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{
"count": 146323,
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"results": [
{
"id": "mp-1200888",
"created_at": "2022-09-04T14:41:53.154658Z",
"structure_string": "Ca4 V2 P6 H8 O26\n1.0\n6.958776 0.000000 -3.057609\n3.479388 -7.921293 -1.528804\n0.006988 0.000000 -9.291174\nCa V P H O\n4 2 6 8 26\ndirect\n0.761207 0.016536 0.437986 Ca\n0.222257 0.016536 0.062014 Ca\n0.238793 0.983464 0.562014 Ca\n0.777743 0.983464 0.937986 Ca\n0.000000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.602593 0.794814 0.250000 P\n0.397407 0.205186 0.750000 P\n0.015990 0.301113 0.347675 P\n0.682898 0.301113 0.152325 P\n0.984010 0.698887 0.652325 P\n0.317102 0.698887 0.847675 P\n0.208368 0.381283 0.428113 H\n0.410349 0.381283 0.071887 H\n0.791632 0.618717 0.571887 H\n0.589651 0.618717 0.928113 H\n0.213648 0.733580 0.286093 H\n0.052772 0.733580 0.213907 H\n0.786352 0.266420 0.713907 H\n0.947228 0.266420 0.786093 H\n0.841170 0.690789 0.156905 O\n0.468041 0.690789 0.343095 O\n0.158830 0.309211 0.843095 O\n0.531959 0.309211 0.656905 O\n0.584046 0.905535 0.370495 O\n0.510418 0.905535 0.129505 O\n0.415954 0.094465 0.629505 O\n0.489582 0.094465 0.870495 O\n0.020635 0.122093 0.378494 O\n0.857272 0.122093 0.121506 O\n0.979365 0.877907 0.621506 O\n0.142728 0.877907 0.878494 O\n0.813028 0.443900 0.445605 O\n0.743072 0.443900 0.054395 O\n0.186972 0.556100 0.554395 O\n0.256928 0.556100 0.945605 O\n0.085464 0.333625 0.168466 O\n0.580911 0.333625 0.331534 O\n0.914536 0.666375 0.831534 O\n0.419089 0.666375 0.668466 O\n0.193973 0.280966 0.408827 O\n0.525060 0.280966 0.091173 O\n0.806027 0.719034 0.591173 O\n0.474940 0.719034 0.908827 O\n0.097401 0.805197 0.250000 O\n0.902599 0.194803 0.750000 O\n",
"nsites": 46,
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"elements": [
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"V",
"P",
"H",
"O"
],
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"density": 2.8284739018503218,
"density_atomic": 0.08984664166681397,
"volume": 511.98352154981774,
"volume_molar": 6.702688768638034,
"formula_full": "Ca4 V2 P6 H8 O26",
"formula_reduced": "Ca2VP3H4O13",
"formula_anonymous": "AB2C3D4E13",
"energy": -332.78570698,
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"updated_at": "2021-11-28T01:35:34.714000Z",
"spacegroup": 15
},
{
"id": "mp-1213598",
"created_at": "2022-09-04T14:45:11.825314Z",
"structure_string": "Ho26 Mg8 Zn108\n1.0\n0.000000 0.000000 -13.947568\n-7.191344 -12.455773 -0.000000\n-7.191344 12.455773 0.000000\nHo Mg Zn\n26 8 108\ndirect\n0.946415 0.793437 0.206563 Ho\n0.053585 0.206563 0.793437 Ho\n0.946415 0.413126 0.206563 Ho\n0.446415 0.206563 0.793437 Ho\n0.053585 0.586874 0.793437 Ho\n0.553585 0.793437 0.206563 Ho\n0.946415 0.793437 0.586874 Ho\n0.446415 0.586874 0.793437 Ho\n0.053585 0.206563 0.413126 Ho\n0.553585 0.413126 0.206563 Ho\n0.446415 0.206563 0.413126 Ho\n0.553585 0.793437 0.586874 Ho\n0.750000 0.458139 0.541861 Ho\n0.250000 0.541861 0.458139 Ho\n0.750000 0.083721 0.541861 Ho\n0.250000 0.916279 0.458139 Ho\n0.750000 0.458139 0.916279 Ho\n0.250000 0.541861 0.083721 Ho\n0.750000 0.125866 0.874134 Ho\n0.250000 0.874134 0.125866 Ho\n0.750000 0.748269 0.874134 Ho\n0.250000 0.251731 0.125866 Ho\n0.750000 0.125866 0.251731 Ho\n0.250000 0.874134 0.748269 Ho\n-0.000000 0.000000 0.000000 Ho\n0.500000 0.000000 0.000000 Ho\n0.250000 0.666667 0.333333 Mg\n0.750000 0.333333 0.666667 Mg\n-0.000000 0.500000 0.500000 Mg\n-0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.946138 0.396079 0.603921 Zn\n0.053862 0.603921 0.396079 Zn\n0.946138 0.207841 0.603921 Zn\n0.446138 0.603921 0.396079 Zn\n0.053862 0.792159 0.396079 Zn\n0.553862 0.396079 0.603921 Zn\n0.946138 0.396079 0.792159 Zn\n0.446138 0.792159 0.396079 Zn\n0.053862 0.603921 0.207841 Zn\n0.553862 0.207841 0.603921 Zn\n0.446138 0.603921 0.207841 Zn\n0.553862 0.396079 0.792159 Zn\n0.342858 0.767241 0.232759 Zn\n0.657142 0.232759 0.767241 Zn\n0.342858 0.465518 0.232759 Zn\n0.842858 0.232759 0.767241 Zn\n0.657142 0.534482 0.767241 Zn\n0.157142 0.767241 0.232759 Zn\n0.342858 0.767241 0.534482 Zn\n0.842858 0.534482 0.767241 Zn\n0.657142 0.232759 0.465518 Zn\n0.157142 0.465518 0.232759 Zn\n0.842858 0.232759 0.465518 Zn\n0.157142 0.767241 0.534482 Zn\n-0.000000 0.799916 0.799916 Zn\n-0.000000 0.200084 0.200084 Zn\n-0.000000 0.000000 0.200084 Zn\n0.500000 0.200084 0.200084 Zn\n-0.000000 1.000000 0.799916 Zn\n0.500000 0.799916 0.799916 Zn\n-0.000000 0.200084 0.000000 Zn\n0.500000 1.000000 0.799916 Zn\n-0.000000 0.799916 1.000000 Zn\n0.500000 0.000000 0.200084 Zn\n0.500000 0.799916 1.000000 Zn\n0.500000 0.200084 0.000000 Zn\n0.750000 0.730979 0.269021 Zn\n0.250000 0.269021 0.730979 Zn\n0.750000 0.538043 0.269021 Zn\n0.250000 0.461957 0.730979 Zn\n0.750000 0.730979 0.461957 Zn\n0.250000 0.269021 0.538043 Zn\n0.750000 0.917058 0.281299 Zn\n0.250000 0.082942 0.718701 Zn\n0.750000 0.364241 0.082942 Zn\n0.250000 0.635759 0.718701 Zn\n0.250000 0.635759 0.917058 Zn\n0.750000 0.364241 0.281299 Zn\n0.750000 0.718701 0.635759 Zn\n0.250000 0.281299 0.917058 Zn\n0.250000 0.281299 0.364241 Zn\n0.750000 0.718701 0.082942 Zn\n0.250000 0.082942 0.364241 Zn\n0.750000 0.917058 0.635759 Zn\n0.896884 0.639179 0.674864 Zn\n0.103116 0.360821 0.325136 Zn\n0.896884 0.035685 0.360821 Zn\n0.396884 0.360821 0.325136 Zn\n0.103116 0.964315 0.325136 Zn\n0.103116 0.964315 0.639179 Zn\n0.603116 0.639179 0.674864 Zn\n0.896884 0.035685 0.674864 Zn\n0.896884 0.325136 0.964315 Zn\n0.396884 0.964315 0.639179 Zn\n0.103116 0.674864 0.639179 Zn\n0.103116 0.674864 0.035685 Zn\n0.603116 0.035685 0.360821 Zn\n0.896884 0.325136 0.360821 Zn\n0.603116 0.035685 0.674864 Zn\n0.396884 0.964315 0.325136 Zn\n0.396884 0.674864 0.035685 Zn\n0.603116 0.325136 0.360821 Zn\n0.603116 0.325136 0.964315 Zn\n0.396884 0.674864 0.639179 Zn\n0.103116 0.360821 0.035685 Zn\n0.896884 0.639179 0.964315 Zn\n0.603116 0.639179 0.964315 Zn\n0.396884 0.360821 0.035685 Zn\n0.901961 0.666667 0.333333 Zn\n0.098039 0.333333 0.666667 Zn\n0.401961 0.333333 0.666667 Zn\n0.598039 0.666667 0.333333 Zn\n0.352223 0.435948 0.564052 Zn\n0.647777 0.564052 0.435948 Zn\n0.352223 0.128104 0.564052 Zn\n0.852223 0.564052 0.435948 Zn\n0.647777 0.871896 0.435948 Zn\n0.147777 0.435948 0.564052 Zn\n0.352223 0.435948 0.871896 Zn\n0.852223 0.871896 0.435948 Zn\n0.647777 0.564052 0.128104 Zn\n0.147777 0.128104 0.564052 Zn\n0.852223 0.564052 0.128104 Zn\n0.147777 0.435948 0.871896 Zn\n0.843047 0.904795 0.095205 Zn\n0.156953 0.095205 0.904795 Zn\n0.843047 0.190411 0.095205 Zn\n0.343047 0.095205 0.904795 Zn\n0.156953 0.809589 0.904795 Zn\n0.656953 0.904795 0.095205 Zn\n0.843047 0.904795 0.809589 Zn\n0.343047 0.809589 0.904795 Zn\n0.156953 0.095205 0.190411 Zn\n0.656953 0.190411 0.095205 Zn\n0.343047 0.095205 0.190411 Zn\n0.656953 0.904795 0.809589 Zn\n0.750000 0.000000 0.000000 Zn\n0.250000 0.000000 0.000000 Zn\n",
"nsites": 142,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Zn"
],
"chemical_system": "Ho-Mg-Zn",
"density": 7.673641772713415,
"density_atomic": 0.056830190596518074,
"volume": 2498.6718944542868,
"volume_molar": 10.596728071450407,
"formula_full": "Ho26 Mg8 Zn108",
"formula_reduced": "Ho13(Mg2Zn27)2",
"formula_anonymous": "A4B13C54",
"energy": -311.55252756,
"energy_per_atom": -2.194031884225352,
"energy_above_hull": null,
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"band_gap": 0.0169999999999999,
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"total_magnetization": 2.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.153000Z",
"spacegroup": 194
},
{
"id": "mp-1233692",
"created_at": "2022-09-04T14:42:19.825922Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.843809 0.247456 1.607461\n0.149762 7.846283 1.607461\n0.311684 0.315590 10.498644\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.006817 0.472030 0.046485 Ba\n0.527969 0.993183 0.453516 Ba\n0.096273 0.903727 0.750000 Mg\n0.986714 0.989825 0.482083 Mo\n0.010174 0.013286 0.017917 Mo\n0.445517 0.554484 0.250000 Mo\n0.547572 0.452429 0.750000 Mo\n0.798811 0.721950 0.282188 P\n0.278051 0.201190 0.217813 P\n0.199735 0.271069 0.726602 P\n0.728931 0.800265 0.773399 P\n0.727929 0.363499 0.438776 P\n0.636501 0.272072 0.061224 P\n0.255851 0.628559 0.557957 P\n0.371441 0.744150 0.942043 P\n0.926834 0.762115 0.146604 O\n0.237885 0.073167 0.353395 O\n0.073899 0.257627 0.862610 O\n0.742372 0.926101 0.637390 O\n0.610000 0.741103 0.269187 O\n0.258896 0.390000 0.230814 O\n0.387595 0.266845 0.732905 O\n0.733155 0.612405 0.767095 O\n0.823557 0.819376 0.383002 O\n0.180625 0.176442 0.116997 O\n0.170547 0.134278 0.653630 O\n0.865722 0.829453 0.846369 O\n0.840738 0.515388 0.329742 O\n0.484612 0.159262 0.170259 O\n0.357709 0.731835 0.089746 O\n0.268165 0.642292 0.410254 O\n0.618083 0.275068 0.920536 O\n0.724931 0.381918 0.579464 O\n0.366675 0.573571 0.899102 O\n0.426429 0.633324 0.600897 O\n0.628575 0.450872 0.096226 O\n0.152977 0.460743 0.641849 O\n0.215913 0.858619 0.900155 O\n0.141381 0.784087 0.599845 O\n0.799894 0.177172 0.097132 O\n0.822827 0.200106 0.402867 O\n0.539257 0.847023 0.858151 O\n0.549128 0.371425 0.403773 O\n",
"nsites": 43,
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"elements": [
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"Mg",
"Mo",
"P",
"O"
],
"chemical_system": "Ba-Mg-Mo-O-P",
"density": 3.5876296829915937,
"density_atomic": 0.06739421567194756,
"volume": 638.0369527454637,
"volume_molar": 8.93569381282477,
"formula_full": "Ba2 Mg1 Mo4 P8 O28",
"formula_reduced": "Ba2MgMo4(P2O7)4",
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"energy": -343.61474962,
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"updated_at": "2021-11-28T01:35:44.246000Z",
"spacegroup": 5
},
{
"id": "mp-774778",
"created_at": "2022-09-04T14:39:10.977017Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.406901 0.000000 0.000000\n-1.944395 8.190001 0.000000\n-3.104442 -3.867692 8.891561\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.485799 0.973892 0.730891 Na\n0.725457 0.737718 0.730478 Na\n0.774105 0.750790 0.271055 Na\n0.056136 0.796537 0.084753 Na\n0.568556 0.309219 0.085542 Na\n0.941516 0.201346 0.921106 Na\n0.240743 0.252197 0.732673 Na\n0.004128 0.491438 0.732025 Na\n0.263148 0.256827 0.270542 Na\n0.509823 0.013997 0.264558 Na\n0.062185 0.814279 0.653504 Ni\n0.429652 0.684354 0.344546 Ni\n0.563327 0.311876 0.653054 Ni\n0.937528 0.192190 0.344820 Ni\n0.194741 0.945914 0.421742 P\n0.690939 0.441039 0.419904 P\n0.300998 0.554000 0.576085 P\n0.808105 0.056853 0.581672 P\n0.237184 0.987443 0.936121 C\n0.263967 0.513030 0.067117 C\n0.733471 0.488034 0.931707 C\n0.766823 0.012502 0.065428 C\n0.683032 0.932126 0.923475 O\n0.915169 0.978670 0.682245 O\n0.837471 0.588067 0.566327 O\n0.433582 0.684464 0.538566 O\n0.065711 0.823123 0.459671 O\n0.659843 0.906595 0.430985 O\n0.278688 0.838512 0.322564 O\n0.579859 0.521257 0.318702 O\n0.758269 0.323493 0.318234 O\n0.717784 0.964521 0.160772 O\n0.213679 0.458448 0.160236 O\n0.403594 0.658624 0.131822 O\n0.910338 0.153229 0.122971 O\n0.811632 0.573141 0.073360 O\n0.180351 0.429916 0.924821 O\n0.094649 0.844618 0.876665 O\n0.592485 0.341163 0.870134 O\n0.789890 0.536802 0.838328 O\n0.290328 0.041181 0.843875 O\n0.224832 0.665443 0.673207 O\n0.414082 0.478552 0.674575 O\n0.727368 0.162226 0.679797 O\n0.342403 0.091902 0.569800 O\n0.935661 0.185681 0.545044 O\n0.558716 0.314394 0.456698 O\n0.157389 0.406374 0.430205 O\n0.088658 0.021915 0.318604 O\n0.319262 0.073297 0.079321 O\n",
"nsites": 50,
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"elements": [
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"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.9418310698735133,
"density_atomic": 0.0816717956350979,
"volume": 612.2064491320286,
"volume_molar": 7.373586821705714,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -340.97304562,
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"updated_at": "2021-11-28T01:34:41.810000Z",
"spacegroup": 1
},
{
"id": "mp-25955",
"created_at": "2022-09-04T14:39:24.632984Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.465042 0.000000 0.000000\n0.000000 6.631988 0.000000\n0.000000 1.933932 8.901328\nLi Mn P O\n4 4 8 28\ndirect\n0.081731 0.775899 0.757569 Li\n0.418269 0.775899 0.757569 Li\n0.581731 0.224101 0.242431 Li\n0.918269 0.224101 0.242431 Li\n0.566408 0.252101 0.750914 Mn\n0.933592 0.252101 0.750914 Mn\n0.066408 0.747899 0.249086 Mn\n0.433592 0.747899 0.249086 Mn\n0.250000 0.498555 0.053034 P\n0.750000 0.935339 0.028643 P\n0.750000 0.581540 0.466847 P\n0.250000 0.995416 0.446944 P\n0.750000 0.501445 0.946966 P\n0.250000 0.064661 0.971357 P\n0.750000 0.004584 0.553056 P\n0.250000 0.418460 0.533153 P\n0.099983 0.410483 0.626007 O\n0.096001 0.518882 0.144427 O\n0.250000 0.255550 0.053729 O\n0.250000 0.879174 0.113952 O\n0.596001 0.481118 0.855573 O\n0.903999 0.481118 0.855573 O\n0.750000 0.744450 0.946271 O\n0.750000 0.120826 0.886048 O\n0.100464 0.059389 0.882160 O\n0.399536 0.059389 0.882160 O\n0.250000 0.623623 0.894714 O\n0.403999 0.518882 0.144427 O\n0.400017 0.410483 0.626007 O\n0.750000 0.390870 0.597251 O\n0.595611 0.026277 0.643938 O\n0.904389 0.026277 0.643938 O\n0.250000 0.878312 0.607401 O\n0.750000 0.761786 0.559529 O\n0.899536 0.940611 0.117840 O\n0.750000 0.121688 0.392599 O\n0.095611 0.973723 0.356062 O\n0.404389 0.973723 0.356062 O\n0.250000 0.609130 0.402749 O\n0.599983 0.589517 0.373993 O\n0.900017 0.589517 0.373993 O\n0.750000 0.376377 0.105286 O\n0.600464 0.940611 0.117840 O\n0.250000 0.238214 0.440471 O\n",
"nsites": 44,
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"elements": [
"Li",
"Mn",
"P",
"O"
],
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"density": 3.1344867133832675,
"density_atomic": 0.08804912067249131,
"volume": 499.7210609707619,
"volume_molar": 6.839524022505615,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
"formula_anonymous": "ABC2D7",
"energy": -337.48795324,
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"updated_at": "2021-11-28T01:34:40.485000Z",
"spacegroup": 11
},
{
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"id": "mp-1044107",
"created_at": "2022-09-04T14:40:54.690562Z",
"structure_string": "La4 Ta4 Zn4 Fe4 O24\n1.0\n-0.000158 0.045514 7.932559\n5.981161 5.459919 0.030176\n-5.973069 5.451191 0.030869\nLa Ta Zn Fe O\n4 4 4 4 24\ndirect\n0.252594 0.522687 0.453600 La\n0.252791 0.022634 0.953633 La\n0.752702 0.453341 0.022308 La\n0.753336 0.953469 0.522534 La\n0.496535 0.267423 0.730817 Ta\n0.496651 0.767232 0.230838 Ta\n0.996721 0.731075 0.767753 Ta\n0.996702 0.231311 0.267329 Ta\n0.247949 0.434029 0.047321 Zn\n0.248235 0.933801 0.547556 Zn\n0.748019 0.547436 0.433734 Zn\n0.748145 0.047475 0.933551 Zn\n0.005556 0.254903 0.732498 Fe\n0.505578 0.231932 0.254816 Fe\n0.005418 0.755135 0.233568 Fe\n0.505691 0.733010 0.754716 Fe\n0.761437 0.333769 0.298733 O\n0.761522 0.833811 0.798716 O\n0.261393 0.298485 0.833931 O\n0.261573 0.798832 0.333820 O\n0.939624 0.191350 0.015522 O\n0.939618 0.691239 0.515551 O\n0.439182 0.516144 0.191392 O\n0.439363 0.016077 0.691390 O\n0.553515 0.199563 0.991877 O\n0.553307 0.699398 0.492152 O\n0.053000 0.491744 0.199398 O\n0.053270 0.991366 0.699573 O\n0.736873 0.699390 0.208403 O\n0.736912 0.199440 0.708337 O\n0.236982 0.208770 0.199682 O\n0.236911 0.708350 0.699661 O\n0.552586 0.491391 0.808566 O\n0.553086 0.991284 0.308663 O\n0.052485 0.808886 0.992035 O\n0.052607 0.308875 0.491874 O\n0.952998 0.509310 0.808319 O\n0.953679 0.009437 0.308296 O\n0.453087 0.808121 0.008730 O\n0.452371 0.308077 0.508807 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Ta",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Ta-Zn",
"density": 6.896164200893676,
"density_atomic": 0.07732150731810457,
"volume": 517.3204893101474,
"volume_molar": 7.788442011644458,
"formula_full": "La4 Ta4 Zn4 Fe4 O24",
"formula_reduced": "LaTaZnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -337.11560196,
"energy_per_atom": -8.427890049,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.60360196,
"band_gap": 2.6454000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.63e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.992000Z",
"spacegroup": 7
}
]
}