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{
"id": "mp-1198531",
"created_at": "2022-09-04T14:40:06.289942Z",
"structure_string": "U2 C8 S2 N2 Cl2 O16\n1.0\n6.942986 0.000000 0.000000\n0.000000 9.946154 0.000000\n0.000000 3.604176 11.188970\nU C S N Cl O\n2 8 2 2 2 16\ndirect\n0.498896 0.364757 0.888158 U\n0.998896 0.635243 0.111842 U\n0.701640 0.216445 0.277897 C\n0.201640 0.783555 0.722103 C\n0.478609 0.249850 0.552330 C\n0.978609 0.750150 0.447670 C\n0.468647 0.236792 0.435058 C\n0.968647 0.763208 0.564942 C\n0.304141 0.229652 0.497299 C\n0.804141 0.770348 0.502701 C\n0.001313 0.341482 0.977660 S\n0.501313 0.658518 0.022340 S\n0.577940 0.229982 0.344094 N\n0.077940 0.770018 0.655906 N\n0.067310 0.207981 0.514300 Cl\n0.567310 0.792019 0.485700 Cl\n0.494349 0.248778 0.038491 O\n0.994349 0.751222 0.961509 O\n0.500433 0.461487 0.732056 O\n0.000433 0.538513 0.267944 O\n0.827381 0.379781 0.896478 O\n0.327381 0.620219 0.103522 O\n0.170680 0.384837 0.892892 O\n0.670680 0.615163 0.107108 O\n0.006429 0.195733 0.047235 O\n0.506429 0.804267 0.952765 O\n0.501014 0.561482 0.945979 O\n0.001014 0.438518 0.054021 O\n0.377908 0.094898 0.832844 O\n0.877908 0.905102 0.167156 O\n0.552112 0.114078 0.809882 O\n0.052112 0.885922 0.190118 O\n",
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"formula_full": "U2 C8 S2 N2 Cl2 O16",
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"spacegroup": 4
},
{
"id": "mp-1340838",
"created_at": "2022-09-04T14:39:17.222815Z",
"structure_string": "Li2 Mg1 Zr2 H4 O4 F12\n1.0\n-6.908169 0.000000 0.000000\n1.928194 6.658494 0.000000\n-0.019979 -3.384237 -6.734674\nLi Mg Zr H O F\n2 1 2 4 4 12\ndirect\n0.927806 0.798118 0.675221 Li\n0.072194 0.201882 0.324779 Li\n0.500000 0.000000 0.000000 Mg\n0.001059 0.741381 0.249577 Zr\n0.998941 0.258619 0.750423 Zr\n0.751833 0.312480 0.138058 H\n0.248167 0.687520 0.861942 H\n0.535789 0.236973 0.202454 H\n0.464211 0.763027 0.797546 H\n0.618172 0.216583 0.128149 O\n0.381828 0.783417 0.871851 O\n0.602135 0.677972 0.669201 O\n0.397865 0.322028 0.330799 O\n0.964899 0.470715 0.188053 F\n0.035101 0.529285 0.811947 F\n0.708272 0.803033 0.167851 F\n0.291728 0.196967 0.832149 F\n0.957161 0.874902 0.917648 F\n0.042839 0.125098 0.082352 F\n0.300898 0.838650 0.196133 F\n0.699102 0.161350 0.803867 F\n0.822285 0.486506 0.485378 F\n0.177715 0.513494 0.514622 F\n0.062353 0.883195 0.445720 F\n0.937647 0.116805 0.554280 F\n",
"nsites": 25,
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"elements": [
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"Zr",
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"F"
],
"chemical_system": "F-H-Li-Mg-O-Zr",
"density": 2.7694016759497178,
"density_atomic": 0.080702030963231,
"volume": 309.7815470268692,
"volume_molar": 7.462192324185462,
"formula_full": "Li2 Mg1 Zr2 H4 O4 F12",
"formula_reduced": "Li2MgZr2H4(OF3)4",
"formula_anonymous": "AB2C2D4E4F12",
"energy": -83.64825203,
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"updated_at": "2021-11-28T01:34:36.182000Z",
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},
{
"id": "mp-772235",
"created_at": "2022-09-04T14:40:44.054528Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.761775 0.000000 0.000000\n0.000000 8.981974 0.000000\n0.000000 0.007605 10.387449\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.250456 0.082528 0.628837 Na\n0.254134 0.083845 0.130141 Na\n0.001113 0.256117 0.374474 Na\n0.000790 0.258657 0.873560 Na\n0.499878 0.258201 0.873087 Na\n0.501113 0.743883 0.625526 Na\n0.500790 0.741343 0.126440 Na\n0.999878 0.741799 0.126913 Na\n0.750456 0.917472 0.371163 Na\n0.754134 0.916155 0.869859 Na\n0.482200 0.274250 0.365392 Li\n0.982200 0.725750 0.634608 Li\n0.747547 0.360183 0.635662 Mn\n0.747404 0.362525 0.142841 Mn\n0.247547 0.639817 0.364338 Mn\n0.247404 0.637475 0.857159 Mn\n0.248405 0.413115 0.598004 P\n0.249476 0.412585 0.104190 P\n0.748405 0.586885 0.401996 P\n0.749476 0.587415 0.895810 P\n0.757335 0.054920 0.617368 C\n0.749304 0.060578 0.118060 C\n0.257335 0.945080 0.382632 C\n0.249304 0.939422 0.881940 C\n0.274495 0.088972 0.392354 O\n0.249738 0.083079 0.892991 O\n0.749931 0.118253 0.730421 O\n0.750670 0.122782 0.231225 O\n0.746469 0.138462 0.515006 O\n0.747341 0.144877 0.015550 O\n0.064723 0.317853 0.635152 O\n0.432312 0.328952 0.650090 O\n0.063661 0.321066 0.143747 O\n0.431662 0.319589 0.149570 O\n0.264928 0.422786 0.447675 O\n0.731818 0.425580 0.347472 O\n0.253179 0.429298 0.954282 O\n0.751028 0.430041 0.835424 O\n0.231818 0.574420 0.652528 O\n0.764928 0.577214 0.552325 O\n0.251028 0.569959 0.164576 O\n0.753179 0.570702 0.045718 O\n0.564723 0.682147 0.364848 O\n0.932312 0.671048 0.349910 O\n0.563661 0.678934 0.856253 O\n0.931662 0.680411 0.850430 O\n0.246469 0.861538 0.484994 O\n0.247341 0.855123 0.984450 O\n0.249931 0.881747 0.269579 O\n0.250670 0.877218 0.768775 O\n0.774495 0.911028 0.607646 O\n0.749738 0.916921 0.107009 O\n",
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"density": 2.851791227129121,
"density_atomic": 0.08242556450170961,
"volume": 630.8722338070424,
"volume_molar": 7.306156526080077,
"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
"formula_reduced": "Na5LiMn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -373.98911022,
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"updated_at": "2021-11-28T01:35:08.119000Z",
"spacegroup": 4
},
{
"id": "mp-1234857",
"created_at": "2022-09-04T14:44:21.551410Z",
"structure_string": "Mg1 H4 C4 S4 O12 F12\n1.0\n-5.267889 -0.395201 1.195935\n0.651378 -0.188809 -8.930586\n-1.012957 -12.180854 -0.267812\nMg H C S O F\n1 4 4 4 12 12\ndirect\n0.903877 0.300117 0.917332 Mg\n0.449729 0.498740 0.840393 H\n0.998414 0.004772 0.720979 H\n0.515932 0.462083 0.264958 H\n0.038211 0.978816 0.248792 H\n0.402405 0.771364 0.944621 C\n0.854309 0.218366 0.547017 C\n0.749926 0.306123 0.086601 C\n0.077471 0.754141 0.440136 C\n0.583620 0.761712 0.802760 S\n0.041133 0.249135 0.666642 S\n0.491072 0.231901 0.209534 S\n0.944778 0.733762 0.305874 S\n0.627212 0.601664 0.811234 O\n0.133221 0.102657 0.672516 O\n0.397641 0.381842 0.225402 O\n0.882433 0.891950 0.291344 O\n0.838318 0.878215 0.800012 O\n0.257429 0.387012 0.639114 O\n0.275085 0.114831 0.175321 O\n0.697799 0.611712 0.330517 O\n0.422122 0.781427 0.724046 O\n0.841882 0.242339 0.765645 O\n0.601862 0.195148 0.303072 O\n0.151250 0.721477 0.222166 O\n0.397016 0.919783 0.956560 F\n0.753166 0.336792 0.536135 F\n0.849551 0.162158 0.064076 F\n0.156738 0.628796 0.462421 F\n0.153702 0.676606 0.954293 F\n0.664078 0.081363 0.566465 F\n0.946537 0.405252 0.131496 F\n0.282010 0.884912 0.430257 F\n0.521209 0.725940 0.022655 F\n0.025239 0.216721 0.456044 F\n0.270002 0.381107 0.883908 F\n0.891122 0.763547 0.524109 F\n",
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"elements": [
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],
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"formula_full": "Mg1 H4 C4 S4 O12 F12",
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{
"id": "mp-555299",
"created_at": "2022-09-04T14:39:17.234140Z",
"structure_string": "Sr2 C8 S8 N4 O16 F24\n1.0\n6.667357 0.000000 0.000000\n0.000000 11.476344 0.000000\n0.000000 3.020307 12.368429\nSr C S N O F\n2 8 8 4 16 24\ndirect\n0.403540 0.500000 0.250000 Sr\n0.596460 0.500000 0.750000 Sr\n0.495360 0.170899 0.063315 C\n0.055140 0.156612 0.835749 C\n0.504640 0.829101 0.936685 C\n0.944860 0.156612 0.335749 C\n0.055140 0.843388 0.664251 C\n0.495360 0.829101 0.436685 C\n0.944860 0.843388 0.164251 C\n0.504640 0.170899 0.563315 C\n0.366538 0.320356 0.022946 S\n0.895643 0.685868 0.149792 S\n0.633462 0.679644 0.977054 S\n0.104357 0.685868 0.649792 S\n0.895643 0.314132 0.350208 S\n0.104357 0.314132 0.850208 S\n0.633462 0.320356 0.522946 S\n0.366538 0.679644 0.477054 S\n0.157163 0.704549 0.525379 N\n0.842837 0.295451 0.474621 N\n0.842837 0.704549 0.025379 N\n0.157163 0.295451 0.974621 N\n0.333225 0.646746 0.375373 O\n0.090323 0.628810 0.169865 O\n0.333225 0.353254 0.124627 O\n0.505424 0.393316 0.946923 O\n0.666775 0.353254 0.624627 O\n0.735557 0.360178 0.273986 O\n0.494576 0.393316 0.446923 O\n0.264443 0.639822 0.726014 O\n0.909677 0.628810 0.669865 O\n0.909677 0.371190 0.830135 O\n0.735557 0.639822 0.226014 O\n0.264443 0.360178 0.773986 O\n0.505424 0.606684 0.553077 O\n0.494576 0.606684 0.053077 O\n0.090323 0.371190 0.330135 O\n0.666775 0.646746 0.875373 O\n0.076943 0.898438 0.088712 F\n0.531386 0.869672 0.526006 F\n0.328703 0.185166 0.610725 F\n0.671297 0.185166 0.110725 F\n0.226648 0.907391 0.653048 F\n0.021835 0.162481 0.236854 F\n0.021835 0.837519 0.263146 F\n0.773352 0.907391 0.153048 F\n0.382013 0.909507 0.367393 F\n0.382013 0.090493 0.132607 F\n0.531386 0.130328 0.973994 F\n0.978165 0.162481 0.736854 F\n0.617987 0.909507 0.867393 F\n0.617987 0.090493 0.632607 F\n0.923057 0.898438 0.588712 F\n0.468614 0.130328 0.473994 F\n0.923057 0.101562 0.911288 F\n0.468614 0.869672 0.026006 F\n0.328703 0.814834 0.889275 F\n0.671297 0.814834 0.389275 F\n0.226648 0.092609 0.846952 F\n0.773352 0.092609 0.346952 F\n0.076943 0.101562 0.411288 F\n0.978165 0.837519 0.763146 F\n",
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"formula_full": "Sr2 C8 S8 N4 O16 F24",
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"spacegroup": 13
},
{
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},
{
"id": "mp-1233335",
"created_at": "2022-09-04T14:40:43.952474Z",
"structure_string": "Ca1 Bi3 Pb1 W1 Cl1 O8\n1.0\n3.958306 0.000000 0.000000\n0.000000 4.110241 0.000000\n0.000000 0.000000 17.605533\nCa Bi Pb W Cl O\n1 3 1 1 1 8\ndirect\n0.500000 0.000000 0.449051 Ca\n0.500000 0.500000 0.109798 Bi\n0.000000 0.000000 0.263413 Bi\n0.000000 0.000000 0.695103 Bi\n0.500000 0.500000 0.833537 Pb\n0.000000 0.000000 0.994696 W\n0.500000 0.500000 0.548704 Cl\n0.000000 0.000000 0.111233 O\n0.500000 0.000000 0.011932 O\n0.000000 0.500000 0.011864 O\n0.000000 0.000000 0.890189 O\n0.500000 0.000000 0.752929 O\n0.000000 0.500000 0.748652 O\n0.500000 0.000000 0.330062 O\n0.000000 0.500000 0.207783 O\n",
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"elements": [
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"chemical_system": "Bi-Ca-Cl-O-Pb-W",
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"volume": 286.43483201711746,
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"formula_full": "Ca1 Bi3 Pb1 W1 Cl1 O8",
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},
{
"id": "mp-1177777",
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"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n5.174515 0.000000 0.000000\n-2.371131 7.002390 0.000000\n-1.285506 -3.265756 10.091583\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.547793 0.624844 0.801218 Li\n0.952210 0.874874 0.698059 Li\n0.047790 0.125126 0.301941 Li\n0.452207 0.375156 0.198782 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.496754 0.051529 0.819502 P\n0.005989 0.450003 0.680565 P\n0.994011 0.549997 0.319435 P\n0.503246 0.948471 0.180498 P\n0.327826 0.311269 0.968134 H\n0.167987 0.191395 0.529448 H\n0.832013 0.808605 0.470552 H\n0.672174 0.688731 0.031866 H\n0.811954 0.698951 0.975472 O\n0.627138 0.277942 0.897821 O\n0.135437 0.489832 0.828313 O\n0.246568 0.945146 0.873645 O\n0.717471 0.949153 0.830195 O\n0.785638 0.551597 0.670185 O\n0.257419 0.554622 0.624710 O\n0.367623 0.013978 0.672224 O\n0.878800 0.223778 0.603638 O\n0.314616 0.201293 0.476623 O\n0.685384 0.798707 0.523377 O\n0.121200 0.776222 0.396362 O\n0.632377 0.986022 0.327776 O\n0.742581 0.445378 0.375290 O\n0.214362 0.448403 0.329815 O\n0.282529 0.050847 0.169805 O\n0.753432 0.054854 0.126355 O\n0.864563 0.510168 0.171687 O\n0.372862 0.722058 0.102179 O\n0.188046 0.301049 0.024528 O\n",
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}
]
}