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{
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{
"id": "mp-1516191",
"created_at": "2022-09-04T14:41:58.063719Z",
"structure_string": "Eu2 Nb1 Zn1 O6\n1.0\n-0.000000 -4.022070 -4.022070\n4.022070 0.000000 -4.022070\n4.022070 -4.022070 0.000000\nEu Nb Zn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n-0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Zn\n0.753167 0.246833 0.246833 O\n0.246833 0.753167 0.753167 O\n0.753167 0.246833 0.753167 O\n0.246833 0.753167 0.246833 O\n0.753167 0.753167 0.246833 O\n0.246833 0.246833 0.753167 O\n",
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{
"id": "mp-849519",
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"structure_string": "Mn12 O10 F14\n1.0\n4.703862 -0.066643 0.022793\n-0.073788 5.752282 -0.001323\n0.072395 -0.003205 15.626030\nMn O F\n12 10 14\ndirect\n0.052136 0.160050 0.414237 Mn\n0.990822 0.843951 0.247548 Mn\n0.013574 0.174760 0.077968 Mn\n0.996963 0.157637 0.741710 Mn\n0.027353 0.857542 0.578749 Mn\n0.036376 0.861302 0.911398 Mn\n0.500634 0.333551 0.588073 Mn\n0.505243 0.335730 0.924829 Mn\n0.481544 0.346955 0.248546 Mn\n0.519316 0.623498 0.090135 Mn\n0.476819 0.652220 0.424798 Mn\n0.492781 0.656273 0.751911 Mn\n0.220407 0.116870 0.302923 O\n0.218983 0.111338 0.636139 O\n0.222519 0.123044 0.970510 O\n0.234692 0.884228 0.473983 O\n0.215914 0.895589 0.800110 O\n0.276963 0.389600 0.141570 O\n0.291396 0.389888 0.479238 O\n0.716634 0.380493 0.029682 O\n0.716583 0.604918 0.194840 O\n0.707357 0.372223 0.695452 O\n0.251777 0.879163 0.134257 F\n0.239998 0.615010 0.311059 F\n0.253286 0.605493 0.643005 F\n0.260939 0.394657 0.820292 F\n0.279037 0.627069 0.983682 F\n0.716080 0.393865 0.357985 F\n0.751852 0.617150 0.533594 F\n0.738967 0.613646 0.868015 F\n0.774365 0.107500 0.186696 F\n0.780874 0.132135 0.515923 F\n0.746046 0.883487 0.364869 F\n0.775316 0.867884 0.026083 F\n0.759063 0.117205 0.850979 F\n0.757398 0.874076 0.679213 F\n",
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"elements": [
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"O",
"F"
],
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"density": 4.263001271645683,
"density_atomic": 0.08516238217075474,
"volume": 422.72185303386937,
"volume_molar": 7.071362503605539,
"formula_full": "Mn12 O10 F14",
"formula_reduced": "Mn6O5F7",
"formula_anonymous": "A5B6C7",
"energy": -272.83926358,
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"updated_at": "2021-11-28T01:35:34.191000Z",
"spacegroup": 1
},
{
"id": "mp-1222761",
"created_at": "2022-09-04T14:41:58.075163Z",
"structure_string": "La1 Pr1 C4\n1.0\n3.915419 0.000000 0.000000\n0.000000 3.915419 0.000000\n0.000000 0.000000 6.553731\nLa Pr C\n1 1 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.599126 C\n0.500000 0.500000 0.099108 C\n0.500000 0.500000 0.900892 C\n0.000000 0.000000 0.400874 C\n",
"nsites": 6,
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"elements": [
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"Pr",
"C"
],
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"density": 5.418599192031384,
"density_atomic": 0.05971812325556672,
"volume": 100.47201206110743,
"volume_molar": 10.084276651206777,
"formula_full": "La1 Pr1 C4",
"formula_reduced": "LaPrC4",
"formula_anonymous": "ABC4",
"energy": -47.40254352,
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"updated_at": "2021-11-28T01:35:36.212000Z",
"spacegroup": 123
},
{
"id": "mp-1644003",
"created_at": "2022-09-04T14:41:58.116725Z",
"structure_string": "Sr6 Ca2 V8 O24\n1.0\n3.981836 0.006293 -0.003888\n-0.018857 -3.864927 11.590085\n-0.005069 -7.745672 -7.731924\nSr Ca V O\n6 2 8 24\ndirect\n0.499790 0.500285 0.500120 Sr\n0.500427 0.499779 0.999833 Sr\n0.499847 0.248962 0.624622 Sr\n0.499008 0.248948 0.124760 Sr\n0.500314 0.750920 0.875303 Sr\n0.500886 0.751319 0.375458 Sr\n0.500419 0.000547 0.251401 Ca\n0.500487 0.999857 0.749869 Ca\n0.000582 0.000258 0.500175 V\n0.999125 0.999858 0.000211 V\n0.000592 0.752885 0.626582 V\n0.000958 0.752740 0.126424 V\n0.998317 0.247719 0.373494 V\n0.999467 0.246909 0.873658 V\n0.000148 0.499971 0.750058 V\n0.000389 0.500202 0.249971 V\n0.500169 0.499992 0.750193 O\n0.499999 0.499994 0.249721 O\n0.499970 0.000128 0.499072 O\n0.499642 0.999851 0.000343 O\n0.501204 0.756730 0.628819 O\n0.501171 0.755959 0.128185 O\n0.498671 0.244471 0.371919 O\n0.498977 0.242500 0.870833 O\n0.001078 0.629693 0.684338 O\n0.002502 0.629535 0.184416 O\n0.998461 0.370907 0.315824 O\n0.999291 0.369770 0.815438 O\n0.999906 0.378640 0.569017 O\n0.002036 0.377549 0.068640 O\n0.997475 0.622228 0.431177 O\n0.000347 0.621264 0.931171 O\n0.001333 0.872196 0.563906 O\n0.999260 0.871709 0.063524 O\n0.999907 0.128472 0.436323 O\n0.998630 0.127222 0.935559 O\n0.005200 0.881325 0.817190 O\n0.003719 0.881866 0.317000 O\n0.994797 0.118667 0.182996 O\n0.995501 0.118172 0.682455 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-Sr-V",
"density": 4.870241115715627,
"density_atomic": 0.08395423463829955,
"volume": 476.4500584435341,
"volume_molar": 7.173123292642972,
"formula_full": "Sr6 Ca2 V8 O24",
"formula_reduced": "Sr3CaV4O12",
"formula_anonymous": "AB3C4D12",
"energy": -321.92010561000006,
"energy_per_atom": -8.048002640250001,
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"updated_at": "2021-11-28T01:35:30.161000Z",
"spacegroup": 10
},
{
"id": "mp-25971",
"created_at": "2022-09-04T14:41:58.140110Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n0.000000 4.735490 5.657554\n2.882124 0.000000 5.657554\n2.882124 4.735490 0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.315391 0.184609 0.315391 Li\n0.065391 0.934609 0.065391 Li\n0.938044 0.561956 0.938044 Mn\n0.688044 0.311956 0.688044 Mn\n0.370613 0.629387 0.370613 P\n0.620613 0.879387 0.620613 P\n0.699142 0.455430 0.252405 O\n0.185855 0.961530 0.363615 O\n0.288470 0.064145 0.761000 O\n0.794570 0.550858 0.656976 O\n0.252405 0.593024 0.699142 O\n0.363615 0.489000 0.185855 O\n0.656976 0.997595 0.794570 O\n0.761000 0.886385 0.288470 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.3730940753773946,
"density_atomic": 0.09065499669353858,
"volume": 154.43164205639255,
"volume_molar": 6.6429220447252275,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -108.72358619,
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"updated_at": "2021-11-28T01:35:36.822000Z",
"spacegroup": 43
},
{
"id": "mp-1173846",
"created_at": "2022-09-04T14:41:58.140776Z",
"structure_string": "Na8 Ga8 Si12 H16 O48\n1.0\n17.117063 0.093999 4.564700\n2.918393 8.490284 0.673669\n-0.419031 -0.075013 7.976222\nNa Ga Si H O\n8 8 12 16 48\ndirect\n0.240210 0.427623 0.858757 Na\n0.072115 0.061068 0.329796 Na\n0.215797 0.200246 0.559218 Na\n0.428188 0.582541 0.985325 Na\n0.715815 0.632818 0.037620 Na\n0.610832 0.114674 0.289522 Na\n0.740759 0.257123 0.524246 Na\n0.966654 0.453225 0.029651 Na\n0.378816 0.003081 0.904402 Ga\n0.063827 0.711412 0.073041 Ga\n0.256044 0.503812 0.402766 Ga\n0.172240 0.073947 0.937284 Ga\n0.968298 0.821082 0.878264 Ga\n0.847600 0.661501 0.778808 Ga\n0.714862 0.694561 0.422464 Ga\n0.755539 0.180264 0.968532 Ga\n0.930204 0.877797 0.400623 Si\n0.973650 0.421817 0.548400 Si\n0.210262 0.824662 0.527873 Si\n0.217116 0.756244 0.139902 Si\n0.446523 0.053155 0.197953 Si\n0.401346 0.201797 0.543178 Si\n0.581611 0.569393 0.284587 Si\n0.477303 0.445366 0.597869 Si\n0.663981 0.963913 0.816157 Si\n0.529170 0.826245 0.027580 Si\n0.908890 0.138031 0.657524 Si\n0.090229 0.427248 0.337981 Si\n0.982989 0.054554 0.156390 H\n0.080427 0.962282 0.695296 H\n0.276744 0.892910 0.508877 H\n0.259267 0.137960 0.216072 H\n0.399816 0.741722 0.333201 H\n0.337130 0.593597 0.650745 H\n0.369447 0.724458 0.291150 H\n0.550194 0.290188 0.780174 H\n0.518936 0.176306 0.028208 H\n0.525227 0.093183 0.769171 H\n0.803950 0.530657 0.804511 H\n0.859517 0.146859 0.118581 H\n0.863917 0.827458 0.369373 H\n0.758637 0.521869 0.646112 H\n0.902796 0.521633 0.469702 H\n0.999567 0.127051 0.888390 H\n0.020669 0.182403 0.967852 O\n0.206098 0.135402 0.291562 O\n0.174954 0.642453 0.055996 O\n0.044558 0.535050 0.193079 O\n0.147869 0.929952 0.075044 O\n0.159835 0.457432 0.420665 O\n0.140698 0.251118 0.215683 O\n0.183815 0.238873 0.833074 O\n0.969643 0.021954 0.778712 O\n0.386169 0.550422 0.703220 O\n0.175556 0.825249 0.352235 O\n0.386439 0.150231 0.741446 O\n0.360313 0.098975 0.122746 O\n0.138771 0.956054 0.667239 O\n0.241327 0.642298 0.591739 O\n0.292321 0.590393 0.203773 O\n0.513562 0.543902 0.443421 O\n0.535241 0.404431 0.740314 O\n0.292089 0.926116 0.899535 O\n0.304208 0.793122 0.022985 O\n0.492056 0.188905 0.154372 O\n0.474937 0.282569 0.514612 O\n0.316809 0.323053 0.499521 O\n0.681332 0.087598 0.945170 O\n0.641515 0.378959 0.232212 O\n0.620039 0.836547 0.937672 O\n0.472608 0.828812 0.887371 O\n0.807150 0.774968 0.131019 O\n0.630829 0.681473 0.320539 O\n0.431417 0.048070 0.409949 O\n0.698680 0.388787 0.067345 O\n0.704615 0.906201 0.448809 O\n0.540937 0.649793 0.119408 O\n0.817084 0.229318 0.763000 O\n0.645582 0.997004 0.602129 O\n0.757649 0.835278 0.756658 O\n0.000342 0.883180 0.234101 O\n0.558791 0.118956 0.838609 O\n0.731016 0.518152 0.552088 O\n0.805908 0.630605 0.226522 O\n0.958882 0.490290 0.740896 O\n0.824420 0.083643 0.116326 O\n0.918663 0.795805 0.690070 O\n0.877049 0.719093 0.990286 O\n0.968116 0.173492 0.134665 O\n0.966250 0.240150 0.557041 O\n0.894276 0.055054 0.491312 O\n0.984474 0.751080 0.532703 O\n",
"nsites": 92,
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"volume": 1173.0650601559196,
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"formula_full": "Na8 Ga8 Si12 H16 O48",
"formula_reduced": "Na2Ga2Si3(HO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -565.74496586,
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"updated_at": "2021-11-28T01:35:40.312000Z",
"spacegroup": 1
},
{
"id": "mp-1519829",
"created_at": "2022-09-04T14:41:58.175965Z",
"structure_string": "Ba1 La1 Ti1 Cu1 O6\n1.0\n0.000000 -4.154710 -4.154710\n4.154710 0.000000 -4.154710\n4.154710 -4.154710 -0.000000\nBa La Ti Cu O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Cu\n0.771566 0.228434 0.228434 O\n0.228434 0.771566 0.771566 O\n0.771566 0.228434 0.771566 O\n0.228434 0.771566 0.228434 O\n0.771566 0.771566 0.228434 O\n0.228434 0.228434 0.771566 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.5991338239633865,
"density_atomic": 0.06971847171469472,
"volume": 143.4340104430642,
"volume_molar": 8.637798006594426,
"formula_full": "Ba1 La1 Ti1 Cu1 O6",
"formula_reduced": "BaLaTiCuO6",
"formula_anonymous": "ABCDE6",
"energy": -67.54856233999999,
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"spacegroup": 216
},
{
"id": "mp-1187432",
"created_at": "2022-09-04T14:41:58.179978Z",
"structure_string": "Ti2 Co1 Mo1\n1.0\n0.000000 3.060271 3.060271\n3.060271 0.000000 3.060271\n3.060271 3.060271 0.000000\nTi Co Mo\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Ti\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Mo\n",
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"formula_full": "Ti2 Co1 Mo1",
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"spacegroup": 225
},
{
"id": "mp-1190153",
"created_at": "2022-09-04T14:41:58.079271Z",
"structure_string": "Ba4 Ni8 B8\n1.0\n0.074046 -0.162325 -3.705215\n-1.312955 -7.955099 -0.333778\n-10.803690 -1.969619 0.159085\nBa Ni B\n4 8 8\ndirect\n0.492210 0.699595 0.369136 Ba\n0.504780 0.299414 0.631246 Ba\n0.033786 0.864977 0.854170 Ba\n0.976076 0.135093 0.146131 Ba\n0.524439 0.842476 0.085756 Ni\n0.482887 0.157863 0.914447 Ni\n0.968940 0.573242 0.713538 Ni\n0.028676 0.426863 0.286530 Ni\n0.502366 0.473253 0.854292 Ni\n0.495333 0.526681 0.145635 Ni\n0.096242 0.140846 0.430058 Ni\n0.901074 0.859338 0.570049 Ni\n0.612263 0.076715 0.444569 B\n0.385343 0.923178 0.554747 B\n0.007578 0.471046 0.935453 B\n0.989281 0.529754 0.064108 B\n0.555159 0.298412 0.340327 B\n0.442728 0.701702 0.659321 B\n0.015690 0.323425 0.858660 B\n0.985150 0.676130 0.141827 B\n",
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