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{
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"results": [
{
"id": "mp-10624",
"created_at": "2022-09-04T14:43:05.623865Z",
"structure_string": "U1 Sb1 Rh1\n1.0\n0.000000 3.266111 3.266111\n3.266111 0.000000 3.266111\n3.266111 3.266111 0.000000\nU Sb Rh\n1 1 1\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Sb\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 3,
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"elements": [
"U",
"Sb",
"Rh"
],
"chemical_system": "Rh-Sb-U",
"density": 11.026064622719801,
"density_atomic": 0.043052506216676494,
"volume": 69.68235449294106,
"volume_molar": 13.987898241490317,
"formula_full": "U1 Sb1 Rh1",
"formula_reduced": "USbRh",
"formula_anonymous": "ABC",
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},
{
"id": "mp-756094",
"created_at": "2022-09-04T14:43:06.088266Z",
"structure_string": "Li1 Fe1 S2\n1.0\n1.706732 -2.956147 0.000000\n1.706732 2.956147 0.000000\n0.000000 0.000000 5.730502\nLi Fe S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.208742 S\n0.666667 0.333333 0.791258 S\n",
"nsites": 4,
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"elements": [
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"Fe",
"S"
],
"chemical_system": "Fe-Li-S",
"density": 3.644613266960636,
"density_atomic": 0.06917449058270131,
"volume": 57.824784343266174,
"volume_molar": 8.705724768294827,
"formula_full": "Li1 Fe1 S2",
"formula_reduced": "LiFeS2",
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"updated_at": "2021-11-28T01:35:59.383000Z",
"spacegroup": 164
},
{
"id": "mp-1096272",
"created_at": "2022-09-04T14:43:05.666707Z",
"structure_string": "Mn1 Nb2 Ru1\n1.0\n-4.409186 4.906720 6.672374\n4.409186 -4.906720 6.672374\n4.409186 4.906720 -6.672374\nMn Nb Ru\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.247186 0.247186 Nb\n0.000000 0.752814 0.752814 Nb\n0.000000 0.500000 0.500000 Ru\n",
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"elements": [
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"Ru"
],
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"density": 0.9830090626513347,
"density_atomic": 0.00692739454017465,
"volume": 577.4176678984353,
"volume_molar": 86.93226183488277,
"formula_full": "Mn1 Nb2 Ru1",
"formula_reduced": "MnNb2Ru",
"formula_anonymous": "ABC2",
"energy": -23.57223205,
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"energy_uncorrected": -23.57223205,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.771000Z",
"spacegroup": 71
},
{
"id": "mp-1333562",
"created_at": "2022-09-04T14:43:05.671638Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.680099 0.000000 0.000000\n-4.181333 7.662872 0.000000\n-0.001009 -4.754253 14.279358\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.306836 0.574305 0.677329 Li\n0.184102 0.842946 0.446458 Li\n0.682536 0.339234 0.948496 Li\n0.168893 0.939684 0.807997 Li\n0.210252 0.149242 0.173051 Li\n0.710881 0.649817 0.672541 Li\n0.263518 0.420457 0.369476 Li\n0.760359 0.920830 0.867303 Li\n0.799429 0.068401 0.181616 Li\n0.671422 0.437043 0.315336 Li\n0.363456 0.803552 0.019513 Li\n0.865801 0.303439 0.519808 Li\n0.785700 0.716459 0.425562 Mn\n0.531725 0.962213 0.679548 Mn\n0.285146 0.216373 0.927443 V\n0.032758 0.463913 0.179037 V\n0.474100 0.038546 0.321005 V\n0.218392 0.283063 0.576620 V\n0.972057 0.539743 0.820605 V\n0.717006 0.783641 0.075938 V\n0.014340 0.779053 0.264787 P\n0.516213 0.281798 0.765276 P\n0.023019 0.772587 0.975785 P\n0.098365 0.835640 0.624009 P\n0.404130 0.669479 0.874302 P\n0.477049 0.719908 0.521051 P\n0.520284 0.263257 0.477901 P\n0.598104 0.335550 0.124947 P\n0.904843 0.171410 0.375010 P\n0.974502 0.224443 0.023974 P\n0.486621 0.722743 0.236985 P\n0.986995 0.224305 0.737619 P\n0.020344 0.398868 0.760401 O\n0.464632 0.226061 0.864764 O\n0.402609 0.369088 0.690443 O\n0.009416 0.793899 0.525644 O\n0.296511 0.550626 0.525800 O\n0.359106 0.477193 0.877584 O\n0.235003 0.700418 0.853491 O\n0.264583 0.797373 0.647823 O\n0.205452 0.930122 0.274217 O\n0.707872 0.434029 0.773089 O\n0.206863 0.938133 0.964400 O\n0.154109 0.028134 0.630903 O\n0.107703 0.142634 0.809960 O\n0.010604 0.237347 0.467458 O\n0.121002 0.189654 0.006414 O\n0.430799 0.861065 0.444463 O\n0.512627 0.741111 0.964953 O\n0.029270 0.291669 0.299916 O\n0.049445 0.280036 0.122002 O\n0.624857 0.686042 0.503029 O\n0.927118 0.363848 0.946582 O\n0.032396 0.278000 0.637069 O\n0.526004 0.783470 0.796632 O\n0.547938 0.769713 0.619558 O\n0.523346 0.898074 0.260150 O\n0.493706 0.113662 0.743344 O\n0.436647 0.190998 0.385348 O\n0.946044 0.704783 0.882244 O\n0.958717 0.715337 0.364488 O\n0.469425 0.216652 0.197872 O\n0.070558 0.638541 0.057622 O\n0.382125 0.312663 0.493095 O\n0.968654 0.718357 0.696410 O\n0.567449 0.128555 0.560746 O\n0.881744 0.817912 0.990977 O\n0.900136 0.865306 0.190733 O\n0.506101 0.290415 0.027828 O\n0.795894 0.054186 0.031878 O\n0.860374 0.982233 0.373304 O\n0.294915 0.579011 0.240341 O\n0.796246 0.076909 0.742091 O\n0.735549 0.203842 0.354312 O\n0.765987 0.301268 0.147275 O\n0.703733 0.424761 0.464000 O\n0.651103 0.528271 0.129778 O\n0.604595 0.636986 0.308771 O\n0.530373 0.776879 0.135834 O\n0.994482 0.613968 0.239633 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8645972452271447,
"density_atomic": 0.08422966148587642,
"volume": 949.7841804031749,
"volume_molar": 7.149667532511441,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -507.54948237,
"energy_per_atom": -6.344368529625,
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"energy_uncorrected": -461.03748237,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.769000Z",
"spacegroup": 1
},
{
"id": "mp-1247588",
"created_at": "2022-09-04T14:43:05.695328Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O84\n1.0\n10.996254 -0.053083 -0.115032\n-0.070716 15.514679 -0.003859\n-0.111427 -0.001126 10.990452\nSr Ca Mn Cr O\n4 28 24 8 84\ndirect\n0.000213 0.114537 0.503938 Sr\n0.509501 0.384950 0.986207 Sr\n0.238062 0.386667 0.246079 Sr\n0.228677 0.119931 0.238379 Sr\n0.995360 0.108129 0.004043 Ca\n0.008927 0.624367 0.509488 Ca\n0.014145 0.622398 0.991874 Ca\n0.545287 0.126198 0.479110 Ca\n0.546382 0.128934 0.986806 Ca\n0.530321 0.630079 0.511118 Ca\n0.532893 0.621781 0.974240 Ca\n0.502161 0.380779 0.515551 Ca\n0.517682 0.859892 0.986296 Ca\n0.494298 0.866994 0.510269 Ca\n0.963692 0.388221 0.006335 Ca\n0.957711 0.387989 0.500225 Ca\n0.956150 0.879762 0.999143 Ca\n0.968794 0.871622 0.508942 Ca\n0.232959 0.405351 0.760143 Ca\n0.226889 0.887789 0.271525 Ca\n0.218869 0.871663 0.737490 Ca\n0.752852 0.383080 0.250693 Ca\n0.734191 0.385368 0.749137 Ca\n0.763484 0.869433 0.256665 Ca\n0.739666 0.865622 0.750154 Ca\n0.222704 0.109704 0.741035 Ca\n0.236942 0.625918 0.260654 Ca\n0.267596 0.630349 0.737973 Ca\n0.776812 0.118011 0.251678 Ca\n0.781822 0.118014 0.753027 Ca\n0.781696 0.621470 0.252596 Ca\n0.772248 0.623286 0.756807 Ca\n0.001737 0.502230 0.251225 Mn\n0.995484 0.500467 0.754063 Mn\n0.507132 0.982541 0.233418 Mn\n0.507870 0.990574 0.736953 Mn\n0.507540 0.496456 0.245273 Mn\n0.496044 0.503131 0.746259 Mn\n0.251432 0.520755 0.007778 Mn\n0.236374 0.497952 0.510071 Mn\n0.742974 0.999602 0.996871 Mn\n0.744831 0.997407 0.497200 Mn\n0.752177 0.504122 0.999746 Mn\n0.744641 0.504789 0.501184 Mn\n0.258893 0.755721 0.974122 Mn\n0.249558 0.751816 0.498126 Mn\n0.756197 0.249568 0.003205 Mn\n0.750716 0.249954 0.502358 Mn\n0.753828 0.745979 0.000045 Mn\n0.753550 0.746267 0.505232 Mn\n0.997674 0.750558 0.261390 Mn\n0.997083 0.750026 0.748981 Mn\n0.515398 0.258010 0.257271 Mn\n0.516233 0.248220 0.748860 Mn\n0.520836 0.748619 0.263284 Mn\n0.503315 0.747483 0.748195 Mn\n0.994049 0.996449 0.252115 Cr\n0.994981 0.993564 0.754275 Cr\n0.238666 0.992149 0.012034 Cr\n0.239384 0.998227 0.516979 Cr\n0.266779 0.233326 0.940513 Cr\n0.269481 0.241256 0.459157 Cr\n0.982961 0.253720 0.265537 Cr\n0.988277 0.256681 0.768370 Cr\n0.099402 0.770265 0.607418 O\n0.590068 0.254927 0.095302 O\n0.587587 0.252790 0.587317 O\n0.596181 0.754071 0.108689 O\n0.603879 0.763049 0.604447 O\n0.395476 0.192841 0.359375 O\n0.394670 0.185145 0.854198 O\n0.406402 0.696228 0.359775 O\n0.409591 0.730226 0.897359 O\n0.905087 0.243023 0.416038 O\n0.920302 0.237008 0.923507 O\n0.893502 0.730523 0.406599 O\n0.897480 0.732872 0.900655 O\n0.152204 0.248559 0.332158 O\n0.172402 0.252707 0.806689 O\n0.158993 0.749563 0.335985 O\n0.144948 0.735269 0.847104 O\n0.660557 0.223751 0.353679 O\n0.661890 0.226241 0.855045 O\n0.658000 0.720991 0.355572 O\n0.649480 0.727552 0.855286 O\n0.357061 0.766743 0.643544 O\n0.853710 0.278002 0.148654 O\n0.858432 0.279145 0.650882 O\n0.865856 0.770097 0.140780 O\n0.853473 0.770634 0.646950 O\n0.359879 0.517533 0.158609 O\n0.353238 0.494438 0.639129 O\n0.352151 0.002535 0.161619 O\n0.349484 0.996415 0.669274 O\n0.859627 0.485606 0.144059 O\n0.855008 0.480203 0.645917 O\n0.845876 0.978170 0.139968 O\n0.845133 0.977342 0.643475 O\n0.144874 0.009898 0.364215 O\n0.149337 0.003098 0.860699 O\n0.149174 0.510525 0.357152 O\n0.147529 0.527308 0.859313 O\n0.629991 0.024019 0.344913 O\n0.630799 0.030691 0.847199 O\n0.624808 0.530852 0.362555 O\n0.640916 0.516204 0.857802 O\n0.387395 0.512884 0.898150 O\n0.879216 0.012842 0.388100 O\n0.884025 0.011647 0.894790 O\n0.891373 0.519729 0.388929 O\n0.892660 0.518466 0.896050 O\n0.110825 0.482712 0.103897 O\n0.096564 0.475090 0.616657 O\n0.099568 0.974241 0.108443 O\n0.101196 0.975211 0.612209 O\n0.614551 0.493807 0.109252 O\n0.602542 0.490064 0.609575 O\n0.589718 0.992177 0.081041 O\n0.589394 0.994452 0.582298 O\n0.002289 0.380679 0.285446 O\n0.015635 0.380815 0.801410 O\n0.998884 0.872084 0.290915 O\n0.003160 0.870096 0.793474 O\n0.472191 0.381519 0.297763 O\n0.489553 0.375060 0.759843 O\n0.477425 0.869537 0.293076 O\n0.518730 0.871969 0.780261 O\n0.487458 0.626404 0.719400 O\n0.993850 0.128512 0.217232 O\n0.000891 0.127773 0.730273 O\n0.005896 0.628401 0.215299 O\n0.985659 0.624888 0.715758 O\n0.218397 0.134829 0.016437 O\n0.238378 0.131414 0.537148 O\n0.225927 0.654606 0.054747 O\n0.229856 0.626232 0.523692 O\n0.753598 0.124116 0.038439 O\n0.754103 0.123878 0.539018 O\n0.748250 0.625510 0.037306 O\n0.746380 0.625621 0.545394 O\n0.280950 0.359562 0.499190 O\n0.290889 0.327526 0.024566 O\n0.283489 0.880722 0.473258 O\n0.295214 0.875887 0.988999 O\n0.738198 0.379370 0.464470 O\n0.748675 0.377309 0.966056 O\n0.743886 0.871566 0.464786 O\n0.739328 0.872403 0.965955 O\n",
"nsites": 148,
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"elements": [
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"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.031044309934764,
"density_atomic": 0.07894311207434326,
"volume": 1874.7677423791406,
"volume_molar": 7.628456241158514,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O84",
"formula_reduced": "SrCa7Mn6Cr2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1151.13187198,
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"updated_at": "2021-11-28T01:35:54.329000Z",
"spacegroup": 1
},
{
"id": "mp-1223574",
"created_at": "2022-09-04T14:43:05.691292Z",
"structure_string": "K1 Fe1 Sn3 O8\n1.0\n1.604608 7.424233 0.000000\n-1.604608 7.424233 0.000000\n0.000000 7.418342 7.522758\nK Fe Sn O\n1 1 3 8\ndirect\n0.499088 0.499088 0.998105 K\n0.349422 0.349422 0.814634 Fe\n0.657649 0.657649 0.169730 Sn\n0.159735 0.159735 0.492130 Sn\n0.836150 0.836150 0.520398 Sn\n0.151764 0.151764 0.046531 O\n0.849105 0.849105 0.946213 O\n0.200790 0.200790 0.648886 O\n0.796477 0.796477 0.360369 O\n0.538850 0.538850 0.627062 O\n0.460196 0.460196 0.373113 O\n0.165325 0.165325 0.292050 O\n0.835450 0.835450 0.710779 O\n",
"nsites": 13,
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"elements": [
"K",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-K-O-Sn",
"density": 5.3647736779759665,
"density_atomic": 0.0725296729473674,
"volume": 179.23698634948636,
"volume_molar": 8.303002778421579,
"formula_full": "K1 Fe1 Sn3 O8",
"formula_reduced": "KFeSn3O8",
"formula_anonymous": "ABC3D8",
"energy": -87.49884611,
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"updated_at": "2021-11-28T01:36:04.030000Z",
"spacegroup": 8
},
{
"id": "mp-1174506",
"created_at": "2022-09-04T14:43:05.615597Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.065060 0.000000 0.000000\n1.605471 5.687437 0.000000\n1.764254 1.087852 7.452261\nLi Mn Co O\n7 2 3 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.992399 0.669661 0.334768 Li\n0.007601 0.330339 0.665232 Li\n0.503849 0.837625 0.169696 Li\n0.000000 0.000000 0.000000 Li\n0.496151 0.162375 0.830304 Li\n0.500000 0.000000 0.500000 Li\n0.000433 0.838906 0.664610 Mn\n0.999567 0.161094 0.335390 Mn\n0.502232 0.324132 0.174279 Co\n0.000000 0.500000 0.000000 Co\n0.497768 0.675868 0.825721 Co\n0.218011 0.852561 0.423935 O\n0.763605 0.015854 0.253195 O\n0.752423 0.674140 0.603353 O\n0.239200 0.171191 0.096123 O\n0.745221 0.349917 0.932346 O\n0.233966 0.525862 0.744243 O\n0.781989 0.147439 0.576065 O\n0.247577 0.325860 0.396647 O\n0.236395 0.984146 0.746805 O\n0.766034 0.474138 0.255757 O\n0.254779 0.650083 0.067654 O\n0.760800 0.828809 0.903877 O\n",
"nsites": 24,
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"elements": [
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"O"
],
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"volume": 214.67884500261042,
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"formula_full": "Li7 Mn2 Co3 O12",
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},
{
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