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{
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"results": [
{
"id": "mp-1176795",
"created_at": "2022-09-04T14:44:05.942530Z",
"structure_string": "Li9 Fe4 P4 O20\n1.0\n4.913274 0.000000 0.000000\n0.024973 5.640225 0.000000\n0.011227 0.098610 15.974345\nLi Fe P O\n9 4 4 20\ndirect\n0.996154 0.645839 0.595623 Li\n0.007459 0.153422 0.901328 Li\n0.001582 0.171254 0.500686 Li\n0.503701 0.320975 0.799445 Li\n0.503324 0.331742 0.410981 Li\n0.496965 0.837912 0.093408 Li\n0.503400 0.342046 0.988416 Li\n0.495104 0.839014 0.511464 Li\n0.000187 0.681513 0.195615 Li\n0.022312 0.150290 0.701857 Fe\n0.008568 0.661376 0.796351 Fe\n0.508034 0.339528 0.200773 Fe\n0.505054 0.840336 0.300823 Fe\n0.019836 0.176228 0.099474 P\n0.009957 0.665421 0.403910 P\n0.505907 0.332558 0.594297 P\n0.498249 0.827050 0.904358 P\n0.126741 0.357159 0.168078 O\n0.124679 0.761162 0.317171 O\n0.104855 0.342241 0.803325 O\n0.052184 0.808196 0.694944 O\n0.097386 0.408540 0.415210 O\n0.120392 0.929193 0.124593 O\n0.110957 0.258704 0.013511 O\n0.100465 0.828894 0.475380 O\n0.185226 0.326250 0.596144 O\n0.184762 0.841910 0.885085 O\n0.609553 0.241413 0.680596 O\n0.624723 0.670839 0.832838 O\n0.553379 0.166882 0.299443 O\n0.601133 0.665506 0.204233 O\n0.609291 0.583094 0.575448 O\n0.608859 0.084821 0.902319 O\n0.600213 0.167503 0.520522 O\n0.546556 0.697666 0.988056 O\n0.694794 0.188691 0.106536 O\n0.687168 0.683114 0.394234 O\n",
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"updated_at": "2021-11-28T01:36:36.667000Z",
"spacegroup": 1
},
{
"id": "mp-754728",
"created_at": "2022-09-04T14:44:05.981125Z",
"structure_string": "Li4 Sc4 V4 O16\n1.0\n3.006581 5.284597 -0.036618\n-3.006599 1.574126 5.044816\n6.013320 -3.710569 5.081526\nLi Sc V O\n4 4 4 16\ndirect\n0.255896 0.005911 0.125015 Li\n0.755907 0.505954 0.625017 Li\n0.743662 0.993633 0.875006 Li\n0.243634 0.493676 0.375011 Li\n0.750141 0.750309 0.250048 Sc\n0.250244 0.250244 0.750043 Sc\n0.500301 0.000203 0.499952 Sc\n0.000250 0.500163 0.999922 Sc\n0.500376 0.499102 0.000669 V\n0.249227 0.750459 0.749377 V\n0.000526 0.999248 0.500542 V\n0.749333 0.250564 0.249463 V\n0.233453 0.216471 0.508479 O\n0.733449 0.716467 0.008532 O\n0.532893 0.017002 0.257959 O\n0.032907 0.516976 0.757953 O\n0.466417 0.983405 0.741465 O\n0.966419 0.483421 0.241488 O\n0.767039 0.782975 0.492031 O\n0.267019 0.282946 0.992062 O\n0.763840 0.227435 0.481745 O\n0.263806 0.727359 0.981792 O\n0.977372 0.013835 0.268250 O\n0.477414 0.513799 0.768212 O\n0.021587 0.987704 0.733101 O\n0.521494 0.487712 0.233094 O\n0.237716 0.771531 0.516877 O\n0.737679 0.271494 0.016895 O\n",
"nsites": 28,
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"elements": [
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"Sc",
"V",
"O"
],
"chemical_system": "Li-O-Sc-V",
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"density_atomic": 0.08714029692819907,
"volume": 321.3209156616845,
"volume_molar": 6.910856368738402,
"formula_full": "Li4 Sc4 V4 O16",
"formula_reduced": "LiScVO4",
"formula_anonymous": "ABCD4",
"energy": -232.24935356000003,
"energy_per_atom": -8.29461977,
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"total_magnetization": 1.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.638000Z",
"spacegroup": 74
},
{
"id": "mp-2963",
"created_at": "2022-09-04T14:44:05.374244Z",
"structure_string": "Ca12 Al24 O48\n1.0\n8.216735 0.000000 0.000000\n0.000000 8.782820 0.000000\n0.000000 8.718810 15.349950\nCa Al O\n12 24 48\ndirect\n0.454502 0.508126 0.753401 Ca\n0.954502 0.491874 0.746599 Ca\n0.545498 0.491874 0.246599 Ca\n0.045498 0.508126 0.253401 Ca\n0.532035 0.802454 0.929699 Ca\n0.032035 0.197546 0.570301 Ca\n0.467965 0.197546 0.070301 Ca\n0.967965 0.802454 0.429699 Ca\n0.965192 0.850425 0.910127 Ca\n0.465192 0.149575 0.589873 Ca\n0.034808 0.149575 0.089873 Ca\n0.534808 0.850425 0.410127 Ca\n0.664173 0.153532 0.907581 Al\n0.164173 0.846468 0.592419 Al\n0.335827 0.846468 0.092419 Al\n0.835827 0.153532 0.407581 Al\n0.273265 0.153679 0.909241 Al\n0.773265 0.846321 0.590759 Al\n0.726735 0.846321 0.090759 Al\n0.226735 0.153679 0.409241 Al\n0.779844 0.467541 0.920616 Al\n0.279844 0.532459 0.579384 Al\n0.220156 0.532459 0.079384 Al\n0.720156 0.467541 0.420616 Al\n0.168707 0.479064 0.922015 Al\n0.668707 0.520936 0.577985 Al\n0.831293 0.520936 0.077985 Al\n0.331293 0.479064 0.422015 Al\n0.275599 0.815525 0.767270 Al\n0.775599 0.184475 0.732730 Al\n0.724401 0.184475 0.232730 Al\n0.224401 0.815525 0.267270 Al\n0.670382 0.813337 0.762019 Al\n0.170382 0.186663 0.737981 Al\n0.329618 0.186663 0.237981 Al\n0.829618 0.813337 0.262019 Al\n0.756520 0.272920 0.803906 O\n0.256520 0.727080 0.696094 O\n0.243480 0.727080 0.196094 O\n0.743480 0.272920 0.303906 O\n0.272967 0.384980 0.867137 O\n0.772967 0.615020 0.632863 O\n0.727033 0.615020 0.132863 O\n0.227033 0.384980 0.367137 O\n0.643359 0.290145 0.954449 O\n0.143359 0.709855 0.545551 O\n0.356641 0.709855 0.045551 O\n0.856641 0.290145 0.454449 O\n0.976277 0.375053 0.946981 O\n0.476277 0.624947 0.553019 O\n0.023723 0.624947 0.053019 O\n0.523723 0.375053 0.446981 O\n0.772678 0.610041 0.805660 O\n0.272678 0.389959 0.694340 O\n0.227322 0.389959 0.194340 O\n0.727322 0.610041 0.305660 O\n0.136148 0.092963 0.851362 O\n0.474636 0.755891 0.812043 O\n0.525364 0.244109 0.187957 O\n0.025364 0.755891 0.312043 O\n0.145314 0.709420 0.858731 O\n0.645314 0.290580 0.641269 O\n0.854686 0.290580 0.141269 O\n0.354686 0.709420 0.358731 O\n0.740149 0.590967 0.973952 O\n0.240149 0.409033 0.526048 O\n0.259851 0.409033 0.026048 O\n0.759851 0.590967 0.473952 O\n0.755258 0.953609 0.797046 O\n0.255258 0.046391 0.702954 O\n0.244742 0.046391 0.202954 O\n0.744742 0.953609 0.297046 O\n0.739891 0.947553 0.475975 O\n0.239891 0.052447 0.024025 O\n0.260109 0.052447 0.524025 O\n0.760109 0.947553 0.975975 O\n0.032035 0.093834 0.389766 O\n0.532035 0.906166 0.110234 O\n0.967965 0.906166 0.610234 O\n0.467965 0.093834 0.889766 O\n0.363852 0.092963 0.351362 O\n0.863852 0.907037 0.148638 O\n0.636148 0.907037 0.648638 O\n0.974636 0.244109 0.687957 O\n",
"nsites": 84,
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"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.8428470952297444,
"density_atomic": 0.07582965115316007,
"volume": 1107.7460956577202,
"volume_molar": 7.941670136180019,
"formula_full": "Ca12 Al24 O48",
"formula_reduced": "CaAl2O4",
"formula_anonymous": "AB2C4",
"energy": -641.63341535,
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"updated_at": "2021-11-28T01:36:25.970000Z",
"spacegroup": 14
},
{
"id": "mp-30913",
"created_at": "2022-09-04T14:44:05.409626Z",
"structure_string": "Er2 Co2 Sn4\n1.0\n2.150669 -9.396665 0.000000\n2.150669 9.396665 0.000000\n0.000000 0.000000 4.377336\nEr Co Sn\n2 2 4\ndirect\n0.117844 0.882156 0.750000 Er\n0.882156 0.117844 0.250000 Er\n0.676736 0.323264 0.250000 Co\n0.323264 0.676736 0.750000 Co\n0.749008 0.250992 0.750000 Sn\n0.250992 0.749008 0.250000 Sn\n0.547888 0.452112 0.250000 Sn\n0.452112 0.547888 0.750000 Sn\n",
"nsites": 8,
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"elements": [
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"Co",
"Sn"
],
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"density": 8.702554375123158,
"density_atomic": 0.045217108610921326,
"volume": 176.92418303075118,
"volume_molar": 13.318279175739837,
"formula_full": "Er2 Co2 Sn4",
"formula_reduced": "ErCoSn2",
"formula_anonymous": "ABC2",
"energy": -42.0877049,
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"updated_at": "2021-11-28T01:36:35.058000Z",
"spacegroup": 63
},
{
"id": "mp-1173192",
"created_at": "2022-09-04T14:44:05.413816Z",
"structure_string": "Sr2 Al14 Tl10 Si10 O48\n1.0\n12.778854 0.184226 0.037878\n0.186264 12.449244 0.018457\n0.037490 0.020591 12.555942\nSr Al Tl Si O\n2 14 10 10 48\ndirect\n0.219361 0.206139 0.790312 Sr\n0.411294 0.449274 0.005383 Sr\n0.013199 0.634846 0.191719 Al\n0.005639 0.831888 0.376708 Al\n0.021023 0.637645 0.814191 Al\n0.377348 0.185633 0.006681 Al\n0.377177 0.994128 0.816239 Al\n0.379282 0.811048 0.010013 Al\n0.620269 0.012218 0.195061 Al\n0.615058 0.210251 0.000924 Al\n0.621303 0.016823 0.815355 Al\n0.632836 0.833943 0.010327 Al\n0.821884 0.022256 0.374225 Al\n0.826726 0.017890 0.628016 Al\n0.826440 0.379723 0.007859 Al\n0.838382 0.640279 0.004718 Al\n0.273698 0.250188 0.268132 Tl\n0.610034 0.587823 0.044981 Tl\n0.580901 0.057651 0.560157 Tl\n0.655586 0.253156 0.261933 Tl\n0.144057 0.873541 0.869709 Tl\n0.130677 0.860632 0.153284 Tl\n0.864169 0.130513 0.132795 Tl\n0.825719 0.143442 0.862410 Tl\n0.860076 0.865393 0.146041 Tl\n0.854861 0.866171 0.863484 Tl\n0.013388 0.200634 0.380493 Si\n0.007131 0.380513 0.192544 Si\n0.006914 0.200128 0.625634 Si\n0.003670 0.380587 0.817785 Si\n0.011014 0.829151 0.627048 Si\n0.187508 0.010530 0.623315 Si\n0.195233 0.629307 0.999709 Si\n0.191098 0.015779 0.380383 Si\n0.173590 0.372653 0.003906 Si\n0.375083 0.001343 0.194217 Si\n0.024312 0.298657 0.294900 O\n0.026835 0.293680 0.717320 O\n0.011439 0.787226 0.507192 O\n0.022563 0.499996 0.777906 O\n0.028860 0.734206 0.713531 O\n0.117942 0.126377 0.641211 O\n0.122730 0.645707 0.102939 O\n0.129263 0.135443 0.366755 O\n0.115039 0.353045 0.116224 O\n0.139652 0.660718 0.887614 O\n0.115780 0.908639 0.645056 O\n0.108083 0.341851 0.896351 O\n0.113472 0.921718 0.356079 O\n0.237277 0.012808 0.503032 O\n0.223807 0.493343 0.993352 O\n0.309099 0.683923 0.012290 O\n0.274853 0.023105 0.715703 O\n0.289076 0.020207 0.296184 O\n0.279465 0.296544 0.996856 O\n0.352214 0.115319 0.125596 O\n0.349664 0.115665 0.890877 O\n0.345536 0.896084 0.124471 O\n0.339101 0.883228 0.893606 O\n0.490667 0.999624 0.245209 O\n0.485064 0.273644 0.005048 O\n0.510510 0.773739 0.013419 O\n0.498826 -0.000073 0.755862 O\n0.615021 0.130642 0.116511 O\n0.631680 0.142132 0.881178 O\n0.665359 0.896613 0.131004 O\n0.660817 0.912132 0.899468 O\n0.720248 0.719499 0.003150 O\n0.718720 0.028097 0.713909 O\n0.718330 0.057270 0.285608 O\n0.722234 0.293510 0.019141 O\n0.785335 0.512382 0.009109 O\n0.772388 0.027192 0.502606 O\n0.905704 0.133391 0.652254 O\n0.898808 0.671693 0.124608 O\n0.914688 0.129466 0.353230 O\n0.908748 0.346483 0.120469 O\n0.900851 0.353960 0.886384 O\n0.912238 0.668601 0.892051 O\n0.889659 0.902645 0.341043 O\n0.908108 0.904676 0.656179 O\n0.010189 0.248180 0.503808 O\n0.010417 0.500661 0.234083 O\n0.039003 0.734933 0.282534 O\n",
"nsites": 84,
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"elements": [
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"Al",
"Tl",
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"O"
],
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"density": 3.031358535517665,
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"volume_molar": 14.31717313582378,
"formula_full": "Sr2 Al14 Tl10 Si10 O48",
"formula_reduced": "SrAl7Tl5Si5O24",
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"energy": -612.33505567,
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"updated_at": "2021-11-28T01:36:28.201000Z",
"spacegroup": 1
},
{
"id": "mp-1180891",
"created_at": "2022-09-04T14:44:05.500606Z",
"structure_string": "K3 Re1 C4 N4 O2\n1.0\n6.576482 -0.354460 -2.339775\n-2.972213 7.705236 -2.025970\n-0.410338 -0.078067 7.369767\nK Re C N O\n3 1 4 4 2\ndirect\n0.404014 0.124154 0.745978 K\n0.595986 0.875846 0.254022 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Re\n0.639755 0.864048 0.816296 C\n0.915598 0.677722 0.906379 C\n0.084402 0.322278 0.093621 C\n0.360245 0.135952 0.183704 C\n0.882103 0.228471 0.989159 N\n0.440045 0.792737 0.699028 N\n0.117897 0.771529 0.010841 N\n0.559955 0.207263 0.300972 N\n0.012289 0.988282 0.758405 O\n0.987711 0.011718 0.241595 O\n",
"nsites": 14,
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],
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"density": 2.047983141563155,
"density_atomic": 0.039280497020857424,
"volume": 356.41096884711476,
"volume_molar": 15.33112159146643,
"formula_full": "K3 Re1 C4 N4 O2",
"formula_reduced": "K3ReC4(N2O)2",
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"energy": -102.8411126,
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"total_magnetization": 9e-05,
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"updated_at": "2021-11-28T01:36:35.716000Z",
"spacegroup": 2
},
{
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