\n6.188389 0.000000 0.000000\n0.000000 9.840289 0.000000\n0.000000 0.000000 11.035856\nZn Si O\n16 8 32\ndirect\n0.846136 0.418829 0.062801 Zn\n0.153864 0.081171 0.562801 Zn\n0.653864 0.918829 0.937199 Zn\n0.346136 0.581171 0.437199 Zn\n0.153864 0.581171 0.937199 Zn\n0.846136 0.918829 0.437199 Zn\n0.346136 0.081171 0.062801 Zn\n0.653864 0.418829 0.562801 Zn\n0.558591 0.684052 0.160478 Zn\n0.441409 0.815948 0.660478 Zn\n0.941409 0.184052 0.839522 Zn\n0.058591 0.315948 0.339522 Zn\n0.441409 0.315948 0.839522 Zn\n0.558591 0.184052 0.339522 Zn\n0.058591 0.815948 0.160478 Zn\n0.941409 0.684052 0.660478 Zn\n0.137191 0.880023 0.876348 Si\n0.862809 0.619977 0.376348 Si\n0.362809 0.380023 0.123652 Si\n0.637191 0.119977 0.623652 Si\n0.862809 0.119977 0.123652 Si\n0.137191 0.380023 0.623652 Si\n0.637191 0.619977 0.876348 Si\n0.362809 0.880023 0.376348 Si\n0.166159 0.785965 0.751784 O\n0.833841 0.714035 0.251784 O\n0.333841 0.285965 0.248216 O\n0.666159 0.214035 0.748216 O\n0.833841 0.214035 0.248216 O\n0.166159 0.285965 0.748216 O\n0.666159 0.714035 0.751784 O\n0.333841 0.785965 0.251784 O\n0.350756 0.975785 0.900552 O\n0.649244 0.524215 0.400552 O\n0.149244 0.475785 0.099448 O\n0.850756 0.024215 0.599448 O\n0.649244 0.024215 0.099448 O\n0.350756 0.475785 0.599448 O\n0.850756 0.524215 0.900552 O\n0.149244 0.975785 0.400552 O\n0.098285 0.769857 0.987462 O\n0.901715 0.730143 0.487462 O\n0.401715 0.269857 0.012538 O\n0.598285 0.230143 0.512538 O\n0.901715 0.230143 0.012538 O\n0.098285 0.269857 0.512538 O\n0.598285 0.730143 0.987462 O\n0.401715 0.769857 0.487462 O\n0.925535 0.981074 0.866087 O\n0.074465 0.518926 0.366087 O\n0.574465 0.481074 0.133913 O\n0.425535 0.018926 0.633913 O\n0.074465 0.018926 0.133913 O\n0.925535 0.481074 0.633913 O\n0.425535 0.518926 0.866087 O\n0.574465 0.981074 0.366087 O\n",
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"elements": [
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],
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"volume": 672.0343685947768,
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"formula_full": "Zn16 Si8 O32",
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"formula_anonymous": "AB2C4",
"energy": -356.04508154,
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"band_gap": 2.6045,
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"updated_at": "2021-11-28T01:36:21.745000Z",
"spacegroup": 61
},
{
"id": "mp-22224",
"created_at": "2022-09-04T14:43:37.512793Z",
"structure_string": "Mn4 Se4 O12\n1.0\n5.208064 0.000000 0.000003\n0.000000 6.187389 0.000000\n0.000004 0.000000 8.016771\nMn Se O\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000001 0.000000 Mn\n0.000000 0.500002 0.500000 Mn\n0.982500 0.026796 0.250000 Se\n0.482500 0.473204 0.750000 Se\n0.517500 0.526796 0.250000 Se\n0.017500 0.973203 0.750000 Se\n0.311738 0.077999 0.249997 O\n0.811738 0.422000 0.749997 O\n0.188262 0.577999 0.250003 O\n0.688262 0.922000 0.750003 O\n0.865271 0.181256 0.417000 O\n0.365263 0.318751 0.583000 O\n0.634729 0.681257 0.083000 O\n0.134737 0.818751 0.917000 O\n0.134729 0.818743 0.583000 O\n0.634737 0.681249 0.417000 O\n0.365271 0.318743 0.917000 O\n0.865263 0.181249 0.083000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Se",
"O"
],
"chemical_system": "Mn-O-Se",
"density": 4.676808755466236,
"density_atomic": 0.0774188621726389,
"volume": 258.33497727467676,
"volume_molar": 7.778647981897523,
"formula_full": "Mn4 Se4 O12",
"formula_reduced": "MnSeO3",
"formula_anonymous": "ABC3",
"energy": -142.61974934,
"energy_per_atom": -7.130987467,
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"updated_at": "2021-11-28T01:36:14.204000Z",
"spacegroup": 62
},
{
"id": "mp-1184550",
"created_at": "2022-09-04T14:44:05.171787Z",
"structure_string": "Ge2 C2\n1.0\n1.621627 -2.808741 0.000000\n1.621627 2.808741 0.000000\n0.000000 0.000000 5.335677\nGe C\n2 2\ndirect\n0.666667 0.333333 0.874892 Ge\n0.333333 0.666667 0.374892 Ge\n0.666667 0.333333 0.500107 C\n0.333333 0.666667 0.000107 C\n",
"nsites": 4,
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"elements": [
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"C"
],
"chemical_system": "C-Ge",
"density": 5.783989013733091,
"density_atomic": 0.08229582509543676,
"volume": 48.605138782693814,
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"formula_full": "Ge2 C2",
"formula_reduced": "GeC",
"formula_anonymous": "AB",
"energy": -25.93079584,
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"band_gap": 2.3757,
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"updated_at": "2021-11-28T01:36:31.622000Z",
"spacegroup": 186
},
{
"id": "mp-1193134",
"created_at": "2022-09-04T14:42:52.550811Z",
"structure_string": "Gd4 Mo4 Br4 O16\n1.0\n6.975854 0.000000 0.000000\n-0.300309 7.372615 0.000000\n-3.299484 -3.283296 10.197454\nGd Mo Br O\n4 4 4 16\ndirect\n0.641999 0.123610 0.730130 Gd\n0.358001 0.876390 0.269870 Gd\n0.394868 0.647322 0.769291 Gd\n0.605132 0.352678 0.230709 Gd\n0.736083 0.815687 0.134116 Mo\n0.263917 0.184313 0.865884 Mo\n0.774663 0.591028 0.630851 Mo\n0.225337 0.408972 0.369149 Mo\n0.258104 0.982087 0.516377 Br\n0.741896 0.017913 0.483623 Br\n0.197071 0.716862 0.981475 Br\n0.802929 0.283138 0.018525 Br\n0.673521 0.727865 0.960672 O\n0.326479 0.272135 0.039328 O\n0.003273 0.865431 0.206936 O\n0.996727 0.134569 0.793064 O\n0.625587 0.654604 0.200478 O\n0.374413 0.345396 0.799522 O\n0.389019 0.976613 0.818141 O\n0.610981 0.023387 0.181859 O\n0.042141 0.637224 0.677341 O\n0.957859 0.362776 0.322659 O\n0.698896 0.422888 0.703239 O\n0.301104 0.577112 0.296761 O\n0.678345 0.505821 0.455879 O\n0.321655 0.494179 0.544121 O\n0.659848 0.797365 0.700629 O\n0.340152 0.202635 0.299371 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Gd",
"Mo",
"Br",
"O"
],
"chemical_system": "Br-Gd-Mo-O",
"density": 5.029086389796394,
"density_atomic": 0.053388453195217886,
"volume": 524.4579740419979,
"volume_molar": 11.279856222804778,
"formula_full": "Gd4 Mo4 Br4 O16",
"formula_reduced": "GdMoBrO4",
"formula_anonymous": "ABCD4",
"energy": -257.59521322,
"energy_per_atom": -9.199829043571428,
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"updated_at": "2021-11-28T01:35:54.254000Z",
"spacegroup": 2
},
{
"id": "mp-1043484",
"created_at": "2022-09-04T14:42:57.268820Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.419809 -0.093438 1.113007\n1.280496 6.809640 0.769743\n-0.109685 0.038097 6.970633\nCa Mn Ge O\n2 2 4 12\ndirect\n0.749998 0.303266 0.696737 Ca\n0.249992 0.696737 0.303268 Ca\n0.250115 0.092152 0.907822 Mn\n0.750008 0.907820 0.092180 Mn\n0.769578 0.384094 0.189460 Ge\n0.730407 0.810538 0.615903 Ge\n0.230406 0.615904 0.810535 Ge\n0.269575 0.189466 0.384098 Ge\n0.520697 0.324061 0.390642 O\n0.979283 0.609362 0.675941 O\n0.479283 0.675951 0.609355 O\n0.020701 0.390646 0.324051 O\n0.148784 0.112923 0.621712 O\n0.351206 0.378292 0.887073 O\n0.851206 0.887079 0.378292 O\n0.648778 0.621713 0.112924 O\n0.857884 0.208607 0.017824 O\n0.642110 0.982176 0.791392 O\n0.142107 0.791388 0.982176 O\n0.357880 0.017824 0.208613 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Mn-O",
"density": 4.3149515586391605,
"density_atomic": 0.07726978721655899,
"volume": 258.8333774486438,
"volume_molar": 7.7936551619097125,
"formula_full": "Ca2 Mn2 Ge4 O12",
"formula_reduced": "CaMn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -149.16062931000002,
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"updated_at": "2021-11-28T01:35:58.412000Z",
"spacegroup": 15
},
{
"id": "mp-982366",
"created_at": "2022-09-04T14:42:55.324094Z",
"structure_string": "Tb8 S8 O4\n1.0\n6.964438 0.000000 0.000000\n0.000000 6.915079 0.000000\n0.000000 1.353461 8.207225\nTb S O\n8 8 4\ndirect\n0.358237 0.180532 0.576734 Tb\n0.858237 0.319468 0.423266 Tb\n0.641763 0.819468 0.423266 Tb\n0.141763 0.680532 0.576734 Tb\n0.446035 0.249839 0.137287 Tb\n0.946035 0.250161 0.862713 Tb\n0.553965 0.750161 0.862713 Tb\n0.053965 0.749839 0.137287 Tb\n0.722669 0.970104 0.076777 S\n0.222669 0.529896 0.923223 S\n0.277331 0.029896 0.923223 S\n0.777331 0.470104 0.076777 S\n0.864154 0.926162 0.680609 S\n0.364154 0.573838 0.319391 S\n0.135846 0.073838 0.319391 S\n0.635846 0.426162 0.680609 S\n0.912494 0.649509 0.382895 O\n0.412494 0.850491 0.617105 O\n0.087506 0.350491 0.617105 O\n0.587506 0.149509 0.382895 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "O-S-Tb",
"density": 6.687917134453961,
"density_atomic": 0.05059999028697161,
"volume": 395.2569928684267,
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"formula_full": "Tb8 S8 O4",
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"energy": -149.32398873,
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"updated_at": "2021-11-28T01:36:00.453000Z",
"spacegroup": 14
},
{
"id": "mp-1244995",
"created_at": "2022-09-04T14:44:19.440895Z",
"structure_string": "Ga50 N50\n1.0\n11.200499 0.099281 -0.675869\n0.083261 11.323720 -0.002904\n-0.695108 -0.012126 11.724736\nGa N\n50 50\ndirect\n0.766766 0.870921 0.397383 Ga\n0.555864 0.216809 0.309598 Ga\n0.112978 0.267531 0.772992 Ga\n0.487002 0.550602 0.416822 Ga\n0.444695 0.365292 0.167557 Ga\n0.809538 0.662843 0.732411 Ga\n0.643813 0.697841 0.937383 Ga\n0.845303 0.581661 0.274524 Ga\n0.747638 0.274878 0.428823 Ga\n0.021060 0.537809 0.897231 Ga\n0.775684 0.889943 0.895895 Ga\n0.163058 0.950593 0.156049 Ga\n0.707527 0.553164 0.525216 Ga\n0.745047 0.417698 0.059895 Ga\n0.189088 0.380576 0.491984 Ga\n0.193695 0.691196 0.579388 Ga\n0.885343 0.085506 0.258156 Ga\n0.628331 0.564782 0.252952 Ga\n0.028685 0.475342 0.102301 Ga\n0.989686 0.087186 0.032810 Ga\n0.997288 0.858322 0.474239 Ga\n0.272665 0.370523 0.927784 Ga\n0.974141 0.358520 0.312959 Ga\n0.445414 0.799940 0.185143 Ga\n0.028556 0.637336 0.702970 Ga\n0.425351 0.025499 0.325429 Ga\n0.387807 0.113842 0.073600 Ga\n0.084808 0.605676 0.362647 Ga\n0.194572 0.825119 0.755686 Ga\n0.718818 0.126584 0.730297 Ga\n0.274441 0.466246 0.260058 Ga\n0.596958 0.834656 0.656655 Ga\n0.225413 0.658195 0.919979 Ga\n0.995122 0.863382 0.950021 Ga\n0.563537 0.794657 0.437835 Ga\n0.200648 0.041349 0.852676 Ga\n0.504046 0.010499 0.838083 Ga\n0.490925 0.561428 0.985140 Ga\n0.340622 0.902047 0.588007 Ga\n0.865902 0.788453 0.167492 Ga\n0.772825 0.136816 0.990531 Ga\n0.639376 0.916223 0.143712 Ga\n0.172790 0.194399 0.230839 Ga\n0.918181 0.329344 0.881826 Ga\n0.371876 0.836130 0.967874 Ga\n0.151468 0.702699 0.115162 Ga\n0.007350 0.183907 0.518223 Ga\n0.280801 0.770997 0.361421 Ga\n0.961941 0.464645 0.567121 Ga\n0.775997 0.340316 0.698598 Ga\n0.229880 0.549361 0.481527 N\n0.837510 0.558172 0.875183 N\n0.731640 0.018527 0.505054 N\n0.080001 0.319368 0.596862 N\n0.123760 0.762146 0.423863 N\n0.018007 0.814294 0.110584 N\n0.163912 0.331718 0.333175 N\n0.795492 0.395438 0.546772 N\n0.432585 0.177940 0.514682 N\n0.635839 0.453590 0.745269 N\n0.960894 0.505749 0.402950 N\n0.514303 0.682858 0.301159 N\n0.509853 0.214998 0.834572 N\n0.723466 0.818313 0.039502 N\n0.331589 0.526470 0.936744 N\n0.534304 0.272836 0.911738 N\n0.565751 0.078792 0.108094 N\n0.932954 0.067186 0.658411 N\n0.358640 0.277261 0.043307 N\n0.887350 0.438808 0.177469 N\n0.336774 0.355242 0.631209 N\n0.354346 0.354449 0.727750 N\n0.445811 0.650737 0.686420 N\n0.132835 0.566792 0.211920 N\n0.212825 0.037361 0.552743 N\n0.269036 0.808137 0.200449 N\n0.692872 0.769683 0.790933 N\n0.397051 0.884895 0.432118 N\n0.108259 0.028426 0.518779 N\n0.036969 0.254292 0.012782 N\n0.958720 0.968903 0.670814 N\n0.117960 0.985815 0.982412 N\n0.504694 0.175953 0.589484 N\n0.903703 0.215596 0.378974 N\n0.293525 0.072704 0.202716 N\n0.042486 0.077446 0.204451 N\n0.599997 0.469214 0.831974 N\n0.099862 0.303464 0.092584 N\n0.766815 0.562329 0.952803 N\n0.681499 0.038947 0.865451 N\n0.797152 0.933184 0.249332 N\n0.315251 0.584365 0.403667 N\n0.699843 0.998723 0.596299 N\n0.373988 0.008795 0.934209 N\n0.581578 0.470353 0.112907 N\n0.472019 0.936671 0.697317 N\n0.747142 0.160664 0.153238 N\n0.637204 0.148526 0.176213 N\n0.447571 0.565991 0.636886 N\n0.776901 0.299482 0.951420 N\n",
"nsites": 100,
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"elements": [
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"N"
],
"chemical_system": "Ga-N",
"density": 4.69195448468025,
"density_atomic": 0.0674924437947879,
"volume": 1481.647342687012,
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"formula_full": "Ga50 N50",
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"energy": -570.77766244,
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"spacegroup": 1
},
{
"id": "mp-1026866",
"created_at": "2022-09-04T14:45:23.549965Z",
"structure_string": "Cs1 Mg14 Cu1\n1.0\n6.488309 0.000000 0.000000\n-3.244155 5.619040 -0.000000\n-0.000000 -0.000000 10.770608\nCs Mg Cu\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Cs\n0.154414 0.827206 0.125000 Mg\n0.172636 0.836318 0.625000 Mg\n0.672794 0.345586 0.125000 Mg\n0.663682 0.327364 0.625000 Mg\n0.672794 0.827206 0.125000 Mg\n0.663682 0.836318 0.625000 Mg\n0.332818 0.167182 0.342643 Mg\n0.332818 0.167182 0.907357 Mg\n0.332818 0.665637 0.342643 Mg\n0.332818 0.665637 0.907357 Mg\n0.834363 0.167182 0.342643 Mg\n0.834363 0.167182 0.907357 Mg\n0.833333 0.666667 0.380791 Mg\n0.833333 0.666667 0.869209 Mg\n0.166667 0.333333 0.125000 Cu\n",
"nsites": 16,
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"elements": [
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"Mg",
"Cu"
],
"chemical_system": "Cs-Cu-Mg",
"density": 2.269677659960681,
"density_atomic": 0.040746106359484946,
"volume": 392.67555674741163,
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"formula_full": "Cs1 Mg14 Cu1",
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"formula_anonymous": "ABC14",
"energy": -24.13611817,
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