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{
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"results": [
{
"id": "mp-977385",
"created_at": "2022-09-04T14:48:30.279524Z",
"structure_string": "Np1 H3\n1.0\n-1.684059 1.684059 3.098729\n1.684059 -1.684059 3.098729\n1.684059 1.684059 -3.098729\nNp H\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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},
{
"id": "mp-760982",
"created_at": "2022-09-04T14:39:07.065481Z",
"structure_string": "Li6 Mn6 Cr2 O16\n1.0\n2.841838 -4.927268 0.000000\n2.841838 4.927268 0.000000\n0.000000 0.000000 9.414224\nLi Mn Cr O\n6 6 2 16\ndirect\n0.350956 0.174180 0.445704 Li\n0.825820 0.649044 0.445704 Li\n0.834868 0.165132 0.447574 Li\n0.165132 0.834868 0.947574 Li\n0.174180 0.350956 0.945704 Li\n0.649044 0.825820 0.945704 Li\n0.338946 0.166637 0.714044 Mn\n0.833363 0.661054 0.714044 Mn\n0.832799 0.167201 0.714051 Mn\n0.167201 0.832799 0.214051 Mn\n0.166637 0.338946 0.214044 Mn\n0.661054 0.833363 0.214044 Mn\n0.664559 0.335441 0.989097 Cr\n0.335441 0.664559 0.489097 Cr\n0.317574 0.161689 0.094015 O\n0.515908 0.484092 0.840007 O\n0.668497 0.331503 0.601372 O\n0.000972 0.999028 0.823712 O\n0.999028 0.000972 0.323712 O\n0.838311 0.682426 0.094015 O\n0.516628 0.031620 0.841622 O\n0.968380 0.483372 0.841622 O\n0.836766 0.163234 0.095603 O\n0.163234 0.836766 0.595603 O\n0.031620 0.516628 0.341622 O\n0.331503 0.668497 0.101372 O\n0.483372 0.968380 0.341622 O\n0.161689 0.317574 0.594015 O\n0.484092 0.515908 0.340007 O\n0.682426 0.838311 0.594015 O\n",
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"elements": [
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],
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"density": 4.605735903042376,
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"volume": 263.645294892512,
"volume_molar": 5.292363588514721,
"formula_full": "Li6 Mn6 Cr2 O16",
"formula_reduced": "Li3Mn3CrO8",
"formula_anonymous": "AB3C3D8",
"energy": -225.84880242,
"energy_per_atom": -7.528293414,
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"updated_at": "2021-11-28T01:34:44.541000Z",
"spacegroup": 36
},
{
"id": "mp-752783",
"created_at": "2022-09-04T14:43:13.250260Z",
"structure_string": "Ca2 Cu1 B2 H12 O12\n1.0\n-5.763703 0.000000 0.000000\n-0.018547 -5.799484 0.000000\n2.731384 1.008253 7.625056\nCa Cu B H O\n2 1 2 12 12\ndirect\n0.777608 0.505424 0.764193 Ca\n0.222392 0.494576 0.235807 Ca\n0.000000 0.000000 0.000000 Cu\n0.245712 0.286628 0.591102 B\n0.754288 0.713372 0.408898 B\n0.471216 0.001815 0.612420 H\n0.041174 0.052120 0.371165 H\n0.434643 0.068826 0.094956 H\n0.201013 0.227928 0.822881 H\n0.706730 0.292532 0.042610 H\n0.806264 0.363828 0.380903 H\n0.193736 0.636172 0.619097 H\n0.293270 0.707468 0.957390 H\n0.798987 0.772072 0.177119 H\n0.565357 0.931174 0.905044 H\n0.958826 0.947880 0.628835 H\n0.528784 0.998185 0.387580 H\n0.482287 0.168932 0.647262 O\n0.092244 0.244336 0.700740 O\n0.093998 0.219405 0.403655 O\n0.309353 0.176618 0.041938 O\n0.859515 0.304457 0.016574 O\n0.672343 0.466787 0.389821 O\n0.327657 0.533213 0.610179 O\n0.140485 0.695543 0.983426 O\n0.690647 0.823382 0.958062 O\n0.906002 0.780595 0.596345 O\n0.907756 0.755664 0.299260 O\n0.517713 0.831068 0.352738 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-Cu-H-O",
"density": 2.406723532880681,
"density_atomic": 0.11377949763369906,
"volume": 254.8789597697329,
"volume_molar": 5.292817146536926,
"formula_full": "Ca2 Cu1 B2 H12 O12",
"formula_reduced": "Ca2CuB2(HO)12",
"formula_anonymous": "AB2C2D12E12",
"energy": -174.74129274,
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"updated_at": "2021-11-28T01:36:01.381000Z",
"spacegroup": 2
},
{
"id": "mp-768594",
"created_at": "2022-09-04T14:48:09.826477Z",
"structure_string": "Li16 Mn4 Cr4 O24\n1.0\n5.014296 0.000000 0.000000\n-0.015025 8.731225 0.000000\n-0.775524 -1.453329 9.636088\nLi Mn Cr O\n16 4 4 24\ndirect\n0.989054 0.165810 0.500103 Li\n0.871052 0.375918 0.750409 Li\n0.751914 0.247894 0.999779 Li\n0.743599 0.919898 0.999513 Li\n0.755298 0.580784 0.997485 Li\n0.627435 0.124166 0.249602 Li\n0.508214 0.332008 0.499131 Li\n0.502381 0.998846 0.501581 Li\n0.492506 0.668529 0.500751 Li\n0.374579 0.875749 0.749669 Li\n0.247717 0.750437 0.999482 Li\n0.246321 0.420689 0.001093 Li\n0.256202 0.079419 0.999930 Li\n0.124123 0.625674 0.250379 Li\n0.008032 0.834202 0.502083 Li\n0.001900 0.500634 0.499580 Li\n0.874906 0.708749 0.749735 Mn\n0.873181 0.039624 0.748702 Mn\n0.377144 0.543100 0.751432 Mn\n0.125654 0.292045 0.249927 Mn\n0.619785 0.788234 0.248997 Cr\n0.631845 0.457443 0.251335 Cr\n0.366960 0.210508 0.750103 Cr\n0.127660 0.961882 0.249450 Cr\n0.962012 0.110264 0.137315 O\n0.926584 0.786809 0.138506 O\n0.930043 0.426231 0.137016 O\n0.824581 0.963014 0.361232 O\n0.825014 0.320940 0.364298 O\n0.781111 0.638448 0.362121 O\n0.713785 0.855460 0.638923 O\n0.678498 0.535452 0.638749 O\n0.678040 0.175496 0.636658 O\n0.467897 0.609448 0.138407 O\n0.571731 0.715482 0.861255 O\n0.573572 0.074313 0.863128 O\n0.418395 0.927497 0.135485 O\n0.427368 0.287221 0.138649 O\n0.536780 0.398052 0.863172 O\n0.330957 0.822603 0.364220 O\n0.318627 0.464105 0.361850 O\n0.284059 0.143045 0.360821 O\n0.220788 0.355883 0.639253 O\n0.177851 0.676838 0.637047 O\n0.173269 0.033113 0.636747 O\n0.071849 0.573052 0.863080 O\n0.075067 0.211884 0.861083 O\n0.034656 0.893111 0.860731 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 3.6321226832370717,
"density_atomic": 0.11377722380180996,
"volume": 421.8770540895938,
"volume_molar": 5.292922923211807,
"formula_full": "Li16 Mn4 Cr4 O24",
"formula_reduced": "Li4MnCrO6",
"formula_anonymous": "ABC4D6",
"energy": -330.42541951,
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"band_gap": 0.7532000000000001,
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"updated_at": "2021-11-28T01:38:31.779000Z",
"spacegroup": 1
},
{
"id": "mp-1190717",
"created_at": "2022-09-04T14:42:09.584467Z",
"structure_string": "Mg1 P1 H13 O9\n1.0\n4.009392 -4.446738 0.000000\n4.009392 4.446738 0.000000\n-0.922398 0.000000 5.915901\nMg P H O\n1 1 13 9\ndirect\n0.979451 0.979451 0.979451 Mg\n0.501545 0.501545 0.501545 P\n0.349058 0.349058 0.349058 H\n0.611827 0.796954 0.183618 H\n0.183618 0.611827 0.796954 H\n0.796954 0.183618 0.611827 H\n0.575259 0.705953 0.923082 H\n0.923082 0.575259 0.705953 H\n0.705953 0.923082 0.575259 H\n0.953997 0.433775 0.036283 H\n0.036283 0.953997 0.433775 H\n0.433775 0.036283 0.953997 H\n0.844210 0.345916 0.249185 H\n0.249185 0.844210 0.345916 H\n0.345916 0.249185 0.844210 H\n0.418311 0.501475 0.737771 O\n0.737771 0.418311 0.501475 O\n0.501475 0.737771 0.418311 O\n0.649126 0.838270 0.031739 O\n0.031739 0.649126 0.838270 O\n0.838270 0.031739 0.649126 O\n0.908292 0.297441 0.106663 O\n0.106663 0.908292 0.297441 O\n0.297441 0.106663 0.908292 O\n",
"nsites": 24,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 1.6718017283135518,
"density_atomic": 0.11377328222594386,
"volume": 210.94583482559713,
"volume_molar": 5.293106291897734,
"formula_full": "Mg1 P1 H13 O9",
"formula_reduced": "MgPH13O9",
"formula_anonymous": "ABC9D13",
"energy": -133.16626431,
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"updated_at": "2021-11-28T01:35:41.262000Z",
"spacegroup": 146
},
{
"id": "mp-769037",
"created_at": "2022-09-04T14:41:47.426782Z",
"structure_string": "Li24 Mn5 Cr7 O36\n1.0\n5.032968 0.000000 0.000000\n-0.845009 9.727755 0.000000\n-2.437108 -1.838284 12.927291\nLi Mn Cr O\n24 5 7 36\ndirect\n0.163579 0.000274 0.833382 Li\n0.046769 0.000794 0.612793 Li\n0.001448 0.750533 0.250832 Li\n0.334736 0.750621 0.916431 Li\n0.048747 0.497644 0.112359 Li\n0.382038 0.500294 0.781115 Li\n0.164909 0.500198 0.332870 Li\n0.494838 0.500303 0.999119 Li\n0.279884 0.499320 0.552543 Li\n0.329568 0.250542 0.416351 Li\n0.499213 0.999987 0.500359 Li\n0.289234 0.002141 0.054930 Li\n0.621587 0.999718 0.720928 Li\n0.379381 0.000576 0.278531 Li\n0.715070 0.998511 0.946078 Li\n0.669053 0.749729 0.584012 Li\n0.722739 0.500884 0.447917 Li\n0.833412 0.499832 0.666956 Li\n0.620650 0.500389 0.219667 Li\n0.951486 0.501089 0.886806 Li\n0.667054 0.249890 0.084643 Li\n0.830734 0.000720 0.166094 Li\n0.999724 0.250278 0.750550 Li\n0.953694 0.999394 0.386793 Li\n0.113714 0.250839 0.972528 Mn\n0.108712 0.748680 0.471737 Mn\n0.220299 0.248319 0.192902 Mn\n0.777076 0.749683 0.806289 Mn\n0.888329 0.250206 0.527829 Mn\n0.227899 0.750470 0.693408 Cr\n0.436504 0.247884 0.638492 Cr\n0.564132 0.252121 0.863629 Cr\n0.449501 0.751798 0.139014 Cr\n0.555865 0.748719 0.362886 Cr\n0.770953 0.250524 0.306458 Cr\n0.896824 0.750471 0.028873 Cr\n0.995793 0.860990 0.928414 O\n0.067401 0.636022 0.784459 O\n0.003868 0.362781 0.430816 O\n0.140913 0.361395 0.642184 O\n0.258934 0.365087 0.882413 O\n0.330564 0.861605 0.595438 O\n0.068533 0.136552 0.284267 O\n0.187269 0.138110 0.522567 O\n0.401440 0.137067 0.949678 O\n0.142134 0.862347 0.141607 O\n0.260554 0.864532 0.382018 O\n0.481955 0.862700 0.811060 O\n0.339415 0.137007 0.736390 O\n0.192802 0.637076 0.026240 O\n0.402980 0.636294 0.451939 O\n0.518574 0.638527 0.691153 O\n0.337603 0.637882 0.239927 O\n0.663582 0.637370 0.903353 O\n0.335481 0.361300 0.095295 O\n0.662036 0.362537 0.764001 O\n0.480013 0.361156 0.307836 O\n0.597958 0.363005 0.549582 O\n0.811063 0.361476 0.976521 O\n0.662248 0.862639 0.262094 O\n0.516427 0.137025 0.188235 O\n0.739356 0.134838 0.617708 O\n0.862700 0.138157 0.858532 O\n0.594078 0.865608 0.048372 O\n0.810349 0.860923 0.475168 O\n0.931658 0.863427 0.715224 O\n0.669926 0.138474 0.403716 O\n0.734803 0.635565 0.115116 O\n0.862934 0.637724 0.356921 O\n0.995700 0.637160 0.569278 O\n0.931690 0.363573 0.215262 O\n0.997907 0.138695 0.071117 O\n",
"nsites": 72,
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"O"
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"volume": 632.9134403447322,
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"formula_full": "Li24 Mn5 Cr7 O36",
"formula_reduced": "Li24Mn5Cr7O36",
"formula_anonymous": "A5B7C24D36",
"energy": -497.0850222,
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"updated_at": "2021-11-28T01:35:26.814000Z",
"spacegroup": 1
},
{
"id": "mp-626113",
"created_at": "2022-09-04T14:44:01.809094Z",
"structure_string": "H8 N4 O6\n1.0\n4.968360 0.000000 0.000000\n0.000000 5.365561 0.000000\n0.000000 0.000000 5.935903\nH N O\n8 4 6\ndirect\n0.168135 0.148951 0.500000 H\n0.831865 0.148951 0.500000 H\n0.668135 0.851049 0.000000 H\n0.331865 0.851049 0.000000 H\n0.860296 0.868050 0.500000 H\n0.139704 0.868050 0.500000 H\n0.639704 0.131950 0.000000 H\n0.360296 0.131950 0.000000 H\n0.000000 0.030165 0.500000 N\n0.500000 0.969835 0.000000 N\n0.500000 0.507445 0.500000 N\n0.000000 0.492555 0.000000 N\n0.500000 0.269736 0.500000 O\n0.000000 0.730264 0.000000 O\n0.724383 0.616666 0.500000 O\n0.275617 0.616666 0.500000 O\n0.775617 0.383334 0.000000 O\n0.224383 0.383334 0.000000 O\n",
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"formula_full": "H8 N4 O6",
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},
{
"id": "mp-23798",
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"structure_string": "H16 O4 F8\n1.0\n6.105189 0.000000 0.000000\n0.000000 3.593149 0.000000\n0.000000 1.423300 11.220897\nH O F\n16 4 8\ndirect\n0.894189 0.163833 0.700107 H\n0.394189 0.836167 0.799893 H\n0.105811 0.836167 0.299893 H\n0.605811 0.163833 0.200107 H\n0.686179 0.903809 0.654967 H\n0.186179 0.096191 0.845033 H\n0.313821 0.096191 0.345033 H\n0.813821 0.903809 0.154967 H\n0.804935 0.231413 0.556624 H\n0.304935 0.768587 0.943376 H\n0.195065 0.768587 0.443376 H\n0.695065 0.231413 0.056624 H\n0.645742 0.411787 0.386258 H\n0.145742 0.588213 0.113742 H\n0.354258 0.588213 0.613742 H\n0.854258 0.411787 0.886258 H\n0.830488 0.041436 0.629967 O\n0.330488 0.958564 0.870033 O\n0.169512 0.958564 0.370033 O\n0.669512 0.041436 0.129967 O\n0.986825 0.298608 0.806179 F\n0.486825 0.701392 0.693821 F\n0.013175 0.701392 0.193821 F\n0.513175 0.298608 0.306179 F\n0.752078 0.509914 0.948552 F\n0.252078 0.490086 0.551448 F\n0.247922 0.490086 0.051448 F\n0.747922 0.509914 0.448552 F\n",
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"formula_full": "H16 O4 F8",
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{
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"created_at": "2022-09-04T14:40:20.895595Z",
"structure_string": "Tb1 H3\n1.0\n0.000000 2.600361 2.600361\n2.600361 0.000000 2.600361\n2.600361 2.600361 0.000000\nTb H\n1 3\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 H\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n",
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{
"id": "mp-1175644",
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.874283 -0.173361 1.395815\n2.291102 7.342554 -0.605358\n-0.356167 -0.176319 7.705243\nLi Mn Co O\n9 2 5 16\ndirect\n0.009148 0.115437 0.368651 Li\n0.990852 0.631349 0.884563 Li\n0.501300 0.000030 0.494278 Li\n0.498700 0.505722 0.999970 Li\n0.001428 0.878628 0.626251 Li\n0.998572 0.373749 0.121372 Li\n0.496172 0.753714 0.758996 Li\n0.503828 0.241004 0.246286 Li\n0.500000 0.875030 0.124970 Li\n0.000000 0.996823 0.003177 Mn\n0.500000 0.631163 0.368837 Mn\n0.000000 0.499973 0.500027 Co\n0.500000 0.373617 0.626383 Co\n0.000000 0.751054 0.248946 Co\n0.000000 0.247659 0.752341 Co\n0.500000 0.122173 0.877827 Co\n0.782143 0.988886 0.237911 O\n0.760567 0.496264 0.742264 O\n0.246153 0.853031 0.368561 O\n0.267956 0.358228 0.864744 O\n0.745548 0.739323 0.482252 O\n0.773627 0.239126 0.996330 O\n0.264696 0.614472 0.609114 O\n0.249892 0.116149 0.101431 O\n0.239433 0.257736 0.503736 O\n0.217857 0.762089 0.011114 O\n0.732044 0.135256 0.641772 O\n0.753847 0.631439 0.146969 O\n0.226373 0.003670 0.760874 O\n0.254452 0.517748 0.260677 O\n0.750108 0.898569 0.883851 O\n0.735304 0.390886 0.385528 O\n",
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}