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{
"id": "mp-705448",
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"structure_string": "Li16 Ni16 P16 O64\n1.0\n4.968061 8.634514 0.000000\n-4.968061 8.634514 0.000000\n0.000000 5.799440 16.254618\nLi Ni P O\n16 16 16 64\ndirect\n0.378675 0.240281 0.062636 Li\n0.876679 0.244594 0.062524 Li\n0.132953 0.003454 0.313639 Li\n0.059987 0.640774 0.813733 Li\n0.240281 0.378675 0.562636 Li\n0.244594 0.876679 0.562524 Li\n0.740979 0.821889 0.561935 Li\n0.558383 0.634118 0.814201 Li\n0.640774 0.059987 0.313733 Li\n0.125241 0.502353 0.314388 Li\n0.502353 0.125241 0.814388 Li\n0.740938 0.319732 0.564043 Li\n0.003454 0.132953 0.813639 Li\n0.319732 0.740938 0.064043 Li\n0.634118 0.558383 0.314201 Li\n0.821889 0.740979 0.061935 Li\n0.758980 0.127499 0.439563 Ni\n0.261645 0.180898 0.438371 Ni\n0.624193 0.766341 0.939389 Ni\n0.871804 0.499519 0.685239 Ni\n0.260041 0.681580 0.439735 Ni\n0.180898 0.261645 0.938371 Ni\n0.866743 0.998486 0.684373 Ni\n0.127499 0.758980 0.939563 Ni\n0.370139 0.451491 0.684147 Ni\n0.998486 0.866743 0.184373 Ni\n0.766341 0.624193 0.439389 Ni\n0.946752 0.369162 0.186208 Ni\n0.369162 0.946752 0.686208 Ni\n0.499519 0.871804 0.185239 Ni\n0.451491 0.370139 0.184147 Ni\n0.681580 0.260041 0.939735 Ni\n0.370709 0.442276 0.873822 P\n0.816578 0.944820 0.874599 P\n0.314213 0.940997 0.876371 P\n0.126997 0.561781 0.129749 P\n0.061445 0.186141 0.627328 P\n0.683711 0.064718 0.127215 P\n0.442276 0.370709 0.373822 P\n0.563087 0.630937 0.627705 P\n0.944820 0.816578 0.374599 P\n0.630937 0.563087 0.127705 P\n0.064718 0.683711 0.627215 P\n0.561781 0.126997 0.629749 P\n0.940997 0.314213 0.376371 P\n0.186141 0.061445 0.127328 P\n0.442568 0.872358 0.373877 P\n0.872358 0.442568 0.873877 P\n0.374090 0.913628 0.295123 O\n0.863675 0.417300 0.299015 O\n0.550587 0.488954 0.616293 O\n0.325328 0.333955 0.951061 O\n0.608095 0.235834 0.362027 O\n0.608333 0.727975 0.365588 O\n0.397091 0.828283 0.950899 O\n0.044217 0.856421 0.610556 O\n0.727975 0.608333 0.865588 O\n0.139746 0.586441 0.704660 O\n0.011125 0.458909 0.886508 O\n0.333955 0.325328 0.451061 O\n0.448882 0.517879 0.384151 O\n0.587882 0.641896 0.204116 O\n0.168591 0.674794 0.054646 O\n0.634338 0.081693 0.706255 O\n0.107277 0.807657 0.364319 O\n0.913628 0.374090 0.795123 O\n0.604139 0.177664 0.052065 O\n0.828283 0.397091 0.450899 O\n0.873521 0.918818 0.295239 O\n0.856421 0.044217 0.110556 O\n0.899833 0.693520 0.639278 O\n0.396063 0.772509 0.639574 O\n0.270718 0.395832 0.140920 O\n0.641896 0.587882 0.704116 O\n0.107202 0.302604 0.362311 O\n0.081693 0.634338 0.206255 O\n0.488954 0.550587 0.116293 O\n0.079916 0.138292 0.205645 O\n0.145701 0.956828 0.892169 O\n0.187999 0.901198 0.140100 O\n0.918818 0.873521 0.795239 O\n0.361912 0.412340 0.298474 O\n0.458909 0.011125 0.386508 O\n0.828283 0.332417 0.949172 O\n0.545216 0.990385 0.614726 O\n0.173920 0.107801 0.552245 O\n0.990385 0.545216 0.114726 O\n0.177664 0.604139 0.552065 O\n0.395832 0.270718 0.640920 O\n0.647359 0.962287 0.890110 O\n0.043361 0.355719 0.611544 O\n0.235834 0.608095 0.862027 O\n0.693520 0.899833 0.139278 O\n0.332417 0.828283 0.449172 O\n0.586441 0.139746 0.204660 O\n0.671865 0.673076 0.051522 O\n0.673076 0.671865 0.551522 O\n0.107801 0.173920 0.052245 O\n0.962287 0.647359 0.390110 O\n0.807657 0.107277 0.864319 O\n0.412340 0.361912 0.798474 O\n0.899452 0.825719 0.948034 O\n0.417300 0.863675 0.799015 O\n0.825719 0.899452 0.448034 O\n0.302604 0.107202 0.862311 O\n0.674794 0.168591 0.554646 O\n0.956828 0.145701 0.392169 O\n0.517879 0.448882 0.884151 O\n0.772509 0.396063 0.139574 O\n0.355719 0.043361 0.111544 O\n0.901198 0.187999 0.640100 O\n0.138292 0.079916 0.705645 O\n",
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"elements": [
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"P",
"O"
],
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"density": 3.059839322117033,
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"formula_full": "Li16 Ni16 P16 O64",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:34:37.981000Z",
"spacegroup": 9
},
{
"id": "mp-1105258",
"created_at": "2022-09-04T14:39:09.121016Z",
"structure_string": "Ca2 Cl4 O8\n1.0\n3.682283 -5.595285 0.917890\n-7.036768 1.734194 0.307324\n-0.096225 0.049843 -8.123046\nCa Cl O\n2 4 8\ndirect\n0.129115 0.203107 0.267449 Ca\n0.870885 0.796893 0.732551 Ca\n0.663669 0.336083 0.972946 Cl\n0.336331 0.663917 0.027054 Cl\n0.740359 0.689974 0.376799 Cl\n0.259641 0.310026 0.623201 Cl\n0.877010 0.878896 0.020401 O\n0.122990 0.121104 0.979599 O\n0.420389 0.057147 0.308030 O\n0.579611 0.942853 0.691970 O\n0.152316 0.525526 0.169155 O\n0.847684 0.474474 0.830845 O\n0.674727 0.171290 0.353936 O\n0.325273 0.828710 0.646064 O\n",
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"elements": [
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"Cl",
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],
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"density": 2.169239235133901,
"density_atomic": 0.0522593507798756,
"volume": 267.8946406925365,
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"formula_full": "Ca2 Cl4 O8",
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"energy": -63.45185517,
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"updated_at": "2021-11-28T01:34:41.229000Z",
"spacegroup": 2
},
{
"id": "mp-1235847",
"created_at": "2022-09-04T14:39:09.124004Z",
"structure_string": "Li1 V1 Fe1 P4 O14\n1.0\n4.899496 -0.028325 0.139964\n-0.059584 8.173564 -0.030802\n-2.098159 0.007979 6.623551\nLi V Fe P O\n1 1 1 4 14\ndirect\n0.653077 0.413229 0.254085 Li\n0.193733 0.503758 0.724054 V\n0.769134 0.999893 0.264466 Fe\n0.365589 0.189560 0.497790 P\n0.213156 0.769630 0.100693 P\n0.733035 0.270050 0.889122 P\n0.600736 0.692178 0.491617 P\n0.975027 0.339944 0.810494 O\n0.129469 0.661903 0.912520 O\n0.139632 0.058238 0.451336 O\n0.247159 0.362703 0.509470 O\n0.423461 0.663176 0.641558 O\n0.538446 0.409300 0.924973 O\n0.553094 0.147194 0.723501 O\n0.403551 0.641367 0.270042 O\n0.403256 0.914372 0.085841 O\n0.564189 0.197023 0.361571 O\n0.694653 0.868010 0.492119 O\n0.836481 0.564020 0.515251 O\n0.846598 0.173919 0.078539 O\n0.952687 0.810433 0.167479 O\n",
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{
"id": "mp-541101",
"created_at": "2022-09-04T14:39:09.126978Z",
"structure_string": "Ho2 H36 C6 S6 O36 F18\n1.0\n6.853739 -11.871025 0.000000\n6.853739 11.871025 0.000000\n0.000000 0.000000 7.525894\nHo H C S O F\n2 36 6 6 36 18\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.099184 0.449165 0.355755 H\n0.650019 0.099184 0.855755 H\n0.449165 0.349981 0.855755 H\n0.550835 0.650019 0.355755 H\n0.349981 0.900816 0.355755 H\n0.900816 0.550835 0.855755 H\n0.900816 0.550835 0.644245 H\n0.349981 0.900816 0.144245 H\n0.550835 0.650019 0.144245 H\n0.449165 0.349981 0.644245 H\n0.650019 0.099184 0.644245 H\n0.099184 0.449165 0.144245 H\n0.362591 0.492110 0.448477 H\n0.870480 0.362591 0.948477 H\n0.492110 0.129520 0.948477 H\n0.507890 0.870480 0.448477 H\n0.129520 0.637409 0.448477 H\n0.637409 0.507890 0.948477 H\n0.637409 0.507890 0.551523 H\n0.129520 0.637409 0.051523 H\n0.507890 0.870480 0.051523 H\n0.492110 0.129520 0.551523 H\n0.870480 0.362591 0.551523 H\n0.362591 0.492110 0.051523 H\n0.279778 0.512860 0.567744 H\n0.766918 0.279778 0.067744 H\n0.512860 0.233082 0.067744 H\n0.487140 0.766918 0.567744 H\n0.233082 0.720222 0.567744 H\n0.720222 0.487140 0.067744 H\n0.720222 0.487140 0.432256 H\n0.233082 0.720222 0.932256 H\n0.487140 0.766918 0.932256 H\n0.512860 0.233082 0.432256 H\n0.766918 0.279778 0.432256 H\n0.279778 0.512860 0.932256 H\n0.231616 0.204793 0.250000 C\n0.026823 0.231616 0.750000 C\n0.204793 0.973177 0.750000 C\n0.795207 0.026823 0.250000 C\n0.973177 0.768384 0.250000 C\n0.768384 0.795207 0.750000 C\n0.383590 0.316604 0.250000 S\n0.066986 0.383590 0.750000 S\n0.316604 0.933014 0.750000 S\n0.683396 0.066986 0.250000 S\n0.933014 0.616410 0.250000 S\n0.616410 0.683396 0.750000 S\n0.143571 0.487817 0.250000 O\n0.655754 0.143571 0.750000 O\n0.487817 0.344246 0.750000 O\n0.512183 0.655754 0.250000 O\n0.344246 0.856429 0.250000 O\n0.856429 0.512183 0.750000 O\n0.337220 0.546522 0.473226 O\n0.790698 0.337220 0.973226 O\n0.546522 0.209302 0.973226 O\n0.453478 0.790698 0.473226 O\n0.209302 0.662780 0.473226 O\n0.662780 0.453478 0.973226 O\n0.662780 0.453478 0.526774 O\n0.209302 0.662780 0.026774 O\n0.453478 0.790698 0.026774 O\n0.546522 0.209302 0.526774 O\n0.790698 0.337220 0.526774 O\n0.337220 0.546522 0.026774 O\n0.443692 0.252991 0.250000 O\n0.190701 0.443692 0.750000 O\n0.252991 0.809299 0.750000 O\n0.747009 0.190701 0.250000 O\n0.809299 0.556308 0.250000 O\n0.556308 0.747009 0.750000 O\n0.397415 0.379350 0.414410 O\n0.018065 0.397415 0.914410 O\n0.379350 0.981935 0.914410 O\n0.620650 0.018065 0.414410 O\n0.981935 0.602585 0.414410 O\n0.602585 0.620650 0.914410 O\n0.602585 0.620650 0.585590 O\n0.981935 0.602585 0.085590 O\n0.620650 0.018065 0.085590 O\n0.379350 0.981935 0.585590 O\n0.018065 0.397415 0.585590 O\n0.397415 0.379350 0.085590 O\n0.166634 0.253401 0.250000 F\n0.913232 0.166634 0.750000 F\n0.253401 0.086768 0.750000 F\n0.746599 0.913232 0.250000 F\n0.086768 0.833366 0.250000 F\n0.833366 0.746599 0.750000 F\n0.207601 0.139305 0.395866 F\n0.068297 0.207601 0.895866 F\n0.139305 0.931703 0.895866 F\n0.860695 0.068297 0.395866 F\n0.931703 0.792399 0.395866 F\n0.792399 0.860695 0.895866 F\n0.792399 0.860695 0.604134 F\n0.931703 0.792399 0.104134 F\n0.860695 0.068297 0.104134 F\n0.139305 0.931703 0.604134 F\n0.068297 0.207601 0.604134 F\n0.207601 0.139305 0.104134 F\n",
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"formula_full": "Ho2 H36 C6 S6 O36 F18",
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"energy": -596.98466125,
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{
"id": "mp-38089",
"created_at": "2022-09-04T14:39:09.130246Z",
"structure_string": "Na20 Mn8 O18\n1.0\n5.642099 6.851851 0.000000\n-5.642099 6.851851 0.000000\n0.000000 2.435758 8.567578\nNa Mn O\n20 8 18\ndirect\n0.737550 0.268926 0.019859 Na\n0.438002 0.122922 0.111247 Na\n0.122922 0.438002 0.111247 Na\n0.730463 0.990943 0.269083 Na\n0.990943 0.730463 0.269083 Na\n0.540142 0.798639 0.186799 Na\n0.798639 0.540142 0.186799 Na\n0.139033 0.139033 0.446245 Na\n0.836610 0.219225 0.388694 Na\n0.219225 0.836610 0.388694 Na\n0.499323 0.499323 0.500559 Na\n0.995733 0.260744 0.735154 Na\n0.144941 0.699499 0.746763 Na\n0.699499 0.144941 0.746763 Na\n0.883930 0.883930 0.564292 Na\n0.281799 0.281799 0.847476 Na\n0.260744 0.995733 0.735154 Na\n0.877817 0.550241 0.864761 Na\n0.550241 0.877817 0.864761 Na\n0.268926 0.737550 0.019859 Na\n0.087571 0.087571 0.092474 Mn\n0.468225 0.468225 0.174320 Mn\n0.474215 0.167069 0.465812 Mn\n0.167069 0.474215 0.465812 Mn\n0.534124 0.828337 0.530738 Mn\n0.828337 0.534124 0.530738 Mn\n0.530103 0.530103 0.839518 Mn\n0.900445 0.900445 0.928679 Mn\n0.012319 0.692184 0.012577 O\n0.692184 0.012319 0.012577 O\n0.615385 0.615385 0.007776 O\n0.302894 0.615006 0.295969 O\n0.615006 0.302894 0.295969 O\n0.993108 0.401757 0.377533 O\n0.401757 0.993108 0.377533 O\n0.697100 0.697100 0.384074 O\n0.001440 0.001440 0.710544 O\n0.990697 0.990697 0.306952 O\n0.276801 0.276801 0.593132 O\n0.624529 0.002839 0.596509 O\n0.002839 0.624529 0.596509 O\n0.717139 0.398290 0.720246 O\n0.398290 0.717139 0.720246 O\n0.388338 0.388338 0.006576 O\n0.999493 0.299712 0.984749 O\n0.299712 0.999493 0.984749 O\n",
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{
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"structure_string": "Sr1 Co2 Ge2\n1.0\n-2.016675 2.016675 5.492057\n2.016675 -2.016675 5.492057\n2.016675 2.016675 -5.492057\nSr Co Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.640984 0.640984 0.000000 Ge\n0.359016 0.359016 0.000000 Ge\n",
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{
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