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{
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"results": [
{
"id": "mp-759865",
"created_at": "2022-09-04T14:43:58.569550Z",
"structure_string": "Li3 V3 Cr3 P6 H6 O30\n1.0\n5.203521 0.000000 0.000000\n-1.969107 7.095084 0.000000\n-0.974791 -0.754663 14.463600\nLi V Cr P H O\n3 3 3 6 6 30\ndirect\n0.258690 0.035288 0.186036 Li\n0.407070 0.631154 0.479887 Li\n0.741335 0.963909 0.813409 Li\n0.661176 0.659929 0.165483 V\n0.004457 0.005949 0.500220 V\n0.337763 0.339301 0.833491 V\n0.999840 0.000114 0.999796 Cr\n0.333145 0.333528 0.333070 Cr\n0.664206 0.664124 0.665920 Cr\n0.592637 0.264707 0.041498 P\n0.742625 0.061797 0.291459 P\n0.923515 0.604610 0.374764 P\n0.073392 0.400209 0.624970 P\n0.256390 0.936734 0.708343 P\n0.406933 0.734791 0.957963 P\n0.101106 0.747664 0.094670 H\n0.214656 0.567350 0.230368 H\n0.451414 0.099646 0.436369 H\n0.563458 0.917344 0.571237 H\n0.784101 0.431131 0.768881 H\n0.897890 0.252306 0.905171 H\n0.762118 0.128384 0.058643 O\n0.308887 0.182365 0.071928 O\n0.407339 0.684332 0.062328 O\n0.725367 0.451155 0.101808 O\n0.979802 0.826915 0.108069 O\n0.031109 0.137503 0.264632 O\n0.366674 0.510756 0.229397 O\n0.574631 0.202687 0.274700 O\n0.738340 0.012131 0.395792 O\n0.595145 0.885376 0.227807 O\n0.927873 0.654170 0.270671 O\n0.092279 0.464330 0.392030 O\n0.299049 0.155953 0.437035 O\n0.635470 0.528825 0.402002 O\n0.070830 0.781343 0.438627 O\n0.938940 0.214529 0.564609 O\n0.356289 0.483147 0.593740 O\n0.685032 0.838125 0.557820 O\n0.907283 0.539300 0.609281 O\n0.076266 0.347948 0.728813 O\n0.402181 0.113847 0.771975 O\n0.263973 0.984495 0.603771 O\n0.426647 0.797768 0.726346 O\n0.631722 0.487304 0.769638 O\n0.966705 0.862191 0.733992 O\n0.018951 0.172997 0.891513 O\n0.274504 0.548639 0.897889 O\n0.592150 0.314998 0.937393 O\n0.691096 0.817448 0.928005 O\n0.237852 0.871556 0.941399 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1143847900215302,
"density_atomic": 0.09550781738853428,
"volume": 533.9877027293742,
"volume_molar": 6.3053904116575055,
"formula_full": "Li3 V3 Cr3 P6 H6 O30",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -385.83378764,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:36:24.580000Z",
"spacegroup": 1
},
{
"id": "mp-1210430",
"created_at": "2022-09-04T14:43:57.379889Z",
"structure_string": "Na8 Zr4 Fe4 Si8 O32 F4\n1.0\n9.962935 0.000000 0.000000\n0.000000 7.200040 0.000000\n0.000000 3.343060 10.294511\nNa Zr Fe Si O F\n8 4 4 8 32 4\ndirect\n0.608840 0.474792 0.305839 Na\n0.391160 0.525208 0.694161 Na\n0.108840 0.525208 0.194161 Na\n0.891160 0.474792 0.805839 Na\n0.879719 0.651151 0.428796 Na\n0.120281 0.348849 0.571204 Na\n0.379719 0.348849 0.071204 Na\n0.620281 0.651151 0.928796 Na\n0.604570 0.974579 0.295133 Zr\n0.395430 0.025421 0.704867 Zr\n0.104570 0.025421 0.204867 Zr\n0.895430 0.974579 0.795133 Zr\n0.374488 0.865426 0.056775 Fe\n0.625512 0.134574 0.943225 Fe\n0.874488 0.134574 0.443225 Fe\n0.125512 0.865426 0.556775 Fe\n0.832640 0.325675 0.121138 Si\n0.167360 0.674325 0.878862 Si\n0.332640 0.674325 0.378862 Si\n0.667360 0.325675 0.621138 Si\n0.830329 0.778585 0.123054 Si\n0.169671 0.221415 0.876946 Si\n0.330329 0.221415 0.376946 Si\n0.669671 0.778585 0.623054 Si\n0.266992 0.805922 0.238389 O\n0.733008 0.194078 0.761611 O\n0.766992 0.194078 0.261611 O\n0.233008 0.805922 0.738389 O\n0.984346 0.827606 0.151701 O\n0.015654 0.172394 0.848299 O\n0.484346 0.172394 0.348299 O\n0.515654 0.827606 0.651701 O\n0.478744 0.964039 0.887623 O\n0.521256 0.035961 0.112377 O\n0.978744 0.035961 0.612377 O\n0.021256 0.964039 0.387623 O\n0.822314 0.553645 0.119268 O\n0.177686 0.446355 0.880732 O\n0.322314 0.446355 0.380732 O\n0.677686 0.553645 0.619268 O\n0.489919 0.733557 0.382687 O\n0.510081 0.266443 0.617313 O\n0.989919 0.266443 0.117313 O\n0.010081 0.733557 0.882687 O\n0.730085 0.916030 0.482730 O\n0.269915 0.083970 0.517270 O\n0.230085 0.083970 0.017270 O\n0.769915 0.916030 0.982730 O\n0.253996 0.686174 0.003064 O\n0.746004 0.313826 0.996936 O\n0.753996 0.313826 0.496936 O\n0.246004 0.686174 0.503064 O\n0.739138 0.784539 0.246696 O\n0.260862 0.215461 0.753304 O\n0.239138 0.215461 0.253304 O\n0.760862 0.784539 0.746696 O\n0.492767 0.624931 0.113686 F\n0.507233 0.375069 0.886314 F\n0.992767 0.375069 0.386314 F\n0.007233 0.624931 0.613686 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Na",
"Zr",
"Fe",
"Si",
"O",
"F"
],
"chemical_system": "F-Fe-Na-O-Si-Zr",
"density": 3.563773031299196,
"density_atomic": 0.08124999114085026,
"volume": 738.46161898021,
"volume_molar": 7.411866358927187,
"formula_full": "Na8 Zr4 Fe4 Si8 O32 F4",
"formula_reduced": "Na2ZrFeSi2O8F",
"formula_anonymous": "ABCD2E2F8",
"energy": -466.22754309,
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"updated_at": "2021-11-28T01:36:10.987000Z",
"spacegroup": 14
},
{
"id": "mp-776576",
"created_at": "2022-09-04T14:44:09.170535Z",
"structure_string": "Li2 Ti2 Mn1 Cr2 P6 O24\n1.0\n8.601045 0.000000 0.000000\n4.286581 7.497222 0.000000\n4.294903 2.508506 7.063373\nLi Ti Mn Cr P O\n2 2 1 2 6 24\ndirect\n0.004749 0.988684 0.998072 Li\n0.762543 0.352240 0.136489 Li\n0.567931 0.138718 0.144733 Ti\n0.424143 0.858117 0.857889 Ti\n0.496424 0.502317 0.509435 Mn\n0.930133 0.356761 0.358545 Cr\n0.073089 0.645124 0.639671 Cr\n0.751096 0.460680 0.748541 P\n0.243019 0.251884 0.958467 P\n0.246584 0.959617 0.543127 P\n0.750792 0.039767 0.459714 P\n0.751947 0.751357 0.037465 P\n0.252886 0.540632 0.250951 P\n0.067137 0.117129 0.508548 O\n0.075117 0.503674 0.302992 O\n0.753400 0.275032 0.923256 O\n0.571866 0.625439 0.803330 O\n0.244518 0.937491 0.732862 O\n0.055889 0.305884 0.114700 O\n0.417807 0.197091 0.009463 O\n0.735269 0.440344 0.588285 O\n0.264442 0.415476 0.765942 O\n0.244645 0.085010 0.935942 O\n0.426641 0.004192 0.378029 O\n0.266862 0.765639 0.554521 O\n0.734292 0.240212 0.434644 O\n0.571688 0.000141 0.621903 O\n0.753401 0.913535 0.066769 O\n0.734911 0.578829 0.227362 O\n0.267292 0.556501 0.414681 O\n0.932197 0.697263 0.879543 O\n0.572241 0.808723 0.995375 O\n0.754833 0.072093 0.263028 O\n0.438234 0.379444 0.193745 O\n0.247693 0.731499 0.084623 O\n0.931880 0.493060 0.695450 O\n0.932412 0.883400 0.488907 O\n",
"nsites": 37,
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"elements": [
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"Mn",
"Cr",
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],
"chemical_system": "Cr-Li-Mn-O-P-Ti",
"density": 3.0564928423653095,
"density_atomic": 0.08123402875682463,
"volume": 455.4741475491766,
"volume_molar": 7.41332278130311,
"formula_full": "Li2 Ti2 Mn1 Cr2 P6 O24",
"formula_reduced": "Li2Ti2MnCr2(PO4)6",
"formula_anonymous": "AB2C2D2E6F24",
"energy": -302.95442012,
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"updated_at": "2021-11-28T01:36:26.380000Z",
"spacegroup": 1
},
{
"id": "mp-1200046",
"created_at": "2022-09-04T14:43:57.195143Z",
"structure_string": "Li12 V8 B4 P16 H8 O68\n1.0\n0.000000 -8.400233 0.000000\n-8.314161 0.000000 4.707360\n-8.271810 0.000000 -13.368251\nLi V B P H O\n12 8 4 16 8 68\ndirect\n0.347036 0.634634 0.515597 Li\n0.847036 0.865366 0.984403 Li\n0.652964 0.365366 0.484403 Li\n0.152964 0.134634 0.015597 Li\n0.640341 0.780354 0.561223 Li\n0.140341 0.719646 0.938777 Li\n0.359659 0.219646 0.438777 Li\n0.859659 0.280354 0.061223 Li\n0.401642 0.105683 0.238630 Li\n0.901642 0.394317 0.261370 Li\n0.598358 0.894317 0.761370 Li\n0.098358 0.605683 0.738630 Li\n0.479423 0.421450 0.292694 V\n0.979423 0.078550 0.207306 V\n0.520577 0.578550 0.707306 V\n0.020577 0.921450 0.792694 V\n0.514031 0.754634 0.001673 V\n0.014031 0.745366 0.498327 V\n0.485969 0.245366 0.998327 V\n0.985969 0.254634 0.501673 V\n0.702164 0.897186 0.284747 B\n0.202164 0.602814 0.215253 B\n0.297836 0.102814 0.715253 B\n0.797836 0.397186 0.784747 B\n0.653201 0.671999 0.398305 P\n0.153201 0.828001 0.101695 P\n0.346799 0.328001 0.601695 P\n0.846799 0.171999 0.898305 P\n0.717993 0.151649 0.356473 P\n0.217993 0.348351 0.143527 P\n0.282007 0.848351 0.643527 P\n0.782007 0.651649 0.856473 P\n0.144291 0.488929 0.379025 P\n0.644291 0.011071 0.120975 P\n0.855709 0.511071 0.620975 P\n0.355709 0.988929 0.879025 P\n0.667618 0.493845 0.116581 P\n0.167618 0.006155 0.383419 P\n0.332382 0.506155 0.883419 P\n0.832382 0.993845 0.616581 P\n0.892839 0.614585 0.077576 H\n0.392839 0.885415 0.422424 H\n0.107161 0.385415 0.922424 H\n0.607161 0.114585 0.577576 H\n0.435738 0.670372 0.218880 H\n0.935738 0.829628 0.281120 H\n0.564262 0.329628 0.781120 H\n0.064262 0.170372 0.718880 H\n0.320010 0.825335 0.064270 O\n0.820010 0.674665 0.435730 O\n0.679990 0.174665 0.935730 O\n0.179990 0.325335 0.564270 O\n0.526558 0.732242 0.458147 O\n0.026558 0.767758 0.041853 O\n0.473442 0.267758 0.541853 O\n0.973442 0.232242 0.958147 O\n0.613167 0.515775 0.380622 O\n0.113167 0.984225 0.119378 O\n0.386833 0.484225 0.619378 O\n0.886833 0.015775 0.880622 O\n0.648054 0.756055 0.309155 O\n0.148054 0.743945 0.190845 O\n0.351946 0.243945 0.690845 O\n0.851946 0.256055 0.809155 O\n0.727173 0.695535 0.944511 O\n0.227173 0.804465 0.555489 O\n0.272827 0.304465 0.055489 O\n0.772827 0.195535 0.444511 O\n0.342871 0.307889 0.213041 O\n0.842871 0.192111 0.286959 O\n0.657129 0.692111 0.786959 O\n0.157129 0.807889 0.713041 O\n0.554017 0.222038 0.336995 O\n0.054017 0.277962 0.163005 O\n0.445983 0.777962 0.663005 O\n0.945983 0.722038 0.836995 O\n0.693388 0.989063 0.358390 O\n0.193388 0.510937 0.141610 O\n0.306612 0.010937 0.641610 O\n0.806612 0.489063 0.858390 O\n0.663939 0.888979 0.061277 O\n0.163939 0.611021 0.438723 O\n0.336061 0.111021 0.938723 O\n0.836061 0.388979 0.561277 O\n0.496129 0.892302 0.902267 O\n0.996129 0.607698 0.597733 O\n0.503871 0.107698 0.097733 O\n0.003871 0.392302 0.402267 O\n0.302891 0.405667 0.378878 O\n0.802891 0.094333 0.121122 O\n0.697109 0.594333 0.621122 O\n0.197109 0.905667 0.878878 O\n0.097644 0.541716 0.284998 O\n0.597644 0.958284 0.215002 O\n0.902356 0.458284 0.715002 O\n0.402356 0.041716 0.784998 O\n0.556988 0.616857 0.098356 O\n0.056988 0.883143 0.401644 O\n0.443012 0.383143 0.901644 O\n0.943012 0.116857 0.598356 O\n0.358562 0.628511 0.942535 O\n0.858562 0.871489 0.557465 O\n0.641438 0.371489 0.057465 O\n0.141438 0.128511 0.442535 O\n0.660970 0.440834 0.211014 O\n0.160970 0.059166 0.288986 O\n0.339030 0.559166 0.788986 O\n0.839030 0.940834 0.711014 O\n0.852898 0.528102 0.107126 O\n0.352898 0.971898 0.392874 O\n0.147102 0.471898 0.892874 O\n0.647102 0.028102 0.607126 O\n0.365628 0.605788 0.250906 O\n0.865628 0.894212 0.249094 O\n0.634372 0.394212 0.749094 O\n0.134372 0.105788 0.750906 O\n",
"nsites": 116,
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"elements": [
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"B",
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"O"
],
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"density": 2.799747605754435,
"density_atomic": 0.09200930369120686,
"volume": 1260.742070055312,
"volume_molar": 6.5451432826955775,
"formula_full": "Li12 V8 B4 P16 H8 O68",
"formula_reduced": "Li3V2BP4H2O17",
"formula_anonymous": "AB2C2D3E4F17",
"energy": -873.2956239600001,
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"updated_at": "2021-11-28T01:36:09.583000Z",
"spacegroup": 14
},
{
"id": "mp-1228198",
"created_at": "2022-09-04T14:44:09.212880Z",
"structure_string": "Ca4 Mg1 Zn1 As4 H8 O20\n1.0\n-0.048697 -0.019104 5.658502\n5.637515 -0.038479 -1.944824\n0.248409 13.051243 1.951285\nCa Mg Zn As H O\n4 1 1 4 8 20\ndirect\n0.232164 0.587650 0.118541 Ca\n0.730550 0.088019 0.619128 Ca\n0.269450 0.911981 0.380872 Ca\n0.767836 0.412350 0.881459 Ca\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.950459 0.284504 0.377271 As\n0.448731 0.783486 0.876999 As\n0.551269 0.216514 0.123001 As\n0.049541 0.715496 0.622729 As\n0.727292 0.812503 0.346874 H\n0.228516 0.312112 0.847191 H\n0.771484 0.687888 0.152809 H\n0.272708 0.187497 0.653126 H\n0.541016 0.574538 0.302230 H\n0.041610 0.072904 0.802140 H\n0.958390 0.927096 0.197860 H\n0.458984 0.425462 0.697770 H\n0.640800 0.223329 0.435723 O\n0.137507 0.718386 0.934339 O\n0.862493 0.281614 0.065661 O\n0.359200 0.776671 0.564277 O\n0.058375 0.536574 0.303903 O\n0.557627 0.035794 0.803912 O\n0.442373 0.964206 0.196088 O\n0.941625 0.463426 0.696097 O\n0.559517 0.679867 0.364489 O\n0.058350 0.181375 0.863713 O\n0.941650 0.818625 0.136287 O\n0.440483 0.320133 0.635511 O\n0.126880 0.281357 0.474366 O\n0.619536 0.777712 0.975956 O\n0.380464 0.222288 0.024044 O\n0.873120 0.718643 0.525634 O\n0.967775 0.035878 0.308631 O\n0.468478 0.535369 0.808391 O\n0.531522 0.464631 0.191609 O\n0.032225 0.964122 0.691369 O\n",
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"formula_full": "Ca4 Mg1 Zn1 As4 H8 O20",
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},
{
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"id": "mp-1233042",
"created_at": "2022-09-04T14:44:02.107574Z",
"structure_string": "Mg1 Co6 Ag2 P6 H4 O24\n1.0\n6.409207 0.019701 -1.973353\n-2.647023 8.300840 -0.152067\n-0.076249 -0.032909 8.770633\nMg Co Ag P H O\n1 6 2 6 4 24\ndirect\n0.111837 0.627754 0.398620 Mg\n0.274338 0.802345 0.181914 Co\n0.629044 0.552219 0.878919 Co\n0.101100 0.911033 0.548601 Co\n0.381989 0.457470 0.121716 Co\n0.886986 0.121171 0.464382 Co\n0.756525 0.224079 0.787060 Co\n0.273971 0.409040 0.565976 Ag\n0.711493 0.535391 0.486184 Ag\n0.254756 0.182346 0.827897 P\n0.746630 0.810009 0.180635 P\n0.400717 0.172070 0.386867 P\n0.103601 0.599804 0.815635 P\n0.596714 0.832391 0.614085 P\n0.890755 0.389093 0.158306 P\n0.321819 0.122738 0.123275 H\n0.182998 0.874228 0.866306 H\n0.688403 0.897189 0.874821 H\n0.799667 0.076479 0.140559 H\n0.299712 0.535932 0.890529 O\n0.138428 0.761950 0.918539 O\n0.651723 0.954847 0.771488 O\n0.850157 0.233804 0.050676 O\n0.411684 0.343033 0.332048 O\n0.087624 0.636191 0.638116 O\n0.583139 0.663395 0.671716 O\n0.917052 0.365394 0.340822 O\n0.204256 0.117999 0.450644 O\n0.356400 0.057812 0.228966 O\n0.740141 0.787614 0.004615 O\n0.764906 0.995031 0.219005 O\n0.280714 0.220568 0.007297 O\n0.238811 0.004096 0.792094 O\n0.537229 0.706611 0.212120 O\n0.952279 0.780527 0.300522 O\n0.461908 0.288171 0.787213 O\n0.780072 0.888669 0.539906 O\n0.882818 0.481587 0.818322 O\n0.616908 0.172672 0.515810 O\n0.115016 0.521553 0.173581 O\n0.371800 0.826865 0.493339 O\n0.702123 0.466329 0.097089 O\n0.041752 0.217499 0.722218 O\n",
"nsites": 43,
"nelements": 6,
"elements": [
"Mg",
"Co",
"Ag",
"P",
"H",
"O"
],
"chemical_system": "Ag-Co-H-Mg-O-P",
"density": 4.163670021887602,
"density_atomic": 0.09235035851167239,
"volume": 465.61811662664115,
"volume_molar": 6.520971717980767,
"formula_full": "Mg1 Co6 Ag2 P6 H4 O24",
"formula_reduced": "MgCo6Ag2P6(HO6)4",
"formula_anonymous": "AB2C4D6E6F24",
"energy": -296.81490496,
"energy_per_atom": -6.902672208372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.49890496,
"band_gap": 0.0192999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.516000Z",
"spacegroup": 1
}
]
}