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{
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{
"id": "mp-767631",
"created_at": "2022-09-04T14:46:26.379739Z",
"structure_string": "Li6 V2 F12\n1.0\n8.669270 0.000000 0.000000\n0.000000 5.168250 0.000000\n0.000000 1.896646 4.974695\nLi V F\n6 2 12\ndirect\n0.163014 0.418783 0.010955 Li\n0.337756 0.902971 0.105808 Li\n0.660372 0.798390 0.452975 Li\n0.160372 0.201610 0.547025 Li\n0.663014 0.581217 0.989045 Li\n0.837756 0.097029 0.894192 Li\n0.998660 0.747620 0.482130 V\n0.498660 0.252380 0.517870 V\n0.829148 0.749437 0.227356 F\n0.502254 0.652942 0.276069 F\n0.162129 0.643634 0.279117 F\n0.648906 0.205464 0.262827 F\n0.025832 0.142426 0.267906 F\n0.334073 0.176278 0.296206 F\n0.662129 0.356366 0.720883 F\n0.002254 0.347058 0.723931 F\n0.329148 0.250563 0.772644 F\n0.834073 0.823722 0.703794 F\n0.525832 0.857574 0.732094 F\n0.148906 0.794536 0.737173 F\n",
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{
"id": "mp-555284",
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"structure_string": "Ba4 Nd2 Al2 O10\n1.0\n6.219641 0.000000 0.000000\n0.000000 7.434235 0.000000\n0.000000 3.550671 6.743155\nBa Nd Al O\n4 2 2 10\ndirect\n0.240186 0.864081 0.396000 Ba\n0.244229 0.307753 0.856466 Ba\n0.740186 0.135919 0.604000 Ba\n0.744229 0.692247 0.143534 Ba\n0.238797 0.401896 0.336048 Nd\n0.738797 0.598104 0.663952 Nd\n0.727021 0.168319 0.163515 Al\n0.227021 0.831681 0.836485 Al\n0.501999 0.499443 0.488213 O\n0.260321 0.093165 0.655705 O\n0.424416 0.694905 0.774725 O\n0.752126 0.224627 0.909642 O\n0.760321 0.906835 0.344295 O\n0.962904 0.764852 0.792926 O\n0.001999 0.500557 0.511787 O\n0.462904 0.235148 0.207074 O\n0.252126 0.775373 0.090358 O\n0.924416 0.305095 0.225275 O\n",
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],
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"formula_full": "Ba4 Nd2 Al2 O10",
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"formula_anonymous": "ABC2D5",
"energy": -134.43694442,
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"updated_at": "2021-11-28T01:37:42.344000Z",
"spacegroup": 4
},
{
"id": "mp-1227821",
"created_at": "2022-09-04T14:46:27.408020Z",
"structure_string": "La4 Te2 Mo12 O70\n1.0\n13.724387 0.000000 0.000000\n0.000000 10.429897 0.000000\n0.000000 2.185081 10.248976\nLa Te Mo O\n4 2 12 70\ndirect\n0.813015 0.710417 0.687877 La\n0.688393 0.219566 0.177740 La\n0.188393 0.780434 0.822260 La\n0.313015 0.289583 0.312123 La\n0.995564 0.248449 0.753394 Te\n0.495564 0.751551 0.246606 Te\n0.001122 0.473382 0.934602 Mo\n0.501515 0.975941 0.424059 Mo\n0.001515 0.024059 0.575941 Mo\n0.501122 0.526618 0.065398 Mo\n0.970646 0.936441 0.897635 Mo\n0.529919 0.441638 0.386510 Mo\n0.029919 0.558362 0.613490 Mo\n0.470646 0.063559 0.102365 Mo\n0.970820 0.160133 0.079943 Mo\n0.530875 0.665217 0.568253 Mo\n0.030875 0.334783 0.431747 Mo\n0.470820 0.839867 0.920057 Mo\n0.883448 0.825877 0.856999 O\n0.618539 0.334848 0.341573 O\n0.118539 0.665152 0.658427 O\n0.383448 0.174123 0.143001 O\n0.731970 0.069974 0.660197 O\n0.768497 0.565864 0.175602 O\n0.268497 0.434136 0.824398 O\n0.231970 0.930026 0.339803 O\n0.904616 0.520144 0.025031 O\n0.597999 0.026376 0.509450 O\n0.097999 0.973624 0.490550 O\n0.404616 0.479856 0.974969 O\n0.911990 0.303119 0.885458 O\n0.581753 0.804947 0.372506 O\n0.081753 0.195053 0.627494 O\n0.411990 0.696881 0.114542 O\n0.863323 0.205028 0.158606 O\n0.639793 0.708452 0.645659 O\n0.139793 0.291548 0.354341 O\n0.363323 0.794972 0.841394 O\n0.042162 0.068129 0.198403 O\n0.460458 0.573233 0.688063 O\n0.960458 0.426767 0.311937 O\n0.542162 0.931871 0.801597 O\n0.941554 0.565588 0.768865 O\n0.561733 0.066928 0.253777 O\n0.061733 0.933072 0.746223 O\n0.441554 0.434412 0.231135 O\n0.919053 0.093800 0.737724 O\n0.576304 0.601555 0.223969 O\n0.076304 0.398445 0.776031 O\n0.419053 0.906200 0.262276 O\n0.763072 0.474510 0.689727 O\n0.735105 0.996794 0.100148 O\n0.235105 0.003206 0.899852 O\n0.263072 0.525490 0.310273 O\n0.768232 0.571780 0.934914 O\n0.738886 0.095968 0.420979 O\n0.238886 0.904032 0.579021 O\n0.268232 0.428220 0.065086 O\n0.793383 0.818548 0.360473 O\n0.752922 0.385361 0.883984 O\n0.252922 0.614639 0.116016 O\n0.293383 0.181452 0.639527 O\n0.900535 0.014393 0.019303 O\n0.597570 0.519278 0.505946 O\n0.097570 0.480722 0.494054 O\n0.400535 0.985607 0.980697 O\n0.046626 0.321983 0.055737 O\n0.455373 0.826951 0.548708 O\n0.955373 0.173049 0.451292 O\n0.546626 0.678017 0.944263 O\n0.063832 0.842222 0.989835 O\n0.437564 0.343839 0.475815 O\n0.937564 0.656161 0.524185 O\n0.563832 0.157778 0.010165 O\n0.942735 0.372393 0.602546 O\n0.550875 0.872471 0.091960 O\n0.050875 0.127529 0.908040 O\n0.442735 0.627607 0.397454 O\n0.097396 0.587004 0.936828 O\n0.405497 0.090945 0.422292 O\n0.905497 0.909055 0.577708 O\n0.597396 0.412996 0.063172 O\n0.748759 0.641301 0.073076 O\n0.753335 0.152183 0.562433 O\n0.253335 0.847817 0.437567 O\n0.248759 0.358699 0.926924 O\n0.851243 0.793411 0.279140 O\n0.351243 0.206589 0.720860 O\n",
"nsites": 88,
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"elements": [
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"O"
],
"chemical_system": "La-Mo-O-Te",
"density": 3.4884838610871296,
"density_atomic": 0.0599831433346102,
"volume": 1467.0788342834994,
"volume_molar": 10.039721870536304,
"formula_full": "La4 Te2 Mo12 O70",
"formula_reduced": "La2TeMo6O35",
"formula_anonymous": "AB2C6D35",
"energy": -598.0280556299999,
"energy_per_atom": -6.795773359431817,
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"spacegroup": 4
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{
"id": "mp-1335238",
"created_at": "2022-09-04T14:46:27.205876Z",
"structure_string": "Y16 Cu6 Sn6 S42\n1.0\n19.047048 0.000000 0.000000\n0.000000 9.648236 0.000000\n0.000000 4.728484 8.478178\nY Cu Sn S\n16 6 6 42\ndirect\n0.288222 0.790754 0.363508 Y\n0.622787 0.783612 0.373848 Y\n0.956475 0.788282 0.364856 Y\n0.122880 0.626593 0.150546 Y\n0.457984 0.639960 0.142415 Y\n0.789166 0.635295 0.147524 Y\n0.289166 0.364705 0.852476 Y\n0.622880 0.373407 0.849454 Y\n0.957984 0.360040 0.857585 Y\n0.122787 0.216388 0.626152 Y\n0.456475 0.211718 0.635144 Y\n0.788222 0.209246 0.636492 Y\n0.457767 0.154110 0.211938 Y\n0.793987 0.150175 0.211823 Y\n0.293987 0.849825 0.788177 Y\n0.957767 0.845890 0.788062 Y\n0.338509 0.998869 0.994842 Cu\n0.661849 0.993947 0.988237 Cu\n0.995765 0.999055 0.000386 Cu\n0.161849 0.006053 0.011763 Cu\n0.495765 0.000945 0.999614 Cu\n0.838509 0.001131 0.005158 Cu\n0.100957 0.670693 0.665341 Sn\n0.440167 0.665915 0.664640 Sn\n0.766205 0.675079 0.674106 Sn\n0.266205 0.324921 0.325894 Sn\n0.600957 0.329307 0.334659 Sn\n0.940167 0.334085 0.335360 Sn\n0.065121 0.325419 0.327695 S\n0.394598 0.336452 0.331352 S\n0.728320 0.332110 0.333481 S\n0.228320 0.667890 0.666519 S\n0.565121 0.674581 0.672305 S\n0.894598 0.663548 0.668648 S\n0.040461 0.516436 0.567242 S\n0.373613 0.518826 0.565994 S\n0.709016 0.516353 0.571179 S\n0.213387 0.073673 0.500094 S\n0.540473 0.081466 0.476020 S\n0.876549 0.084060 0.480487 S\n0.217497 0.460124 0.064048 S\n0.543687 0.435016 0.080167 S\n0.878530 0.433606 0.085377 S\n0.043687 0.564984 0.919833 S\n0.378530 0.566394 0.914623 S\n0.717497 0.539876 0.935952 S\n0.040473 0.918534 0.523980 S\n0.376549 0.915940 0.519513 S\n0.713387 0.926327 0.499906 S\n0.209016 0.483647 0.428821 S\n0.540461 0.483564 0.432758 S\n0.873613 0.481174 0.434006 S\n0.153885 0.262868 0.873862 S\n0.485827 0.264238 0.884034 S\n0.820122 0.260600 0.880953 S\n0.318305 0.152704 0.738979 S\n0.650918 0.157401 0.738762 S\n0.985623 0.146230 0.739933 S\n0.320122 0.739400 0.119047 S\n0.653885 0.737132 0.126138 S\n0.985827 0.735762 0.115966 S\n0.150918 0.842599 0.261238 S\n0.485623 0.853770 0.260067 S\n0.818305 0.847296 0.261021 S\n0.154374 0.892596 0.859339 S\n0.472094 0.895041 0.849919 S\n0.820462 0.887752 0.854989 S\n0.320462 0.112248 0.145011 S\n0.654374 0.107404 0.140661 S\n0.972094 0.104959 0.150081 S\n",
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"volume": 1558.0382827834558,
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"formula_full": "Y16 Cu6 Sn6 S42",
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{
"id": "mp-505309",
"created_at": "2022-09-04T14:46:27.245364Z",
"structure_string": "Si16 P16 Pt8\n1.0\n9.614174 0.000000 0.000000\n0.000000 6.066865 0.000000\n0.000000 2.723051 11.811106\nSi P Pt\n16 16 8\ndirect\n0.557673 0.960543 0.178331 Si\n0.057673 0.039457 0.821669 Si\n0.209517 0.550183 0.829751 Si\n0.709517 0.449817 0.170249 Si\n0.685382 0.748983 0.437305 Si\n0.185382 0.251017 0.562695 Si\n0.913954 0.745261 0.915945 Si\n0.413954 0.254739 0.084055 Si\n0.432684 0.758438 0.574511 Si\n0.932684 0.241562 0.425489 Si\n0.362877 0.033881 0.667812 Si\n0.862877 0.966119 0.332188 Si\n0.235017 0.558007 0.638803 Si\n0.735017 0.441993 0.361197 Si\n0.574309 0.452888 0.836660 Si\n0.074309 0.547112 0.163340 Si\n0.709892 0.928528 0.860867 P\n0.209892 0.071472 0.139133 P\n0.249765 0.765568 0.068873 P\n0.749765 0.234432 0.931127 P\n0.563760 0.238610 0.609772 P\n0.063760 0.761390 0.390228 P\n0.400571 0.548915 0.324665 P\n0.900571 0.451085 0.675335 P\n0.727692 0.954167 0.670944 P\n0.227692 0.045833 0.329056 P\n0.036428 0.748436 0.580807 P\n0.536428 0.251564 0.419193 P\n0.370602 0.271376 0.896649 P\n0.870602 0.728624 0.103351 P\n0.021844 0.265550 0.073112 P\n0.521844 0.734450 0.926888 P\n0.959921 0.093236 0.626956 Pt\n0.459921 0.906764 0.373044 Pt\n0.655206 0.586750 0.643444 Pt\n0.155206 0.413250 0.356556 Pt\n0.297516 0.909847 0.863481 Pt\n0.797516 0.090153 0.136519 Pt\n0.480109 0.609100 0.128147 Pt\n0.980109 0.390900 0.871853 Pt\n",
"nsites": 40,
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"formula_full": "Si16 P16 Pt8",
"formula_reduced": "Si2P2Pt",
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"energy": -234.37398223,
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{
"id": "mp-759784",
"created_at": "2022-09-04T14:46:27.566448Z",
"structure_string": "Li4 Bi4 P4 O18\n1.0\n9.310701 0.000000 0.000000\n0.000000 5.694854 0.000000\n0.000000 0.416816 7.885405\nLi Bi P O\n4 4 4 18\ndirect\n0.580008 0.603369 0.819294 Li\n0.080008 0.396631 0.180706 Li\n0.619835 0.528426 0.394595 Li\n0.119835 0.471574 0.605405 Li\n0.209532 0.971644 0.878595 Bi\n0.709532 0.028356 0.121405 Bi\n0.280767 0.891387 0.424359 Bi\n0.780767 0.108613 0.575641 Bi\n0.449269 0.183343 0.659472 P\n0.870245 0.476808 0.858409 P\n0.370245 0.523192 0.141591 P\n0.949269 0.816657 0.340528 P\n0.921973 0.404546 0.676386 O\n0.779737 0.705094 0.843037 O\n0.764810 0.264866 0.910442 O\n0.498910 0.516348 0.025717 O\n0.442776 0.068182 0.844514 O\n0.942776 0.931818 0.155486 O\n0.998910 0.483652 0.974283 O\n0.264810 0.735134 0.089558 O\n0.279737 0.294906 0.156963 O\n0.421973 0.595454 0.323614 O\n0.791177 0.755482 0.390024 O\n0.730576 0.260230 0.324243 O\n0.059631 0.614981 0.360925 O\n0.000750 0.013012 0.461365 O\n0.500750 0.986988 0.538635 O\n0.559631 0.385019 0.639075 O\n0.230576 0.739770 0.675757 O\n0.291177 0.244518 0.609976 O\n",
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"formula_full": "Li4 Bi4 P4 O18",
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},
{
"id": "mp-752834",
"created_at": "2022-09-04T14:46:27.834992Z",
"structure_string": "Li2 Cr2 C4 O12\n1.0\n-2.043845 0.000289 4.589463\n4.386741 -0.000115 4.925314\n-0.000486 7.832433 0.000241\nLi Cr C O\n2 2 4 12\ndirect\n0.736158 0.617049 0.052383 Li\n0.764263 0.882777 0.552379 Li\n0.505957 0.490201 0.503917 Cr\n0.994003 0.009896 0.003881 Cr\n0.737896 0.136320 0.265083 C\n0.761869 0.363669 0.765125 C\n0.216785 0.646056 0.244789 C\n0.283344 0.853958 0.744814 C\n0.610072 0.103601 0.131544 O\n0.889798 0.396357 0.631565 O\n0.612231 0.180033 0.414150 O\n0.887522 0.319983 0.914162 O\n0.493489 0.387352 0.743027 O\n0.006343 0.112672 0.243007 O\n0.099159 0.622083 0.386752 O\n0.400917 0.878077 0.886771 O\n0.069847 0.704059 0.104343 O\n0.430191 0.796007 0.604339 O\n0.005393 0.898004 0.752885 O\n0.494764 0.601847 0.252802 O\n",
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}