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{
"id": "mp-1198645",
"created_at": "2022-09-04T14:41:27.066603Z",
"structure_string": "V8 Zn8 P16 Pb8 O72\n1.0\n8.868813 0.000000 0.000000\n0.000000 9.243895 0.000000\n0.000000 0.000000 18.277495\nV Zn P Pb O\n8 8 16 8 72\ndirect\n0.500348 0.161292 0.287391 V\n0.000348 0.338708 0.712609 V\n0.499652 0.661292 0.212609 V\n0.999652 0.838708 0.787391 V\n0.499652 0.838708 0.712609 V\n0.999652 0.661292 0.287391 V\n0.500348 0.338708 0.787391 V\n0.000348 0.161292 0.212609 V\n0.698993 0.912301 0.414447 Zn\n0.198993 0.587699 0.585553 Zn\n0.301007 0.412301 0.085553 Zn\n0.801007 0.087699 0.914447 Zn\n0.301007 0.087699 0.585553 Zn\n0.801007 0.412301 0.414447 Zn\n0.698993 0.587699 0.914447 Zn\n0.198993 0.912301 0.085553 Zn\n0.750437 0.409628 0.259592 P\n0.250437 0.090372 0.740408 P\n0.249563 0.909628 0.240408 P\n0.749563 0.590372 0.759592 P\n0.249563 0.590372 0.740408 P\n0.749563 0.909628 0.259592 P\n0.750437 0.090372 0.759592 P\n0.250437 0.409628 0.240408 P\n0.950755 0.799225 0.977434 P\n0.450755 0.700775 0.022566 P\n0.049245 0.299225 0.522566 P\n0.549245 0.200775 0.477434 P\n0.049245 0.200775 0.022566 P\n0.549245 0.299225 0.977434 P\n0.950755 0.700775 0.477434 P\n0.450755 0.799225 0.522566 P\n0.681941 0.006238 0.088496 Pb\n0.181941 0.493762 0.911504 Pb\n0.318059 0.506238 0.411504 Pb\n0.818059 0.993762 0.588496 Pb\n0.318059 0.993762 0.911504 Pb\n0.818059 0.506238 0.088496 Pb\n0.681941 0.493762 0.588496 Pb\n0.181941 0.006238 0.411504 Pb\n0.560603 0.664962 0.086899 O\n0.060603 0.835038 0.913101 O\n0.439397 0.164962 0.413101 O\n0.939397 0.335038 0.586899 O\n0.439397 0.335038 0.913101 O\n0.939397 0.164962 0.086899 O\n0.560603 0.835038 0.586899 O\n0.060603 0.664962 0.413101 O\n0.650807 0.821340 0.206795 O\n0.150807 0.678660 0.793205 O\n0.349193 0.321340 0.293205 O\n0.849193 0.178660 0.706795 O\n0.349193 0.178660 0.793205 O\n0.849193 0.321340 0.206795 O\n0.650807 0.678660 0.706795 O\n0.150807 0.821340 0.293205 O\n0.813872 0.905674 0.976813 O\n0.313872 0.594326 0.023187 O\n0.186128 0.405674 0.523187 O\n0.686128 0.094326 0.476813 O\n0.186128 0.094326 0.023187 O\n0.686128 0.405674 0.976813 O\n0.813872 0.594326 0.476813 O\n0.313872 0.905674 0.523187 O\n0.530911 0.149440 0.198677 O\n0.030911 0.350560 0.801323 O\n0.469089 0.649440 0.301323 O\n0.969089 0.850560 0.698677 O\n0.469089 0.850560 0.801323 O\n0.969089 0.649440 0.198677 O\n0.530911 0.350560 0.698677 O\n0.030911 0.149440 0.301323 O\n0.888462 0.640194 0.967766 O\n0.388462 0.859806 0.032234 O\n0.111538 0.140194 0.532234 O\n0.611538 0.359806 0.467766 O\n0.111538 0.359806 0.032234 O\n0.611538 0.140194 0.967766 O\n0.888462 0.859806 0.467766 O\n0.388462 0.640194 0.532234 O\n0.845729 0.501436 0.315537 O\n0.345729 0.998564 0.684463 O\n0.154271 0.001436 0.184463 O\n0.654271 0.498564 0.815537 O\n0.154271 0.498564 0.684463 O\n0.654271 0.001436 0.315537 O\n0.845729 0.998564 0.815537 O\n0.345729 0.501436 0.184463 O\n0.025465 0.800973 0.053188 O\n0.525465 0.699027 0.946812 O\n0.974535 0.300973 0.446812 O\n0.474535 0.199027 0.553188 O\n0.974535 0.199027 0.946812 O\n0.474535 0.300973 0.053188 O\n0.025465 0.699027 0.553188 O\n0.525465 0.800973 0.446812 O\n0.661755 0.508779 0.206792 O\n0.161755 0.991221 0.793208 O\n0.338245 0.008779 0.293208 O\n0.838245 0.491221 0.706792 O\n0.338245 0.491221 0.793208 O\n0.838245 0.008779 0.206792 O\n0.661755 0.991221 0.706792 O\n0.161755 0.508779 0.293208 O\n0.655298 0.315203 0.311591 O\n0.155298 0.184797 0.688409 O\n0.344702 0.815203 0.188409 O\n0.844702 0.684797 0.811591 O\n0.344702 0.684797 0.688409 O\n0.844702 0.815203 0.311591 O\n0.655298 0.184797 0.811591 O\n0.155298 0.315203 0.188409 O\n",
"nsites": 112,
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"elements": [
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"Zn",
"P",
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"O"
],
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"density": 4.694202535880883,
"density_atomic": 0.07474477644755631,
"volume": 1498.43247010824,
"volume_molar": 8.056938619952065,
"formula_full": "V8 Zn8 P16 Pb8 O72",
"formula_reduced": "VZnP2PbO9",
"formula_anonymous": "ABCD2E9",
"energy": -820.4267456499999,
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"updated_at": "2021-11-28T01:35:24.476000Z",
"spacegroup": 61
},
{
"id": "mp-777795",
"created_at": "2022-09-04T14:41:27.156551Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n5.282983 0.000000 0.000000\n2.409270 5.561040 0.000000\n2.633420 1.139955 17.476556\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.097473 0.905241 0.767017 Li\n0.902762 0.594664 0.732891 Li\n0.402457 0.844902 0.482698 Li\n0.596731 0.656582 0.017467 Li\n0.403726 0.344194 0.983589 Li\n0.597281 0.155410 0.516933 Li\n0.099504 0.403325 0.266309 Li\n0.903837 0.094794 0.233014 Li\n0.547004 0.911992 0.853036 Mn\n0.953341 0.837325 0.396919 Mn\n0.953762 0.338141 0.896671 Mn\n0.453469 0.587942 0.646758 Mn\n0.547013 0.412343 0.352949 Mn\n0.043165 0.667008 0.104316 Mn\n0.046859 0.161716 0.603115 Mn\n0.448597 0.090776 0.145401 Fe\n0.940445 0.696134 0.566353 B\n0.442621 0.946119 0.315421 B\n0.059390 0.803142 0.933935 B\n0.440736 0.446144 0.816336 B\n0.558060 0.555351 0.183602 B\n0.939153 0.194313 0.067206 B\n0.559541 0.053733 0.683677 B\n0.059464 0.303673 0.433642 B\n0.729556 0.961182 0.741551 O\n0.831150 0.743612 0.932756 O\n0.331690 0.993385 0.682848 O\n0.123070 0.951692 0.873764 O\n0.770356 0.788751 0.508514 O\n0.227827 0.709942 0.992112 O\n0.877820 0.547412 0.626653 O\n0.376380 0.799480 0.375904 O\n0.668686 0.506451 0.817201 O\n0.168362 0.756522 0.567180 O\n0.621078 0.704882 0.123702 O\n0.270538 0.538555 0.758544 O\n0.729160 0.461262 0.241244 O\n0.377984 0.297754 0.876796 O\n0.831169 0.244053 0.432775 O\n0.330764 0.494732 0.182509 O\n0.622281 0.202421 0.623393 O\n0.122992 0.451709 0.373237 O\n0.773574 0.289931 0.008657 O\n0.229300 0.211273 0.491558 O\n0.867523 0.051008 0.127525 O\n0.670385 0.006101 0.317184 O\n0.174632 0.245561 0.068569 O\n0.277332 0.037367 0.256570 O\n",
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],
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"density": 3.125508883365724,
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"volume": 513.4416377329833,
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"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.66648542,
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"updated_at": "2021-11-28T01:35:23.683000Z",
"spacegroup": 1
},
{
"id": "mp-1225247",
"created_at": "2022-09-04T14:41:27.259386Z",
"structure_string": "La2 B24 H66 Cl4 O22\n1.0\n-3.957644 -6.850902 0.002878\n-7.909322 -0.003443 0.004151\n0.009829 0.001729 -22.198229\nLa B H Cl O\n2 24 66 4 22\ndirect\n0.666355 0.666758 0.249968 La\n0.666824 0.666504 0.749946 La\n0.000613 0.789792 0.014227 B\n0.789706 0.209842 0.014279 B\n0.209629 0.000501 0.014313 B\n0.000558 0.789768 0.485577 B\n0.789751 0.209870 0.485620 B\n0.209704 0.000397 0.485654 B\n0.209754 0.789736 0.514257 B\n0.000395 0.209804 0.514301 B\n0.789835 0.000619 0.514225 B\n0.209816 0.789723 0.985619 B\n0.000311 0.209822 0.985673 B\n0.789851 0.000514 0.985590 B\n0.998548 0.130315 0.060805 B\n0.130178 0.871206 0.060774 B\n0.871185 0.998774 0.060760 B\n0.998636 0.130160 0.439116 B\n0.130220 0.871018 0.439092 B\n0.871169 0.998686 0.439072 B\n0.871107 0.130360 0.560770 B\n0.998702 0.871253 0.560748 B\n0.130135 0.998718 0.560794 B\n0.871120 0.130178 0.939113 B\n0.998779 0.871053 0.939077 B\n0.130157 0.998623 0.939129 B\n0.260577 0.478632 0.000193 H\n0.478867 0.260555 0.000108 H\n0.261024 0.260335 0.000224 H\n0.260620 0.478678 0.500029 H\n0.478731 0.260320 0.500136 H\n0.260632 0.260606 0.500076 H\n0.998667 0.641406 0.024523 H\n0.641331 0.360341 0.024606 H\n0.360010 0.998366 0.024700 H\n0.998611 0.641378 0.475234 H\n0.641355 0.360334 0.475342 H\n0.360143 0.998186 0.475411 H\n0.360196 0.641336 0.524581 H\n0.998220 0.360264 0.524682 H\n0.641507 0.998640 0.524521 H\n0.360247 0.641289 0.975343 H\n0.998090 0.360292 0.975437 H\n0.641566 0.998485 0.975248 H\n0.325639 0.581778 0.215326 H\n0.584167 0.091034 0.215396 H\n0.091936 0.325286 0.215284 H\n0.322407 0.587205 0.284266 H\n0.584010 0.091626 0.284318 H\n0.090198 0.322032 0.284240 H\n0.091628 0.582957 0.715398 H\n0.325471 0.091835 0.715368 H\n0.582856 0.324967 0.715340 H\n0.090930 0.585539 0.784332 H\n0.322724 0.090606 0.784295 H\n0.587765 0.321884 0.784298 H\n0.569037 0.400325 0.160539 H\n0.400399 0.030611 0.160621 H\n0.030306 0.569159 0.160729 H\n0.568980 0.400467 0.339193 H\n0.400251 0.030524 0.339455 H\n0.030686 0.568826 0.339179 H\n0.030516 0.400411 0.660605 H\n0.569119 0.030391 0.660671 H\n0.400393 0.568928 0.660589 H\n0.030655 0.400382 0.839372 H\n0.568903 0.030747 0.839240 H\n0.400708 0.568730 0.839114 H\n0.761637 0.383641 0.134252 H\n0.383892 0.854683 0.134150 H\n0.854163 0.761687 0.134374 H\n0.761039 0.384742 0.365731 H\n0.384401 0.854214 0.365886 H\n0.854179 0.761063 0.365684 H\n0.854863 0.383310 0.634268 H\n0.761696 0.854277 0.634320 H\n0.384050 0.761417 0.634292 H\n0.854408 0.384539 0.865857 H\n0.761105 0.854301 0.865745 H\n0.384789 0.761072 0.865595 H\n0.000711 0.221991 0.103874 H\n0.221788 0.777365 0.103825 H\n0.777359 0.001049 0.103812 H\n0.000721 0.221789 0.396059 H\n0.221913 0.777002 0.396027 H\n0.777345 0.000891 0.395987 H\n0.777200 0.222135 0.603811 H\n0.001032 0.777422 0.603796 H\n0.221751 0.000914 0.603862 H\n0.777231 0.221846 0.896049 H\n0.001034 0.777133 0.895994 H\n0.221760 0.000743 0.896062 H\n0.332958 0.333714 0.163727 Cl\n0.333224 0.333328 0.335994 Cl\n0.333726 0.333304 0.663785 Cl\n0.333486 0.333397 0.835997 Cl\n0.333536 0.333160 0.999465 O\n0.333281 0.333203 0.499677 O\n0.347271 0.648878 0.249436 O\n0.648792 0.003675 0.249945 O\n0.003567 0.346523 0.249416 O\n0.003553 0.648613 0.749732 O\n0.346822 0.003677 0.749507 O\n0.649785 0.346512 0.749445 O\n0.657213 0.453922 0.164047 O\n0.454131 0.888727 0.164001 O\n0.888464 0.657410 0.164219 O\n0.656703 0.454632 0.335869 O\n0.454467 0.888530 0.336095 O\n0.888683 0.656288 0.335921 O\n0.888667 0.454242 0.663947 O\n0.657292 0.888556 0.664141 O\n0.453845 0.657177 0.664192 O\n0.888718 0.454292 0.835970 O\n0.656545 0.888607 0.835992 O\n0.454987 0.656420 0.835834 O\n0.004091 0.002025 0.231283 O\n0.996506 0.005479 0.731786 O\n",
"nsites": 118,
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"elements": [
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"formula_full": "La2 B24 H66 Cl4 O22",
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"energy": -605.1656582200001,
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"updated_at": "2021-11-28T01:35:21.294000Z",
"spacegroup": 158
},
{
"id": "mp-1214940",
"created_at": "2022-09-04T14:41:27.171349Z",
"structure_string": "Al4 P4 H8 O16\n1.0\n9.037224 0.000000 0.000000\n0.000000 5.275596 0.000000\n0.000000 5.191844 9.092809\nAl P H O\n4 4 8 16\ndirect\n0.698576 0.194563 0.847835 Al\n0.301424 0.805437 0.152165 Al\n0.198576 0.805437 0.652165 Al\n0.801424 0.194563 0.347835 Al\n0.343855 0.149517 0.803055 P\n0.656145 0.850483 0.196945 P\n0.843855 0.850483 0.696945 P\n0.156145 0.149517 0.303055 P\n0.135544 0.460530 0.954476 H\n0.864456 0.539470 0.045524 H\n0.635544 0.539470 0.545524 H\n0.364456 0.460530 0.454476 H\n0.019852 0.381877 0.651265 H\n0.980148 0.618123 0.348735 H\n0.519852 0.618123 0.848735 H\n0.480148 0.381877 0.151265 H\n0.272389 0.452503 0.737450 O\n0.727611 0.547497 0.262550 O\n0.772389 0.547497 0.762550 O\n0.227611 0.452503 0.237450 O\n0.512875 0.181643 0.803095 O\n0.487125 0.818357 0.196905 O\n0.012875 0.818357 0.696905 O\n0.987125 0.181643 0.303095 O\n0.286418 0.953801 0.960646 O\n0.713582 0.046199 0.039354 O\n0.786418 0.046199 0.539354 O\n0.213582 0.953801 0.460646 O\n0.304956 0.010731 0.708678 O\n0.695044 0.989269 0.291322 O\n0.804956 0.989269 0.791322 O\n0.195044 0.010731 0.208678 O\n",
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"H",
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],
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"formula_full": "Al4 P4 H8 O16",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:41:29.234057Z",
"structure_string": "Pb1 Se1\n1.0\n0.000000 3.111606 3.111606\n3.111606 0.000000 3.111606\n3.111606 3.111606 0.000000\nPb Se\n1 1\ndirect\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Se\n",
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"updated_at": "2021-11-28T01:35:20.401000Z",
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{
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"id": "mp-574367",
"created_at": "2022-09-04T14:41:45.944395Z",
"structure_string": "Cu24 As24 Se24\n1.0\n6.870682 0.000000 0.000000\n0.000000 11.846957 0.000000\n0.000000 0.000000 19.522363\nCu As Se\n24 24 24\ndirect\n0.531730 0.168564 0.695277 Cu\n0.815676 0.167360 0.860776 Cu\n0.031730 0.668564 0.804723 Cu\n0.968270 0.668564 0.304723 Cu\n0.815676 0.832640 0.639224 Cu\n0.468270 0.831436 0.304723 Cu\n0.359984 0.329111 0.529322 Cu\n0.315676 0.332640 0.860776 Cu\n0.140016 0.829111 0.470678 Cu\n0.640016 0.329111 0.029322 Cu\n0.684324 0.667360 0.139224 Cu\n0.315676 0.667360 0.639224 Cu\n0.359984 0.670889 0.970678 Cu\n0.184324 0.167360 0.360776 Cu\n0.468270 0.168564 0.195277 Cu\n0.859984 0.170889 0.529322 Cu\n0.640016 0.670889 0.470678 Cu\n0.184324 0.832640 0.139224 Cu\n0.968270 0.331436 0.195277 Cu\n0.031730 0.331436 0.695277 Cu\n0.531730 0.831436 0.804723 Cu\n0.859984 0.829111 0.970678 Cu\n0.684324 0.332640 0.360776 Cu\n0.140016 0.170889 0.029322 Cu\n0.994286 0.984766 0.184127 As\n0.005714 0.015234 0.815873 As\n0.005714 0.984766 0.684127 As\n0.354114 0.983489 0.853837 As\n0.822883 0.482710 0.983030 As\n0.177117 0.482710 0.483030 As\n0.677117 0.017290 0.483030 As\n0.645886 0.016511 0.146163 As\n0.322883 0.982710 0.516970 As\n0.994286 0.015234 0.315873 As\n0.494286 0.515234 0.184127 As\n0.145886 0.483489 0.146163 As\n0.677117 0.982710 0.016970 As\n0.505714 0.484766 0.815873 As\n0.645886 0.983489 0.353837 As\n0.322883 0.017290 0.983030 As\n0.822883 0.517290 0.516970 As\n0.854114 0.516511 0.853837 As\n0.177117 0.517290 0.016970 As\n0.505714 0.515234 0.684127 As\n0.854114 0.483489 0.646163 As\n0.354114 0.016511 0.646163 As\n0.494286 0.484766 0.315873 As\n0.145886 0.516511 0.353837 As\n0.015262 0.333064 0.318575 Se\n0.313228 0.333150 0.984505 Se\n0.686772 0.333150 0.484505 Se\n0.139623 0.833289 0.347185 Se\n0.515262 0.166936 0.318575 Se\n0.515262 0.833064 0.181425 Se\n0.484738 0.166936 0.818575 Se\n0.813228 0.833150 0.515495 Se\n0.360377 0.333289 0.652815 Se\n0.313228 0.666850 0.515495 Se\n0.860377 0.166711 0.652815 Se\n0.686772 0.666850 0.015495 Se\n0.639623 0.333289 0.152815 Se\n0.015262 0.666936 0.181425 Se\n0.186772 0.166850 0.484505 Se\n0.984738 0.666936 0.681425 Se\n0.984738 0.333064 0.818575 Se\n0.860377 0.833289 0.847185 Se\n0.484738 0.833064 0.681425 Se\n0.139623 0.166711 0.152815 Se\n0.186772 0.833150 0.015495 Se\n0.813228 0.166850 0.984505 Se\n0.639623 0.666711 0.347185 Se\n0.360377 0.666711 0.847185 Se\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Cu",
"As",
"Se"
],
"chemical_system": "As-Cu-Se",
"density": 5.453005892930771,
"density_atomic": 0.045309936360913204,
"volume": 1589.0554210116059,
"volume_molar": 13.290993639962432,
"formula_full": "Cu24 As24 Se24",
"formula_reduced": "CuAsSe",
"formula_anonymous": "ABC",
"energy": -314.33676126,
"energy_per_atom": -4.365788350833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.00876126,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0121358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:22.876000Z",
"spacegroup": 60
}
]
}