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{
"id": "mp-1215629",
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"structure_string": "Zn3 P1 Br3\n1.0\n4.063782 0.000000 0.000000\n0.000000 6.706797 0.000000\n0.000000 0.129532 7.071573\nZn P Br\n3 1 3\ndirect\n0.000000 0.475330 0.702483 Zn\n0.500000 0.498038 0.124817 Zn\n0.500000 0.027983 0.848614 Zn\n0.500000 0.371724 0.824364 P\n0.000000 0.871519 0.672379 Br\n0.500000 0.863736 0.162791 Br\n0.000000 0.387669 0.331203 Br\n",
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{
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"structure_string": "Cu15 Bi4 Se16 I4\n1.0\n0.000000 -4.088053 0.000000\n-9.682978 0.000000 0.051101\n0.121393 0.000000 -23.064700\nCu Bi Se I\n15 4 16 4\ndirect\n0.750000 0.368084 0.295734 Cu\n0.750000 0.860256 0.207830 Cu\n0.250000 0.633066 0.705258 Cu\n0.250000 0.140614 0.793168 Cu\n0.750000 0.477144 0.736712 Cu\n0.750000 0.975991 0.760577 Cu\n0.250000 0.520100 0.263701 Cu\n0.250000 0.023926 0.240401 Cu\n0.750000 0.350777 0.905010 Cu\n0.750000 0.848369 0.594494 Cu\n0.250000 0.650155 0.095188 Cu\n0.250000 0.152850 0.408380 Cu\n0.750000 0.961214 0.030081 Cu\n0.250000 0.530693 0.523066 Cu\n0.250000 0.038643 0.970080 Cu\n0.750000 0.282490 0.124062 Bi\n0.750000 0.775076 0.379645 Bi\n0.250000 0.717942 0.876343 Bi\n0.250000 0.220174 0.620446 Bi\n0.750000 0.455994 0.572061 Se\n0.750000 0.957183 0.921321 Se\n0.250000 0.559701 0.420670 Se\n0.250000 0.042520 0.078728 Se\n0.750000 0.038681 0.658429 Se\n0.750000 0.536357 0.840443 Se\n0.250000 0.964141 0.342178 Se\n0.250000 0.464006 0.159555 Se\n0.750000 0.166716 0.231390 Se\n0.750000 0.659158 0.270008 Se\n0.250000 0.834419 0.769126 Se\n0.250000 0.337890 0.729941 Se\n0.750000 0.141672 0.844915 Se\n0.750000 0.634021 0.651122 Se\n0.250000 0.858794 0.155754 Se\n0.250000 0.366521 0.350753 Se\n0.750000 0.179881 0.479179 I\n0.750000 0.683918 0.024598 I\n0.250000 0.812412 0.524728 I\n0.250000 0.315850 0.975134 I\n",
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"density": 6.475134610887557,
"density_atomic": 0.04271726089107574,
"volume": 912.9798865017506,
"volume_molar": 14.097675352724016,
"formula_full": "Cu15 Bi4 Se16 I4",
"formula_reduced": "Cu15Bi4(Se4I)4",
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"energy": -155.38731343,
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"spacegroup": 6
},
{
"id": "mp-1179265",
"created_at": "2022-09-04T14:41:15.215560Z",
"structure_string": "U4 Co6 O16\n1.0\n7.322315 0.000000 0.000000\n0.000000 5.416201 0.000000\n0.000000 1.567011 12.040284\nU Co O\n4 6 16\ndirect\n0.500000 0.928413 0.750575 U\n0.000000 0.051656 0.237456 U\n0.500000 0.096676 0.276609 U\n0.000000 0.971174 0.783748 U\n0.704581 0.052007 0.014786 Co\n0.296512 0.004956 0.513242 Co\n0.500000 0.583792 0.451845 Co\n0.703488 0.004956 0.513242 Co\n0.295419 0.052007 0.014786 Co\n0.000000 0.348721 0.953901 Co\n0.798206 0.050618 0.362493 O\n0.297356 0.164865 0.155624 O\n0.294920 0.956201 0.874735 O\n0.775242 0.928366 0.667422 O\n0.000000 0.297448 0.724491 O\n0.201794 0.050618 0.362493 O\n0.500000 0.274753 0.715335 O\n0.705080 0.956201 0.874735 O\n0.500000 0.724139 0.297967 O\n0.702644 0.164865 0.155624 O\n0.224758 0.928366 0.667422 O\n0.000000 0.641839 0.862313 O\n0.500000 0.771839 0.566184 O\n0.500000 0.239677 0.447167 O\n0.000000 0.703738 0.241487 O\n0.000000 0.060039 0.044876 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 5.4308554639105235,
"density_atomic": 0.054449442325728716,
"volume": 477.50718628966297,
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"formula_full": "U4 Co6 O16",
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"energy": -220.28557472,
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"updated_at": "2021-11-28T01:35:18.926000Z",
"spacegroup": 6
},
{
"id": "mp-1377991",
"created_at": "2022-09-04T14:41:15.897832Z",
"structure_string": "Mg3 V2 Bi2 O12\n1.0\n5.527174 0.000000 0.000000\n0.000000 6.908152 -3.121875\n0.000000 -0.083970 7.415343\nMg V Bi O\n3 2 2 12\ndirect\n0.750000 0.100191 0.272601 Mg\n0.249999 0.900205 0.726318 Mg\n0.249999 0.285498 0.106918 Mg\n0.750000 0.193759 0.800052 V\n0.249999 0.802849 0.201234 V\n0.249999 0.409881 0.595429 Bi\n0.750000 0.585925 0.408553 Bi\n0.750000 0.102163 0.544329 O\n0.249999 0.896080 0.455324 O\n0.249999 0.547678 0.098052 O\n0.750000 0.436935 0.898393 O\n0.002723 0.897429 0.125912 O\n0.485485 0.117800 0.886770 O\n0.014515 0.117800 0.886770 O\n0.497277 0.897429 0.125912 O\n0.500696 0.327463 0.330774 O\n0.016996 0.667468 0.654372 O\n0.999304 0.327463 0.330774 O\n0.483004 0.667468 0.654372 O\n",
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"elements": [
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"density": 4.626080561367235,
"density_atomic": 0.06745054843192856,
"volume": 281.6878504579529,
"volume_molar": 8.928230978103278,
"formula_full": "Mg3 V2 Bi2 O12",
"formula_reduced": "Mg3V2(BiO6)2",
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"energy": -131.80243439,
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"updated_at": "2021-11-28T01:35:15.843000Z",
"spacegroup": 6
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{
"id": "mp-1227467",
"created_at": "2022-09-04T14:41:16.396878Z",
"structure_string": "Ca2 La1 Nd1 Mn4 O12\n1.0\n7.690881 0.000000 0.000000\n0.000000 5.480611 0.000000\n0.000000 0.010145 5.495294\nCa La Nd Mn O\n2 1 1 4 12\ndirect\n0.500000 0.494107 0.534046 Ca\n0.000000 0.994363 0.967140 Ca\n0.000000 0.506682 0.472548 La\n0.500000 0.007239 0.035425 Nd\n0.251393 0.000087 0.501278 Mn\n0.749177 0.500439 0.999151 Mn\n0.748607 0.000087 0.501278 Mn\n0.250823 0.500439 0.999151 Mn\n0.211893 0.786068 0.213964 O\n0.785010 0.717019 0.716624 O\n0.711228 0.215948 0.784435 O\n0.292444 0.283004 0.282798 O\n0.288772 0.215948 0.784435 O\n0.707556 0.283004 0.282798 O\n0.788107 0.786068 0.213964 O\n0.214990 0.717019 0.716624 O\n0.500000 0.923913 0.481813 O\n0.500000 0.575760 0.984127 O\n0.000000 0.067995 0.516149 O\n0.000000 0.424807 0.012253 O\n",
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"elements": [
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"density": 5.5562521657552235,
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"formula_full": "Ca2 La1 Nd1 Mn4 O12",
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{
"id": "mp-774591",
"created_at": "2022-09-04T14:41:16.454369Z",
"structure_string": "Li1 V18 O44\n1.0\n3.666441 0.000000 0.000000\n0.000000 10.279679 0.000000\n0.000000 4.983517 21.344415\nLi V O\n1 18 44\ndirect\n0.000000 0.465827 0.510367 Li\n0.500000 0.594554 0.026115 V\n0.000000 0.135611 0.093252 V\n0.500000 0.908870 0.059131 V\n0.500000 0.152776 0.286660 V\n0.000000 0.929650 0.251639 V\n0.500000 0.474099 0.311901 V\n0.000000 0.667446 0.362649 V\n0.500000 0.213708 0.431621 V\n0.000000 0.981854 0.407162 V\n0.500000 0.017113 0.592846 V\n0.000000 0.784505 0.568156 V\n0.500000 0.333734 0.636087 V\n0.000000 0.527078 0.687922 V\n0.500000 0.070472 0.748801 V\n0.000000 0.848357 0.713282 V\n0.000000 0.090547 0.940801 V\n0.500000 0.863978 0.906925 V\n0.000000 0.405175 0.973929 V\n0.000000 0.576094 0.003182 O\n0.500000 0.781631 0.006876 O\n0.500000 0.091494 0.080893 O\n0.000000 0.287042 0.102596 O\n0.000000 0.955793 0.044421 O\n0.500000 0.555610 0.100562 O\n0.000000 0.030153 0.172578 O\n0.500000 0.811342 0.127183 O\n0.500000 0.244040 0.217145 O\n0.500000 0.508747 0.237367 O\n0.000000 0.105142 0.303091 O\n0.000000 0.775728 0.244393 O\n0.500000 0.286578 0.333682 O\n0.500000 0.970366 0.265639 O\n0.000000 0.494297 0.333042 O\n0.500000 0.024022 0.390557 O\n0.500000 0.645227 0.340347 O\n0.000000 0.845701 0.352270 O\n0.000000 0.160588 0.426611 O\n0.500000 0.369428 0.440064 O\n0.000000 0.614293 0.438286 O\n0.500000 0.121390 0.520581 O\n0.000000 0.878424 0.479358 O\n0.500000 0.390450 0.559608 O\n0.000000 0.627599 0.560688 O\n0.500000 0.839097 0.573362 O\n0.500000 0.156789 0.646077 O\n0.000000 0.355418 0.657795 O\n0.000000 0.975322 0.609393 O\n0.500000 0.504395 0.667180 O\n0.000000 0.029754 0.734096 O\n0.000000 0.713249 0.666442 O\n0.500000 0.224644 0.755341 O\n0.500000 0.895421 0.696717 O\n0.000000 0.491459 0.762522 O\n0.000000 0.756130 0.782842 O\n0.000000 0.188820 0.872735 O\n0.500000 0.970409 0.827302 O\n0.000000 0.444455 0.899271 O\n0.500000 0.044342 0.955712 O\n0.500000 0.712903 0.897394 O\n0.000000 0.908984 0.918865 O\n0.000000 0.218347 0.993293 O\n0.500000 0.424026 0.996866 O\n",
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{
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"created_at": "2022-09-04T14:41:16.744836Z",
"structure_string": "Nb2 V1 Fe1 Se10\n1.0\n3.494726 0.000000 0.000000\n0.000000 9.363306 0.000000\n0.000000 3.942937 9.304378\nNb V Fe Se\n2 1 1 10\ndirect\n0.000000 0.275466 0.634529 Nb\n0.500000 0.723390 0.361874 Nb\n0.500000 0.452309 0.913882 V\n0.000000 0.550141 0.097603 Fe\n0.500000 0.042622 0.757130 Se\n0.000000 0.957060 0.240180 Se\n0.000000 0.654935 0.844796 Se\n0.500000 0.357621 0.163570 Se\n0.500000 0.161840 0.501642 Se\n0.000000 0.836536 0.495185 Se\n0.500000 0.488407 0.636154 Se\n0.000000 0.514434 0.353273 Se\n0.000000 0.249260 0.912633 Se\n0.500000 0.735980 0.087549 Se\n",
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{
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"structure_string": "V1 Ni3 P4 O16\n1.0\n5.797472 0.000000 0.000000\n0.000000 4.823708 0.000000\n0.000000 0.162890 9.909633\nV Ni P O\n1 3 4 16\ndirect\n0.500000 0.971899 0.724685 V\n0.000000 0.030818 0.272008 Ni\n0.000000 0.461377 0.773049 Ni\n0.500000 0.538014 0.232496 Ni\n0.500000 0.079722 0.400523 P\n0.500000 0.393340 0.905347 P\n0.000000 0.595539 0.097081 P\n0.000000 0.935592 0.590669 P\n0.500000 0.144262 0.562800 O\n0.292349 0.235253 0.336963 O\n0.707651 0.235253 0.336963 O\n0.000000 0.245206 0.606057 O\n0.000000 0.278388 0.111710 O\n0.300654 0.240323 0.825100 O\n0.699346 0.240323 0.825100 O\n0.500000 0.341156 0.052737 O\n0.000000 0.658418 0.944940 O\n0.793051 0.740261 0.169032 O\n0.206949 0.740261 0.169032 O\n0.500000 0.706563 0.865563 O\n0.500000 0.769671 0.397193 O\n0.788550 0.795958 0.675511 O\n0.211450 0.795958 0.675511 O\n0.000000 0.826445 0.449929 O\n",
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{
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.921196 0.000000 0.000000\n0.000000 5.103575 0.000000\n0.000000 0.249834 14.332838\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.005001 0.492554 Li\n0.500000 0.822990 0.173686 Li\n0.000000 0.655674 0.831999 Li\n0.000000 0.337609 0.177345 Li\n0.500000 0.177688 0.834693 Li\n0.500000 0.501445 0.489618 Li\n0.000000 0.665996 0.332299 Li\n0.000000 0.998776 0.001437 Mn\n0.500000 0.833630 0.665297 Mn\n0.500000 0.499216 0.001893 Co\n0.000000 0.333683 0.665433 Co\n0.500000 0.166413 0.333330 Co\n0.000000 0.018444 0.258326 O\n0.500000 0.854672 0.926238 O\n0.000000 0.694051 0.589343 O\n0.000000 0.311426 0.923170 O\n0.500000 0.150510 0.592236 O\n0.500000 0.455896 0.259343 O\n0.000000 0.970110 0.741082 O\n0.500000 0.878212 0.405542 O\n0.000000 0.689373 0.078842 O\n0.000000 0.319380 0.408912 O\n0.500000 0.142470 0.074706 O\n0.500000 0.517336 0.742677 O\n",
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{
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}