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{
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{
"id": "mp-1175239",
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"structure_string": "Li7 Mn4 Co1 O12\n1.0\n5.036821 0.000000 0.000000\n1.025714 5.118070 0.000000\n0.677562 2.202383 8.429629\nLi Mn Co O\n7 4 1 12\ndirect\n0.249571 0.415868 0.080163 Li\n0.751529 0.584200 0.905638 Li\n0.246364 0.751400 0.745282 Li\n0.240610 0.083137 0.425860 Li\n0.749848 0.248077 0.254468 Li\n0.756728 0.917441 0.587966 Li\n0.998349 0.334252 0.666213 Li\n0.002086 0.009756 0.992855 Mn\n0.503228 0.487760 0.508127 Mn\n0.001465 0.654434 0.341899 Mn\n0.496987 0.835301 0.164394 Mn\n0.509113 0.181386 0.826664 Co\n0.134149 0.036000 0.193391 O\n0.644968 0.206518 0.027474 O\n0.136516 0.327893 0.882827 O\n0.141664 0.704588 0.530251 O\n0.624915 0.837082 0.374261 O\n0.610092 0.539974 0.699119 O\n0.357869 0.799697 0.968332 O\n0.862751 0.962920 0.806823 O\n0.396723 0.160826 0.626802 O\n0.362474 0.456740 0.307598 O\n0.872518 0.665580 0.124361 O\n0.849483 0.299171 0.459231 O\n",
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{
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"structure_string": "K4 Ni1 P6 O25\n1.0\n0.000000 5.889536 11.739246\n4.416731 0.000000 11.739246\n4.416731 5.889536 0.000000\nK Ni P O\n4 1 6 25\ndirect\n0.528812 0.971188 0.528812 K\n0.028812 0.471188 0.028812 K\n0.723720 0.500242 0.499758 K\n0.499758 0.276280 0.723720 K\n0.996009 0.003991 0.996009 Ni\n0.505073 0.962259 0.037741 P\n0.037741 0.494927 0.505073 P\n0.618492 0.639967 0.022943 P\n0.022943 0.718599 0.618492 P\n0.360033 0.381508 0.281401 P\n0.281401 0.977057 0.360033 P\n0.585834 0.792647 0.922457 O\n0.922457 0.699063 0.585834 O\n0.207353 0.414166 0.300937 O\n0.300937 0.077543 0.207353 O\n0.422612 0.781051 0.218949 O\n0.218949 0.577388 0.422612 O\n0.442845 0.101627 0.898373 O\n0.898373 0.557155 0.442845 O\n0.645812 0.866386 0.133614 O\n0.133614 0.354188 0.645812 O\n0.610689 0.574507 0.887546 O\n0.887546 0.927257 0.610689 O\n0.425493 0.389311 0.072743 O\n0.072743 0.112454 0.425493 O\n0.794615 0.484951 0.089621 O\n0.089621 0.630813 0.794615 O\n0.515049 0.205385 0.369187 O\n0.369187 0.910379 0.515049 O\n0.097452 0.069749 0.930251 O\n0.930251 0.902548 0.097452 O\n0.255395 0.744605 0.921997 O\n0.921997 0.078003 0.255395 O\n0.077485 0.922515 0.741518 O\n0.741518 0.258482 0.077485 O\n0.516736 0.483264 0.516736 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.1776237604168998,
"density_atomic": 0.0589454478069827,
"volume": 610.7341845613297,
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"formula_full": "K4 Ni1 P6 O25",
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"formula_anonymous": "AB4C6D25",
"energy": -228.25904392,
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"spacegroup": 42
},
{
"id": "mp-707483",
"created_at": "2022-09-04T14:41:32.351947Z",
"structure_string": "Ti4 P8 H16 O36\n1.0\n5.058592 0.000000 0.000000\n0.000000 8.755824 0.000000\n0.000000 5.576975 15.461821\nTi P H O\n4 8 16 36\ndirect\n0.752138 0.241365 0.011308 Ti\n0.747862 0.241365 0.511308 Ti\n0.247862 0.758635 0.988692 Ti\n0.252138 0.758635 0.488692 Ti\n0.252460 0.004495 0.107502 P\n0.247540 0.004495 0.607502 P\n0.747540 0.995505 0.892498 P\n0.752460 0.995505 0.392498 P\n0.744329 0.532041 0.098598 P\n0.755671 0.532041 0.598598 P\n0.255671 0.467959 0.901402 P\n0.244329 0.467959 0.401402 P\n0.424418 0.848083 0.229753 H\n0.075582 0.848083 0.729753 H\n0.575582 0.151917 0.770247 H\n0.924418 0.151917 0.270247 H\n0.734403 0.579035 0.222637 H\n0.765597 0.579035 0.722637 H\n0.265597 0.420965 0.777363 H\n0.234403 0.420965 0.277363 H\n0.381270 0.196660 0.250223 H\n0.118730 0.196660 0.750223 H\n0.618730 0.803340 0.749777 H\n0.881270 0.803340 0.249777 H\n0.195493 0.300660 0.175241 H\n0.304507 0.300660 0.675241 H\n0.804507 0.699340 0.824759 H\n0.695493 0.699340 0.324759 H\n0.331638 0.886019 0.060978 O\n0.168362 0.886019 0.560978 O\n0.668362 0.113981 0.939022 O\n0.831638 0.113981 0.439022 O\n0.966732 0.064074 0.088991 O\n0.533268 0.064074 0.588991 O\n0.033268 0.935926 0.911009 O\n0.466732 0.935926 0.411009 O\n0.447527 0.147824 0.086538 O\n0.052473 0.147824 0.586538 O\n0.552473 0.852176 0.913462 O\n0.947527 0.852176 0.413462 O\n0.254621 0.908837 0.208563 O\n0.245379 0.908837 0.708563 O\n0.745379 0.091163 0.791437 O\n0.754621 0.091163 0.291437 O\n0.937540 0.673323 0.058667 O\n0.562460 0.673323 0.558667 O\n0.062460 0.326677 0.941333 O\n0.437540 0.326677 0.441333 O\n0.462646 0.580008 0.063639 O\n0.037354 0.580008 0.563639 O\n0.537354 0.419992 0.936361 O\n0.962646 0.419992 0.436361 O\n0.835423 0.375337 0.084309 O\n0.664577 0.375337 0.584309 O\n0.164577 0.624663 0.915691 O\n0.335423 0.624663 0.415691 O\n0.746294 0.486463 0.199831 O\n0.753706 0.486463 0.699831 O\n0.253706 0.513537 0.800169 O\n0.246294 0.513537 0.300169 O\n0.215054 0.258659 0.238481 O\n0.284946 0.258659 0.738481 O\n0.784946 0.741341 0.761519 O\n0.715054 0.741341 0.261519 O\n",
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],
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"volume": 684.8371595566294,
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"formula_full": "Ti4 P8 H16 O36",
"formula_reduced": "TiP2H4O9",
"formula_anonymous": "AB2C4D9",
"energy": -456.54756669000005,
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},
{
"id": "mp-1217004",
"created_at": "2022-09-04T14:41:29.470028Z",
"structure_string": "V8 Fe4 H2 O24\n1.0\n-5.001724 0.047301 0.000000\n0.000000 0.000000 -8.993261\n0.091944 -9.782841 0.000000\nV Fe H O\n8 4 2 24\ndirect\n0.857948 0.914128 0.445243 V\n0.642052 0.414128 0.554757 V\n0.358143 0.085342 0.054221 V\n0.141857 0.585342 0.945779 V\n0.123897 0.253586 0.343137 V\n0.376103 0.753586 0.656863 V\n0.657711 0.741202 0.147015 V\n0.842289 0.241202 0.852985 V\n0.157852 0.585806 0.367470 Fe\n0.342148 0.085806 0.632529 Fe\n0.639774 0.405995 0.139239 Fe\n0.860226 0.905995 0.860761 Fe\n0.208580 0.829355 0.242451 H\n0.291420 0.329355 0.757549 H\n0.182672 0.919165 0.722991 O\n0.317328 0.419165 0.277009 O\n0.680290 0.101222 0.759003 O\n0.819710 0.601222 0.240997 O\n0.036176 0.754770 0.494734 O\n0.463824 0.254770 0.505266 O\n0.539530 0.238998 0.993544 O\n0.960470 0.738998 0.006456 O\n0.169452 0.245050 0.744113 O\n0.330548 0.745050 0.255887 O\n0.661000 0.751875 0.750679 O\n0.839000 0.251875 0.249321 O\n0.185099 0.609779 0.774901 O\n0.314901 0.109779 0.225099 O\n0.676755 0.394720 0.728789 O\n0.823245 0.894720 0.271211 O\n0.955104 0.418673 0.472212 O\n0.544896 0.918673 0.527788 O\n0.461704 0.586545 0.028249 O\n0.038296 0.086545 0.971751 O\n0.044979 0.078492 0.478144 O\n0.455021 0.578492 0.521856 O\n0.527428 0.915297 0.028936 O\n0.972572 0.415297 0.971064 O\n",
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"formula_full": "V8 Fe4 H2 O24",
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"energy": -312.43146713000004,
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{
"id": "mp-1207619",
"created_at": "2022-09-04T14:41:24.910070Z",
"structure_string": "Yb4 Mg2 Ti2 O12\n1.0\n5.651579 0.000000 0.000000\n0.000000 5.354306 0.000000\n0.000000 5.165280 7.622735\nYb Mg Ti O\n4 2 2 12\ndirect\n0.064942 0.723334 0.755158 Yb\n0.935058 0.276666 0.244842 Yb\n0.564942 0.276666 0.744842 Yb\n0.435058 0.723334 0.255158 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.466823 0.856612 0.745046 O\n0.533177 0.143388 0.254954 O\n0.966823 0.143388 0.754954 O\n0.033177 0.856612 0.245046 O\n0.783254 0.749852 0.556532 O\n0.216746 0.250148 0.443468 O\n0.283254 0.250148 0.943468 O\n0.716746 0.749852 0.056532 O\n0.301550 0.660300 0.547170 O\n0.698450 0.339700 0.452830 O\n0.801550 0.339700 0.952830 O\n0.198450 0.660300 0.047170 O\n",
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"formula_full": "Yb4 Mg2 Ti2 O12",
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{
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"created_at": "2022-09-04T14:41:32.347382Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.059459 0.000000 0.000000\n0.000000 6.835758 0.000000\n0.000000 0.000000 10.112097\nLi Cu P O\n4 4 4 16\ndirect\n0.242419 0.012011 0.647052 Li\n0.742419 0.512011 0.852948 Li\n0.242419 0.487989 0.147052 Li\n0.742419 0.987989 0.352948 Li\n0.248072 0.509446 0.666962 Cu\n0.748072 0.009446 0.833038 Cu\n0.248072 0.990554 0.166962 Cu\n0.748072 0.490554 0.333038 Cu\n0.750884 0.266851 0.594438 P\n0.250884 0.766851 0.905562 P\n0.750884 0.233149 0.094438 P\n0.250884 0.733149 0.405562 P\n0.194813 0.743425 0.556878 O\n0.052368 0.264703 0.623465 O\n0.623862 0.078468 0.653294 O\n0.633527 0.452271 0.660689 O\n0.133527 0.952271 0.839311 O\n0.123862 0.578468 0.846706 O\n0.552368 0.764703 0.876535 O\n0.694813 0.243425 0.943122 O\n0.194813 0.756575 0.056878 O\n0.052368 0.235297 0.123465 O\n0.623862 0.421532 0.153294 O\n0.633527 0.047729 0.160689 O\n0.133527 0.547729 0.339311 O\n0.123862 0.921532 0.346706 O\n0.552368 0.735297 0.376535 O\n0.694813 0.256575 0.443122 O\n",
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"volume": 349.7292746987528,
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
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{
"id": "mp-1227138",
"created_at": "2022-09-04T14:41:25.573701Z",
"structure_string": "Ca2 Sm2 Cr2 O8\n1.0\n2.711062 -5.899703 0.000000\n2.711062 5.899703 0.000000\n0.000000 0.000000 5.630094\nCa Sm Cr O\n2 2 2 8\ndirect\n0.896565 0.103435 0.518092 Ca\n0.103435 0.896565 0.018092 Ca\n0.611604 0.388396 0.480440 Sm\n0.388396 0.611604 0.980440 Sm\n0.249688 0.750312 0.497969 Cr\n0.750312 0.249688 0.997969 Cr\n0.522731 0.978232 0.249226 O\n0.477269 0.021768 0.749226 O\n0.978232 0.522731 0.749226 O\n0.021768 0.477269 0.249226 O\n0.082095 0.917905 0.437254 O\n0.424906 0.575094 0.567793 O\n0.917905 0.082095 0.937254 O\n0.575094 0.424906 0.067793 O\n",
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"formula_full": "Ca2 Sm2 Cr2 O8",
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{
"id": "mp-1210901",
"created_at": "2022-09-04T14:41:29.496115Z",
"structure_string": "Li2 La4 Ti2 O12\n1.0\n5.680319 0.000000 0.000000\n0.000000 5.603494 0.000000\n0.000000 5.541393 7.875582\nLi La Ti O\n2 4 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.452573 0.236605 0.752043 La\n0.547427 0.763395 0.247957 La\n0.952573 0.763395 0.747957 La\n0.047427 0.236605 0.252043 La\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.696769 0.827220 0.953481 O\n0.303231 0.172780 0.046519 O\n0.196769 0.172780 0.546519 O\n0.803231 0.827220 0.453481 O\n0.217969 0.742778 0.951048 O\n0.782031 0.257222 0.048952 O\n0.717969 0.257222 0.548952 O\n0.282031 0.742778 0.451048 O\n0.024773 0.349800 0.740229 O\n0.975227 0.650200 0.259771 O\n0.524773 0.650200 0.759771 O\n0.475227 0.349800 0.240229 O\n",
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{
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{
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}