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{
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{
"id": "mp-1247002",
"created_at": "2022-09-04T14:42:10.174915Z",
"structure_string": "Zr2 Cr2 Ag2 S8\n1.0\n12.850904 0.000000 -5.742211\n0.000000 3.604342 0.000000\n-0.111415 0.000000 6.191871\nZr Cr Ag S\n2 2 2 8\ndirect\n0.754588 0.000000 0.757462 Zr\n0.745412 0.500000 0.242538 Zr\n0.241534 0.000000 0.226639 Cr\n0.258466 0.500000 0.773361 Cr\n0.016640 0.500000 0.512565 Ag\n0.483360 0.000000 0.487435 Ag\n0.144655 0.500000 0.979304 S\n0.872721 0.500000 0.036077 S\n0.627279 0.000000 0.963923 S\n0.355345 0.000000 0.020696 S\n0.155937 0.000000 0.496904 S\n0.868915 0.000000 0.528009 S\n0.631085 0.500000 0.471991 S\n0.344063 0.500000 0.503096 S\n",
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"formula_full": "Zr2 Cr2 Ag2 S8",
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{
"id": "mp-1112011",
"created_at": "2022-09-04T14:42:10.191258Z",
"structure_string": "K2 V1 Hg1 F6\n1.0\n6.714623 0.000000 0.000000\n3.357312 5.815034 0.000000\n3.357312 1.938345 5.482467\nK V Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Hg\n0.196834 0.803166 0.196834 F\n0.803166 0.803166 0.196834 F\n0.803166 0.196834 0.803166 F\n0.803166 0.196834 0.196834 F\n0.196834 0.803166 0.803166 F\n0.196834 0.196834 0.803166 F\n",
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"F"
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"spacegroup": 225
},
{
"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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"volume": 786.248300640667,
"volume_molar": 9.46979587753779,
"formula_full": "Ba10 Ca4 Nb6 O30",
"formula_reduced": "Ba5Ca2Nb3O15",
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"energy": -396.92332495,
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"updated_at": "2021-11-28T01:35:43.007000Z",
"spacegroup": 87
},
{
"id": "mp-777573",
"created_at": "2022-09-04T14:42:07.282064Z",
"structure_string": "Li8 Fe8 S12 O48\n1.0\n8.716209 0.000000 0.000000\n0.000000 8.897348 0.000000\n0.000000 0.000000 12.478014\nLi Fe S O\n8 8 12 48\ndirect\n0.218050 0.276144 0.182106 Li\n0.781950 0.776144 0.182106 Li\n0.281950 0.776144 0.317894 Li\n0.718050 0.276144 0.317894 Li\n0.281950 0.723856 0.682106 Li\n0.718050 0.223856 0.682106 Li\n0.218050 0.223856 0.817894 Li\n0.781950 0.723856 0.817894 Li\n0.252305 0.959273 0.111063 Fe\n0.747695 0.459273 0.111063 Fe\n0.752305 0.959273 0.388937 Fe\n0.247695 0.459273 0.388937 Fe\n0.247695 0.040727 0.611063 Fe\n0.752305 0.540727 0.611063 Fe\n0.252305 0.540727 0.888937 Fe\n0.747695 0.040727 0.888937 Fe\n0.456642 0.250000 0.000000 S\n0.543358 0.750000 0.000000 S\n0.101233 0.604519 0.146462 S\n0.898767 0.104519 0.146462 S\n0.398767 0.104519 0.353538 S\n0.601233 0.604519 0.353538 S\n0.043358 0.750000 0.500000 S\n0.956642 0.250000 0.500000 S\n0.398767 0.395481 0.646462 S\n0.601233 0.895481 0.646462 S\n0.101233 0.895481 0.853538 S\n0.898767 0.395481 0.853538 S\n0.136122 0.576059 0.034036 O\n0.863878 0.076059 0.034036 O\n0.549254 0.362609 0.056928 O\n0.450746 0.862609 0.056928 O\n0.355632 0.174511 0.080616 O\n0.644368 0.674511 0.080616 O\n0.069696 0.109474 0.161731 O\n0.930304 0.609474 0.161731 O\n0.166136 0.751867 0.182678 O\n0.833864 0.251867 0.182678 O\n0.834101 0.982406 0.215652 O\n0.165899 0.482406 0.215652 O\n0.334101 0.982406 0.284348 O\n0.665899 0.482406 0.284348 O\n0.666136 0.751867 0.317322 O\n0.333864 0.251867 0.317322 O\n0.430304 0.609474 0.338269 O\n0.569696 0.109474 0.338269 O\n0.144368 0.674511 0.419384 O\n0.855632 0.174511 0.419384 O\n0.049254 0.362609 0.443072 O\n0.950746 0.862609 0.443072 O\n0.636122 0.576059 0.465964 O\n0.363878 0.076059 0.465964 O\n0.363878 0.423941 0.534036 O\n0.636122 0.923941 0.534036 O\n0.049254 0.137391 0.556928 O\n0.950746 0.637391 0.556928 O\n0.144368 0.825489 0.580616 O\n0.855632 0.325489 0.580616 O\n0.430304 0.890526 0.661731 O\n0.569696 0.390526 0.661731 O\n0.333864 0.248133 0.682678 O\n0.666136 0.748133 0.682678 O\n0.334101 0.517594 0.715652 O\n0.665899 0.017594 0.715652 O\n0.165899 0.017594 0.784348 O\n0.834101 0.517594 0.784348 O\n0.166136 0.748133 0.817322 O\n0.833864 0.248133 0.817322 O\n0.069696 0.390526 0.838269 O\n0.930304 0.890526 0.838269 O\n0.355632 0.325489 0.919384 O\n0.644368 0.825489 0.919384 O\n0.450746 0.637391 0.943072 O\n0.549254 0.137391 0.943072 O\n0.136122 0.923941 0.965964 O\n0.863878 0.423941 0.965964 O\n",
"nsites": 76,
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"elements": [
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"S",
"O"
],
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"density": 2.840035055964219,
"density_atomic": 0.07853801327460229,
"volume": 967.6842694539737,
"volume_molar": 7.667803791959996,
"formula_full": "Li8 Fe8 S12 O48",
"formula_reduced": "Li2Fe2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -523.47064473,
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"updated_at": "2021-11-28T01:35:38.746000Z",
"spacegroup": 60
},
{
"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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"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",
"nsites": 4,
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],
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"density": 16.423886578476395,
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"volume": 73.18800852401033,
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"formula_full": "Ho1 Hf1 Os2",
"formula_reduced": "HoHfOs2",
"formula_anonymous": "ABC2",
"energy": -38.51307776,
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"updated_at": "2021-11-28T01:35:37.781000Z",
"spacegroup": 225
},
{
"id": "mp-1228567",
"created_at": "2022-09-04T14:42:10.147999Z",
"structure_string": "Ba4 Na2 Mn6 F22\n1.0\n12.125411 -3.558444 0.000000\n12.125411 3.558444 0.000000\n11.081115 0.000000 6.074292\nBa Na Mn F\n4 2 6 22\ndirect\n0.688650 0.688650 0.688650 Ba\n0.188650 0.188650 0.188650 Ba\n0.310146 0.310146 0.310146 Ba\n0.810146 0.810146 0.810146 Ba\n0.499814 0.499814 0.499814 Na\n0.999814 0.999814 0.999814 Na\n0.197761 0.744405 0.306706 Mn\n0.744405 0.306706 0.197761 Mn\n0.306706 0.197761 0.744405 Mn\n0.244405 0.697761 0.806706 Mn\n0.697761 0.806706 0.244405 Mn\n0.806706 0.244405 0.697761 Mn\n0.574142 0.574142 0.574142 F\n0.074142 0.074142 0.074142 F\n0.430480 0.430480 0.430480 F\n0.930480 0.930480 0.930480 F\n0.337610 0.671820 0.907936 F\n0.671820 0.907936 0.337610 F\n0.907936 0.337610 0.671820 F\n0.171820 0.837610 0.407936 F\n0.837610 0.407936 0.171820 F\n0.407936 0.171820 0.837610 F\n0.675026 0.313810 0.089695 F\n0.313810 0.089695 0.675026 F\n0.089695 0.675026 0.313810 F\n0.813810 0.175026 0.589695 F\n0.175026 0.589695 0.813810 F\n0.589695 0.813810 0.175026 F\n0.509416 0.220903 0.017780 F\n0.220903 0.017780 0.509416 F\n0.017780 0.509416 0.220903 F\n0.720903 0.009416 0.517780 F\n0.009416 0.517780 0.720903 F\n0.517780 0.720903 0.009416 F\n",
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"elements": [
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"density": 4.254066337892176,
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"volume": 524.1821946529157,
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"formula_full": "Ba4 Na2 Mn6 F22",
"formula_reduced": "Ba2NaMn3F11",
"formula_anonymous": "AB2C3D11",
"energy": -222.36509572,
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"spacegroup": 161
},
{
"id": "mp-1175644",
"created_at": "2022-09-04T14:42:07.552859Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.874283 -0.173361 1.395815\n2.291102 7.342554 -0.605358\n-0.356167 -0.176319 7.705243\nLi Mn Co O\n9 2 5 16\ndirect\n0.009148 0.115437 0.368651 Li\n0.990852 0.631349 0.884563 Li\n0.501300 0.000030 0.494278 Li\n0.498700 0.505722 0.999970 Li\n0.001428 0.878628 0.626251 Li\n0.998572 0.373749 0.121372 Li\n0.496172 0.753714 0.758996 Li\n0.503828 0.241004 0.246286 Li\n0.500000 0.875030 0.124970 Li\n0.000000 0.996823 0.003177 Mn\n0.500000 0.631163 0.368837 Mn\n0.000000 0.499973 0.500027 Co\n0.500000 0.373617 0.626383 Co\n0.000000 0.751054 0.248946 Co\n0.000000 0.247659 0.752341 Co\n0.500000 0.122173 0.877827 Co\n0.782143 0.988886 0.237911 O\n0.760567 0.496264 0.742264 O\n0.246153 0.853031 0.368561 O\n0.267956 0.358228 0.864744 O\n0.745548 0.739323 0.482252 O\n0.773627 0.239126 0.996330 O\n0.264696 0.614472 0.609114 O\n0.249892 0.116149 0.101431 O\n0.239433 0.257736 0.503736 O\n0.217857 0.762089 0.011114 O\n0.732044 0.135256 0.641772 O\n0.753847 0.631439 0.146969 O\n0.226373 0.003670 0.760874 O\n0.254452 0.517748 0.260677 O\n0.750108 0.898569 0.883851 O\n0.735304 0.390886 0.385528 O\n",
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"O"
],
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"density": 4.26707075394498,
"density_atomic": 0.1137343232222249,
"volume": 281.35745739195517,
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"formula_full": "Li9 Mn2 Co5 O16",
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"formula_anonymous": "A2B5C9D16",
"energy": -209.19977333,
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{
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"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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{
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}