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{
"id": "mp-1181701",
"created_at": "2022-09-04T14:40:11.723588Z",
"structure_string": "Mg4 B12 O52\n1.0\n13.300813 0.000000 0.000000\n0.000000 7.173790 0.000000\n0.000000 2.484089 11.257634\nMg B O\n4 12 52\ndirect\n0.343447 0.771684 0.549945 Mg\n0.843447 0.228316 0.950055 Mg\n0.656553 0.228316 0.450055 Mg\n0.156553 0.771684 0.049945 Mg\n0.388548 0.432424 0.714214 B\n0.888548 0.567576 0.785786 B\n0.611452 0.567576 0.285786 B\n0.111452 0.432424 0.214214 B\n0.523838 0.635279 0.722087 B\n0.023838 0.364721 0.777913 B\n0.476162 0.364721 0.277913 B\n0.976162 0.635279 0.222087 B\n0.542513 0.324112 0.661166 B\n0.042513 0.675888 0.838834 B\n0.457487 0.675888 0.338834 B\n0.957487 0.324112 0.161166 B\n0.291279 0.204220 0.978699 O\n0.791279 0.795780 0.521301 O\n0.708721 0.795780 0.021301 O\n0.208721 0.204220 0.478699 O\n0.309646 0.511073 0.649170 O\n0.809646 0.488927 0.850830 O\n0.690354 0.488927 0.350830 O\n0.190354 0.511073 0.149170 O\n0.442510 0.275493 0.695624 O\n0.942510 0.724507 0.804376 O\n0.557490 0.724507 0.304376 O\n0.057490 0.275493 0.195624 O\n0.435648 0.531680 0.793553 O\n0.935648 0.468320 0.706447 O\n0.564352 0.468320 0.206447 O\n0.064352 0.531680 0.293553 O\n0.581379 0.741838 0.790794 O\n0.081379 0.258162 0.709206 O\n0.418621 0.258162 0.209206 O\n0.918621 0.741838 0.290794 O\n0.584036 0.495265 0.676524 O\n0.084036 0.504735 0.823476 O\n0.415964 0.504735 0.323476 O\n0.915964 0.495265 0.176524 O\n0.596408 0.211367 0.605599 O\n0.096408 0.788633 0.894401 O\n0.403592 0.788633 0.394401 O\n0.903592 0.211367 0.105599 O\n0.483248 0.786757 0.630556 O\n0.983248 0.213243 0.869444 O\n0.516752 0.213243 0.369444 O\n0.016752 0.786757 0.130556 O\n0.201188 0.810920 0.455997 O\n0.701188 0.189080 0.044003 O\n0.798812 0.189080 0.544003 O\n0.298812 0.810920 0.955997 O\n0.286139 0.122014 0.520134 O\n0.786139 0.877986 0.979866 O\n0.713861 0.877986 0.479866 O\n0.213861 0.122014 0.020134 O\n0.116638 0.730067 0.503460 O\n0.616638 0.269933 0.996540 O\n0.883362 0.269933 0.496540 O\n0.383362 0.730067 0.003460 O\n0.331057 0.776440 0.729744 O\n0.831057 0.223560 0.770256 O\n0.668943 0.223560 0.270256 O\n0.168943 0.776440 0.229744 O\n0.463800 0.807751 0.958275 O\n0.963800 0.192249 0.541725 O\n0.536200 0.192249 0.041725 O\n0.036200 0.807751 0.458275 O\n",
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"elements": [
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"density": 1.6369620247603407,
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"volume": 1074.172357231537,
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"formula_full": "Mg4 B12 O52",
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"energy": -403.90930602,
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"updated_at": "2021-11-28T01:34:51.811000Z",
"spacegroup": 14
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{
"id": "mp-759690",
"created_at": "2022-09-04T14:40:08.270857Z",
"structure_string": "Mn2 H16 N4 F12\n1.0\n2.974010 -5.151137 0.000000\n2.974010 5.151137 0.000000\n0.000000 0.000000 9.536390\nMn H N F\n2 16 4 12\ndirect\n0.333333 0.666667 0.250797 Mn\n0.666667 0.333333 0.750797 Mn\n0.094308 0.905692 0.556257 H\n0.145058 0.572529 0.912271 H\n0.333333 0.666667 0.768048 H\n0.000000 0.000000 0.200565 H\n0.000000 0.000000 0.700565 H\n0.094308 0.188616 0.556257 H\n0.427471 0.854942 0.912271 H\n0.188616 0.094308 0.056257 H\n0.427471 0.572529 0.912271 H\n0.572529 0.427471 0.412271 H\n0.811384 0.905692 0.556257 H\n0.572529 0.145058 0.412271 H\n0.666667 0.333333 0.268048 H\n0.905692 0.811384 0.056257 H\n0.854942 0.427471 0.412271 H\n0.905692 0.094308 0.056257 H\n0.333333 0.666667 0.875873 N\n0.000000 0.000000 0.092722 N\n0.000000 0.000000 0.592722 N\n0.666667 0.333333 0.375873 N\n0.185613 0.814387 0.362167 F\n0.040039 0.520020 0.139397 F\n0.185613 0.371226 0.362167 F\n0.479980 0.959961 0.139397 F\n0.479980 0.520020 0.139397 F\n0.628774 0.814387 0.362167 F\n0.371226 0.185613 0.862167 F\n0.520020 0.479980 0.639397 F\n0.520020 0.040039 0.639397 F\n0.814387 0.628774 0.862167 F\n0.959961 0.479980 0.639397 F\n0.814387 0.185613 0.862167 F\n",
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"elements": [
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"F"
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"formula_full": "Mn2 H16 N4 F12",
"formula_reduced": "MnH8(NF3)2",
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"energy": -180.74338224,
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"updated_at": "2021-11-28T01:34:56.373000Z",
"spacegroup": 186
},
{
"id": "mp-774043",
"created_at": "2022-09-04T14:40:08.272400Z",
"structure_string": "Mn1 V1 P4 O14\n1.0\n4.835941 0.020102 0.093026\n0.161996 8.166804 -0.050260\n-2.132243 -0.237874 6.700072\nMn V P O\n1 1 4 14\ndirect\n0.786032 0.003983 0.268250 Mn\n0.210006 0.504473 0.723304 V\n0.390349 0.182350 0.505736 P\n0.242763 0.770900 0.109698 P\n0.771654 0.277524 0.893705 P\n0.607953 0.692325 0.497704 P\n0.025593 0.336898 0.822310 O\n0.165585 0.658334 0.918262 O\n0.152819 0.057713 0.464031 O\n0.269870 0.360323 0.524045 O\n0.399246 0.669380 0.625931 O\n0.564367 0.427951 0.893611 O\n0.589650 0.149444 0.727168 O\n0.426591 0.645008 0.271410 O\n0.423913 0.915903 0.092069 O\n0.577961 0.182565 0.365851 O\n0.719354 0.862282 0.509980 O\n0.846906 0.558276 0.547481 O\n0.868285 0.190615 0.082618 O\n0.966405 0.817313 0.161439 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mn-O-P-V",
"density": 2.831068174725684,
"density_atomic": 0.07514482708607666,
"volume": 266.15271836463825,
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"formula_full": "Mn1 V1 P4 O14",
"formula_reduced": "MnV(P2O7)2",
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"updated_at": "2021-11-28T01:34:52.422000Z",
"spacegroup": 1
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{
"id": "mp-887341",
"created_at": "2022-09-04T14:40:08.276349Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n9.814218 0.000000 0.000000\n0.444340 9.863979 0.000000\n0.426573 0.630084 9.860078\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.950398 0.000971 0.018331 Li\n0.265658 0.946545 0.857897 Li\n0.929720 0.867526 0.267580 Li\n0.444958 0.772477 0.354494 Li\n0.149518 0.728707 0.052747 Li\n0.229561 0.631006 0.570769 Li\n0.637748 0.556205 0.238801 Li\n0.482085 0.501414 0.549211 Li\n0.769836 0.356291 0.453250 Li\n0.530048 0.224849 0.666956 Li\n0.839325 0.268894 0.964245 Li\n0.051935 0.145920 0.732857 Li\n0.470603 0.243246 0.028982 Mn\n0.245594 0.029494 0.469748 Mn\n0.743810 0.967632 0.522272 V\n0.750594 0.748656 0.747462 V\n0.533524 0.749228 0.964342 V\n0.976251 0.531865 0.758079 V\n0.036344 0.467476 0.252120 V\n0.254115 0.250621 0.249577 V\n0.332250 0.949464 0.141905 P\n0.048284 0.854149 0.666770 P\n0.447022 0.825013 0.645028 P\n0.853706 0.675059 0.049766 P\n0.833935 0.645613 0.452532 P\n0.353394 0.551893 0.173979 P\n0.652940 0.449028 0.824467 P\n0.177327 0.354228 0.550538 P\n0.151790 0.325240 0.952183 P\n0.550022 0.173340 0.347706 P\n0.953718 0.147640 0.325127 P\n0.675684 0.046926 0.840191 P\n0.381194 0.965415 0.596784 O\n0.094674 0.943984 0.774349 O\n0.671033 0.885397 0.873893 O\n0.887713 0.877643 0.661630 O\n0.309752 0.911289 0.294155 O\n0.112885 0.892609 0.524045 O\n0.218147 0.909391 0.052785 O\n0.471308 0.885569 0.094757 O\n0.607268 0.828568 0.618758 O\n0.410290 0.809211 0.799563 O\n0.806878 0.801057 0.416768 O\n0.937189 0.792192 0.092526 O\n0.879954 0.672804 0.890149 O\n0.402707 0.711892 0.559886 O\n0.084913 0.699796 0.694326 O\n0.698133 0.686361 0.086970 O\n0.836989 0.621167 0.613616 O\n0.621116 0.609412 0.830322 O\n0.973886 0.607081 0.387693 O\n0.392547 0.621777 0.033602 O\n0.442824 0.598827 0.283509 O\n0.721392 0.557066 0.408753 O\n0.197229 0.587953 0.197288 O\n0.907825 0.537526 0.114201 O\n0.105096 0.469884 0.893736 O\n0.811010 0.420710 0.817459 O\n0.585136 0.404526 0.700832 O\n0.294943 0.439835 0.584625 O\n0.606759 0.377781 0.962537 O\n0.039360 0.404603 0.614792 O\n0.377424 0.394250 0.171499 O\n0.167483 0.375237 0.387932 O\n0.919403 0.304366 0.310296 O\n0.304988 0.301427 0.917190 O\n0.596939 0.281500 0.436656 O\n0.123211 0.327425 0.113058 O\n0.058906 0.217528 0.906926 O\n0.583143 0.199795 0.194550 O\n0.193559 0.200478 0.590948 O\n0.387825 0.168043 0.378922 O\n0.536794 0.114288 0.879064 O\n0.798004 0.092265 0.912088 O\n0.885675 0.100009 0.461756 O\n0.688715 0.076331 0.682801 O\n0.116221 0.120935 0.337303 O\n0.916957 0.066491 0.207651 O\n0.337913 0.112723 0.120885 O\n0.608252 0.028965 0.392991 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "Li-Mn-O-P-V",
"density": 2.850363916530618,
"density_atomic": 0.08381114943852903,
"volume": 954.5269398634807,
"volume_molar": 7.18536948883742,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"spacegroup": 1
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{
"id": "mp-1210570",
"created_at": "2022-09-04T14:40:08.279603Z",
"structure_string": "Ni4 Se4 O20\n1.0\n9.218605 0.000000 0.000000\n0.000000 7.028436 0.000000\n0.000000 3.962626 6.455864\nNi Se O\n4 4 20\ndirect\n0.148857 0.902891 0.096474 Ni\n0.851143 0.097109 0.903526 Ni\n0.648857 0.097109 0.403526 Ni\n0.351143 0.902891 0.596474 Ni\n0.626033 0.840238 0.920624 Se\n0.373967 0.159762 0.079376 Se\n0.126033 0.159762 0.579376 Se\n0.873967 0.840238 0.420624 Se\n0.235810 0.600739 0.475057 O\n0.764190 0.399261 0.524943 O\n0.735810 0.399261 0.024943 O\n0.264190 0.600739 0.975057 O\n0.557006 0.882125 0.684553 O\n0.442994 0.117875 0.315447 O\n0.057006 0.117875 0.815447 O\n0.942994 0.882125 0.184553 O\n0.806328 0.848007 0.861042 O\n0.193672 0.151993 0.138958 O\n0.306328 0.151993 0.638958 O\n0.693672 0.848007 0.361042 O\n0.153387 0.619742 0.059358 O\n0.846613 0.380258 0.940642 O\n0.653387 0.380258 0.440642 O\n0.346613 0.619742 0.559358 O\n0.364167 0.900990 0.098282 O\n0.635833 0.099010 0.901718 O\n0.864167 0.099010 0.401718 O\n0.135833 0.900990 0.598282 O\n",
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"elements": [
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"formula_full": "Ni4 Se4 O20",
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{
"id": "mp-1038237",
"created_at": "2022-09-04T14:40:08.280353Z",
"structure_string": "Mg30 Ti1 Al1 O32\n1.0\n8.529538 0.000000 0.000000\n0.000000 8.529538 0.000000\n0.000000 0.000000 8.523112\nMg Ti Al O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250210 0.000000 0.251538 Mg\n0.250210 0.000000 0.748462 Mg\n0.749790 0.000000 0.251538 Mg\n0.749790 0.000000 0.748462 Mg\n0.250094 0.500000 0.250481 Mg\n0.250094 0.500000 0.749519 Mg\n0.749906 0.500000 0.250481 Mg\n0.749906 0.500000 0.749519 Mg\n0.000000 0.250210 0.251538 Mg\n0.000000 0.250210 0.748462 Mg\n0.500000 0.250094 0.250481 Mg\n0.500000 0.250094 0.749519 Mg\n0.000000 0.749790 0.251538 Mg\n0.000000 0.749790 0.748462 Mg\n0.500000 0.749906 0.250481 Mg\n0.500000 0.749906 0.749519 Mg\n0.250410 0.250410 0.000000 Mg\n0.250505 0.250505 0.500000 Mg\n0.749590 0.250410 0.000000 Mg\n0.749495 0.250505 0.500000 Mg\n0.250410 0.749590 0.000000 Mg\n0.250505 0.749495 0.500000 Mg\n0.749590 0.749590 0.000000 Mg\n0.749495 0.749495 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.000000 0.237073 0.000000 O\n0.000000 0.259574 0.500000 O\n0.500000 0.248161 0.000000 O\n0.500000 0.250952 0.500000 O\n0.000000 0.762927 0.000000 O\n0.000000 0.740426 0.500000 O\n0.500000 0.751839 0.000000 O\n0.500000 0.749048 0.500000 O\n0.249718 0.249718 0.249416 O\n0.249718 0.249718 0.750584 O\n0.750282 0.249718 0.249416 O\n0.750282 0.249718 0.750584 O\n0.249718 0.750282 0.249416 O\n0.249718 0.750282 0.750584 O\n0.750282 0.750282 0.249416 O\n0.750282 0.750282 0.750584 O\n0.000000 0.000000 0.224079 O\n0.000000 0.000000 0.775921 O\n0.500000 0.000000 0.245726 O\n0.500000 0.000000 0.754274 O\n0.000000 0.500000 0.245726 O\n0.000000 0.500000 0.754274 O\n0.500000 0.500000 0.248634 O\n0.500000 0.500000 0.751366 O\n0.237073 0.000000 0.000000 O\n0.259574 0.000000 0.500000 O\n0.762927 0.000000 0.000000 O\n0.740426 0.000000 0.500000 O\n0.248161 0.500000 0.000000 O\n0.250952 0.500000 0.500000 O\n0.751839 0.500000 0.000000 O\n0.749048 0.500000 0.500000 O\n",
"nsites": 64,
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"elements": [
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"formula_full": "Mg30 Ti1 Al1 O32",
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"energy": -409.21184684,
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"spacegroup": 123
},
{
"id": "mp-1247463",
"created_at": "2022-09-04T14:40:15.847611Z",
"structure_string": "Fe4 Se3 N2\n1.0\n6.409731 -0.185713 -0.166689\n0.938337 3.158385 0.000000\n5.890490 -1.750029 6.224217\nFe Se N\n4 3 2\ndirect\n0.390450 0.804775 0.634925 Fe\n0.609550 0.195225 0.365075 Fe\n0.559260 0.720370 0.151699 Fe\n0.440740 0.279630 0.848301 Fe\n0.000000 0.000000 0.000000 Se\n0.757985 0.621008 0.795788 Se\n0.242015 0.378992 0.204212 Se\n0.432857 0.783571 0.408177 N\n0.567143 0.216429 0.591823 N\n",
"nsites": 9,
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"elements": [
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