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{
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"results": [
{
"id": "mp-1228343",
"created_at": "2022-09-04T14:42:10.124304Z",
"structure_string": "Ba10 Ca4 Nb6 O30\n1.0\n-6.790216 6.790216 4.263169\n6.790216 -6.790216 4.263169\n6.790216 6.790216 -4.263169\nBa Ca Nb O\n10 4 6 30\ndirect\n0.750000 0.250000 0.500000 Ba\n0.556772 0.655598 0.702747 Ba\n0.952851 0.854025 0.297253 Ba\n0.145975 0.443228 0.098826 Ba\n0.344402 0.047149 0.901174 Ba\n0.854025 0.556772 0.901174 Ba\n0.655598 0.952851 0.098826 Ba\n0.047149 0.145975 0.702747 Ba\n0.250000 0.750000 0.500000 Ba\n0.443228 0.344402 0.297253 Ba\n0.398432 0.201686 0.600118 Ca\n0.798314 0.398432 0.196745 Ca\n0.201686 0.601568 0.803255 Ca\n0.601568 0.798314 0.399882 Ca\n0.306420 0.898426 0.204846 Nb\n0.101574 0.306420 0.407994 Nb\n0.500000 0.500000 0.000000 Nb\n0.693580 0.101574 0.795154 Nb\n0.898426 0.693580 0.592006 Nb\n0.000000 0.000000 0.000000 Nb\n0.525381 0.135626 0.195208 O\n0.330173 0.525381 0.389755 O\n0.753918 0.753918 0.000000 O\n0.940418 0.330173 0.804792 O\n0.135626 0.940418 0.610245 O\n0.246973 0.763541 0.010515 O\n0.046915 0.141533 0.188448 O\n0.453416 0.361577 0.814994 O\n0.658727 0.958107 0.616834 O\n0.855235 0.559312 0.414547 O\n0.141533 0.953085 0.094618 O\n0.958107 0.341273 0.299380 O\n0.361577 0.546584 0.908161 O\n0.559312 0.144765 0.704077 O\n0.763541 0.753027 0.516568 O\n0.059582 0.669827 0.195208 O\n0.864374 0.059582 0.389755 O\n0.246082 0.246082 0.000000 O\n0.474619 0.864374 0.804792 O\n0.669827 0.474619 0.610245 O\n0.341273 0.041893 0.383166 O\n0.144765 0.440688 0.585453 O\n0.546584 0.638423 0.185006 O\n0.753027 0.236459 0.989485 O\n0.953085 0.858467 0.811552 O\n0.440688 0.855235 0.295923 O\n0.236459 0.246973 0.483432 O\n0.638423 0.453416 0.091839 O\n0.858467 0.046915 0.905382 O\n0.041893 0.658727 0.700620 O\n",
"nsites": 50,
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"elements": [
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],
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"density_atomic": 0.06359314221634307,
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"volume_molar": 9.46979587753779,
"formula_full": "Ba10 Ca4 Nb6 O30",
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"spacegroup": 87
},
{
"id": "mp-771939",
"created_at": "2022-09-04T14:42:10.132997Z",
"structure_string": "Li2 Ti4 Ni2 P4 O20\n1.0\n7.420633 0.000000 0.000000\n0.000000 6.515768 0.000000\n0.000000 0.002362 7.405289\nLi Ti Ni P O\n2 4 2 4 20\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.782210 0.245814 0.661095 Ti\n0.717790 0.245814 0.161095 Ti\n0.282210 0.754186 0.838905 Ti\n0.217790 0.754186 0.338905 Ti\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.368790 0.250513 0.874418 P\n0.131210 0.250513 0.374418 P\n0.868790 0.749487 0.625582 P\n0.631210 0.749487 0.125582 P\n0.248171 0.056946 0.869350 O\n0.251829 0.056946 0.369350 O\n0.847559 0.259903 0.896608 O\n0.015986 0.250795 0.545935 O\n0.652441 0.259903 0.396608 O\n0.484014 0.250795 0.045935 O\n0.491499 0.260490 0.703069 O\n0.008501 0.260490 0.203069 O\n0.241823 0.439976 0.873038 O\n0.258177 0.439976 0.373038 O\n0.741823 0.560024 0.626962 O\n0.758177 0.560024 0.126962 O\n0.991499 0.739510 0.796931 O\n0.508501 0.739510 0.296931 O\n0.515986 0.749205 0.954065 O\n0.347559 0.740097 0.603392 O\n0.984014 0.749205 0.454065 O\n0.152441 0.740097 0.103392 O\n0.748171 0.943054 0.630650 O\n0.751829 0.943054 0.130650 O\n",
"nsites": 32,
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"elements": [
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"P",
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],
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"density_atomic": 0.0893719842855689,
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"formula_full": "Li2 Ti4 Ni2 P4 O20",
"formula_reduced": "LiTi2Ni(PO5)2",
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"energy": -257.48730958,
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"spacegroup": 14
},
{
"id": "mp-981392",
"created_at": "2022-09-04T14:42:10.134786Z",
"structure_string": "Ho1 Hf1 Os2\n1.0\n0.000000 3.319989 3.319989\n3.319989 0.000000 3.319989\n3.319989 3.319989 0.000000\nHo Hf Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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"formula_full": "Ho1 Hf1 Os2",
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"energy": -38.51307776,
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"updated_at": "2021-11-28T01:35:37.781000Z",
"spacegroup": 225
},
{
"id": "mp-19922",
"created_at": "2022-09-04T14:42:10.152627Z",
"structure_string": "Lu4 Ni4 Ge4\n1.0\n4.174614 0.000000 0.000000\n0.000000 6.740096 0.000000\n0.000000 0.000000 7.215712\nLu Ni Ge\n4 4 4\ndirect\n0.250000 0.506737 0.706888 Lu\n0.750000 0.493263 0.293112 Lu\n0.250000 0.006737 0.793112 Lu\n0.750000 0.993263 0.206888 Lu\n0.250000 0.807622 0.418663 Ni\n0.750000 0.692378 0.918663 Ni\n0.250000 0.307622 0.081337 Ni\n0.750000 0.192378 0.581337 Ni\n0.250000 0.199391 0.410107 Ge\n0.750000 0.300609 0.910107 Ge\n0.250000 0.699391 0.089893 Ge\n0.750000 0.800609 0.589893 Ge\n",
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"elements": [
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],
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"density": 10.020630638940563,
"density_atomic": 0.05910437749920305,
"volume": 203.03064692901648,
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"formula_full": "Lu4 Ni4 Ge4",
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"formula_anonymous": "ABC",
"energy": -69.48440277,
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"updated_at": "2021-11-28T01:35:39.212000Z",
"spacegroup": 62
},
{
"id": "mp-23267",
"created_at": "2022-09-04T14:42:10.162917Z",
"structure_string": "Be2 Cl4\n1.0\n-2.623531 2.868956 5.315988\n2.623531 -2.868956 5.315988\n2.623531 2.868956 -5.315988\nBe Cl\n2 4\ndirect\n0.000000 0.750000 0.750000 Be\n0.000000 0.250000 0.250000 Be\n0.295422 0.603482 0.691940 Cl\n0.704578 0.396518 0.308060 Cl\n0.911542 0.103482 0.808060 Cl\n0.088458 0.896518 0.191940 Cl\n",
"nsites": 6,
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"elements": [
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],
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"volume": 160.0494076711557,
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"formula_reduced": "BeCl2",
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"energy": -25.89777477,
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"spacegroup": 72
},
{
"id": "mp-684726",
"created_at": "2022-09-04T14:42:10.169802Z",
"structure_string": "La39 Se56\n1.0\n7.428433 -0.002008 -2.639644\n-3.708458 6.448853 -2.618465\n-0.115326 -0.018318 55.106058\nLa Se\n39 56\ndirect\n0.130221 0.752096 0.982859 La\n0.122410 0.747818 0.838803 La\n0.248981 0.623558 0.910134 La\n0.375640 0.251184 0.946487 La\n0.249454 0.625328 0.767918 La\n0.126667 0.750820 0.696842 La\n0.623984 0.374147 0.892173 La\n0.374304 0.249765 0.803493 La\n0.747382 0.870274 0.874012 La\n0.121964 0.749516 0.552641 La\n0.876891 0.126196 0.964458 La\n0.252378 0.630130 0.626079 La\n0.750754 0.875961 0.732593 La\n0.375704 0.250701 0.661155 La\n0.624653 0.374812 0.750186 La\n0.874067 0.124959 0.821098 La\n0.237387 0.614487 0.477999 La\n0.367729 0.248558 0.516046 La\n0.751970 0.877375 0.589592 La\n0.628568 0.377029 0.607580 La\n0.879727 0.128855 0.679124 La\n0.235329 0.619954 0.338190 La\n0.737224 0.855104 0.441553 La\n0.360531 0.242807 0.372130 La\n0.607679 0.348822 0.460983 La\n0.875868 0.124034 0.535312 La\n0.243804 0.633769 0.197824 La\n0.746623 0.869040 0.301333 La\n0.378166 0.250138 0.232802 La\n0.623397 0.362825 0.321180 La\n0.879107 0.126813 0.391844 La\n0.251658 0.640698 0.057714 La\n0.752479 0.880584 0.161209 La\n0.391508 0.257743 0.093128 La\n0.626950 0.369173 0.180277 La\n0.885998 0.136269 0.251271 La\n0.754539 0.884186 0.019069 La\n0.639027 0.386236 0.038752 La\n0.892995 0.140010 0.110606 La\n0.999350 0.850364 0.928471 Se\n0.998888 0.350134 0.928432 Se\n0.498647 0.000817 0.977740 Se\n0.000116 0.848867 0.785795 Se\n0.150626 0.151022 0.878847 Se\n0.000282 0.348835 0.785752 Se\n0.349043 0.500699 0.857350 Se\n0.647472 0.647845 0.949344 Se\n0.999056 0.848848 0.642896 Se\n0.999764 0.348371 0.642781 Se\n0.150392 0.150354 0.735822 Se\n0.500713 0.000420 0.906999 Se\n0.348766 0.500151 0.714199 Se\n0.651403 0.651165 0.807427 Se\n0.500270 0.000371 0.835701 Se\n0.004317 0.857769 0.501155 Se\n0.849013 0.499909 0.857264 Se\n0.499193 0.999237 0.764090 Se\n0.153653 0.153360 0.593564 Se\n0.003814 0.359169 0.501254 Se\n0.354250 0.501443 0.571882 Se\n0.650823 0.650636 0.664293 Se\n0.499189 0.999847 0.692617 Se\n0.996197 0.854715 0.356010 Se\n0.848300 0.499089 0.714179 Se\n0.500223 0.000122 0.621545 Se\n0.158462 0.164824 0.452837 Se\n0.001324 0.343838 0.357383 Se\n0.358899 0.498228 0.429664 Se\n0.503869 0.004015 0.551463 Se\n0.656739 0.658692 0.522942 Se\n0.993676 0.851754 0.212439 Se\n0.854677 0.501703 0.571989 Se\n0.512922 0.009152 0.481723 Se\n0.155522 0.157991 0.308107 Se\n0.999604 0.341558 0.213640 Se\n0.359767 0.494263 0.286505 Se\n0.503868 0.002211 0.407219 Se\n0.636481 0.647618 0.377718 Se\n0.993190 0.851807 0.069535 Se\n0.846390 0.502148 0.429751 Se\n0.148891 0.152131 0.164302 Se\n0.508313 0.004147 0.338080 Se\n0.994465 0.335556 0.069483 Se\n0.357080 0.492677 0.143074 Se\n0.502890 0.001434 0.263634 Se\n0.632774 0.643236 0.233970 Se\n0.842609 0.498448 0.285858 Se\n0.509181 0.004216 0.194509 Se\n0.144286 0.141115 0.019252 Se\n0.351960 0.497095 0.999439 Se\n0.500726 0.998460 0.119690 Se\n0.632602 0.639037 0.090767 Se\n0.841532 0.495531 0.142135 Se\n0.495030 0.995778 0.048417 Se\n0.849799 0.496003 0.999044 Se\n",
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"elements": [
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"density": 6.195883178910234,
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"volume": 2636.9389434616155,
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"formula_full": "La39 Se56",
"formula_reduced": "La39Se56",
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"energy": -605.76686929,
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"spacegroup": 1
},
{
"id": "mp-1646892",
"created_at": "2022-09-04T14:42:10.174023Z",
"structure_string": "Li14 Mn10 O24\n1.0\n4.975759 -0.028031 -1.086141\n1.502024 7.367961 2.053210\n4.630002 -0.227590 10.963158\nLi Mn O\n14 10 24\ndirect\n0.744748 0.000771 0.247247 Li\n0.255279 0.999183 0.752782 Li\n0.453703 0.165117 0.044846 Li\n0.953711 0.159573 0.535863 Li\n0.046283 0.840335 0.464199 Li\n0.546299 0.835026 0.955117 Li\n0.227433 0.159517 0.290191 Li\n0.722776 0.160223 0.792820 Li\n0.277372 0.839915 0.207147 Li\n0.772420 0.840342 0.709872 Li\n0.383018 0.499262 0.133371 Li\n0.884420 0.501894 0.623419 Li\n0.115571 0.498167 0.376488 Li\n0.617099 0.500695 0.866637 Li\n0.499948 0.999885 0.500045 Mn\n0.999818 0.000102 0.000109 Mn\n0.909670 0.327535 0.083683 Mn\n0.415941 0.330780 0.583231 Mn\n0.583923 0.669053 0.416798 Mn\n0.090520 0.672538 0.916232 Mn\n0.666786 0.326067 0.328939 Mn\n0.164667 0.331186 0.829604 Mn\n0.835372 0.668972 0.170355 Mn\n0.333143 0.673941 0.671073 Mn\n0.827821 0.088341 0.397890 O\n0.325826 0.095252 0.898734 O\n0.674103 0.904740 0.101339 O\n0.172098 0.911604 0.602104 O\n0.084973 0.085384 0.127478 O\n0.590025 0.087192 0.627837 O\n0.409920 0.912700 0.372217 O\n0.914972 0.914731 0.872544 O\n0.748589 0.425428 0.483211 O\n0.235593 0.414636 0.966325 O\n0.764351 0.585517 0.033604 O\n0.251486 0.574497 0.516772 O\n0.003727 0.424652 0.231020 O\n0.493347 0.424373 0.735371 O\n0.506692 0.575563 0.264616 O\n0.996397 0.575323 0.768928 O\n0.164934 0.761837 0.071007 O\n0.668710 0.763847 0.567568 O\n0.331302 0.236045 0.432441 O\n0.835096 0.238272 0.928980 O\n0.911741 0.736977 0.302985 O\n0.424581 0.744956 0.823567 O\n0.575521 0.255092 0.176400 O\n0.088274 0.262963 0.696995 O\n",
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"volume": 441.8662959041921,
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"formula_full": "Li14 Mn10 O24",
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},
{
"id": "mp-18974",
"created_at": "2022-09-04T14:42:10.177469Z",
"structure_string": "Ho4 Ni4 O12\n1.0\n5.184230 0.000000 0.000000\n0.000000 5.658318 0.000000\n0.000000 0.000000 7.407405\nHo Ni O\n4 4 12\ndirect\n0.477146 0.417697 0.750000 Ho\n0.022854 0.917697 0.750000 Ho\n0.522854 0.582303 0.250000 Ho\n0.977146 0.082303 0.250000 Ho\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.696062 0.311860 0.447175 O\n0.803938 0.811860 0.052825 O\n0.303938 0.688140 0.552825 O\n0.196062 0.188140 0.947175 O\n0.196062 0.188140 0.552825 O\n0.303938 0.688140 0.947175 O\n0.803938 0.811860 0.447175 O\n0.696062 0.311860 0.052825 O\n0.109036 0.467342 0.250000 O\n0.390964 0.967342 0.250000 O\n0.890964 0.532658 0.750000 O\n0.609036 0.032658 0.750000 O\n",
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