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{
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"results": [
{
"id": "mp-1177013",
"created_at": "2022-09-04T14:48:18.167104Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n9.830624 0.000000 0.000000\n0.481708 9.827291 0.000000\n0.543347 0.864856 9.811988\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.238936 0.509194 0.984450 Li\n0.386725 0.256753 0.009562 Li\n0.460477 0.570010 0.785460 Li\n0.174693 0.733220 0.774221 Li\n0.617254 0.979280 0.749266 Li\n0.821893 0.744137 0.624361 Li\n0.755664 0.012540 0.495529 Li\n0.538962 0.220655 0.436006 Li\n0.976986 0.922655 0.300547 Li\n0.823915 0.228405 0.263046 Li\n0.179160 0.379429 0.245810 Li\n0.014611 0.695258 0.076195 Li\n0.781697 0.262812 0.969794 Mn\n0.722480 0.745466 0.021186 Mn\n0.999413 0.243280 0.750097 V\n0.218055 0.029020 0.747736 V\n0.002433 0.462794 0.532610 V\n0.500935 0.534146 0.469682 V\n0.281651 0.967783 0.250821 V\n0.507338 0.749601 0.251510 V\n0.400296 0.822819 0.951382 P\n0.907945 0.942269 0.824995 P\n0.927443 0.547066 0.840260 P\n0.301330 0.343368 0.682921 P\n0.699626 0.316129 0.656653 P\n0.429853 0.838810 0.555509 P\n0.071791 0.153304 0.446512 P\n0.807174 0.681965 0.351762 P\n0.198823 0.652629 0.316472 P\n0.572039 0.444052 0.168178 P\n0.591537 0.059902 0.180334 P\n0.094398 0.173889 0.051404 P\n0.882427 0.871348 0.967948 O\n0.553316 0.828605 0.911766 O\n0.789269 0.604450 0.888794 O\n0.328351 0.957478 0.895901 O\n0.336382 0.695599 0.905655 O\n0.924453 0.384434 0.873593 O\n0.052486 0.596494 0.906047 O\n0.123360 0.162373 0.892511 O\n0.878452 0.101506 0.829675 O\n0.668980 0.308005 0.813402 O\n0.061133 0.906464 0.783480 O\n0.346585 0.406943 0.808410 O\n0.812425 0.903050 0.717794 O\n0.943574 0.583688 0.681950 O\n0.330847 0.186740 0.688680 O\n0.140218 0.375951 0.674101 O\n0.292567 0.880565 0.625797 O\n0.552661 0.912835 0.590738 O\n0.860644 0.323138 0.620672 O\n0.634212 0.454322 0.600468 O\n0.447351 0.679299 0.593038 O\n0.653310 0.191510 0.592672 O\n0.078613 0.122618 0.605360 O\n0.366379 0.403120 0.546244 O\n0.846042 0.804037 0.426378 O\n0.139589 0.593219 0.453257 O\n0.861178 0.543155 0.414988 O\n0.417983 0.867228 0.392359 O\n0.642901 0.674697 0.378879 O\n0.942500 0.095590 0.396857 O\n0.071052 0.312187 0.409114 O\n0.204952 0.089109 0.385084 O\n0.362189 0.630418 0.327438 O\n0.158913 0.808371 0.295871 O\n0.549317 0.408638 0.326747 O\n0.653327 0.111697 0.304408 O\n0.846029 0.700899 0.199227 O\n0.618521 0.897755 0.188501 O\n0.160136 0.579926 0.193861 O\n0.433407 0.089739 0.177606 O\n0.574826 0.608272 0.139087 O\n0.376166 0.825342 0.114572 O\n0.713575 0.382837 0.129007 O\n0.939355 0.203020 0.088648 O\n0.453540 0.403067 0.091661 O\n0.131150 0.034157 0.126944 O\n0.184601 0.288299 0.085001 O\n0.655226 0.117974 0.042740 O\n",
"nsites": 80,
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"elements": [
"Li",
"Mn",
"V",
"P",
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.870229285612208,
"density_atomic": 0.08439526412195346,
"volume": 947.9204885762051,
"volume_molar": 7.135638264367349,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -610.18315317,
"energy_per_atom": -7.627289414624999,
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"band_gap": 0.4025999999999998,
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"updated_at": "2021-11-28T01:39:08.313000Z",
"spacegroup": 1
},
{
"id": "mp-755176",
"created_at": "2022-09-04T14:48:18.191319Z",
"structure_string": "Ni4 Te4 O16\n1.0\n-1.731863 4.333864 2.646618\n0.001570 -3.226036 5.285017\n8.519783 2.549784 5.179401\nNi Te O\n4 4 16\ndirect\n0.250446 0.874864 0.749949 Ni\n0.749561 0.625154 0.250052 Ni\n0.249989 0.374917 0.749846 Ni\n0.749933 0.125051 0.250197 Ni\n0.249947 0.375026 0.249961 Te\n0.249921 0.875044 0.249969 Te\n0.750078 0.124978 0.750031 Te\n0.750111 0.624958 0.750023 Te\n0.407027 0.577562 0.844792 O\n0.407041 0.077661 0.844789 O\n0.906961 0.327713 0.344878 O\n0.906975 0.827613 0.344877 O\n0.093046 0.172291 0.655118 O\n0.093030 0.672385 0.655124 O\n0.592979 0.922440 0.155204 O\n0.592964 0.422337 0.155212 O\n0.354313 0.068959 0.362119 O\n0.354360 0.568982 0.362086 O\n0.854419 0.818949 0.862077 O\n0.854427 0.318946 0.862081 O\n0.145579 0.681056 0.137918 O\n0.145570 0.181053 0.137913 O\n0.645683 0.431039 0.637876 O\n0.645638 0.931024 0.637908 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Ni-O-Te",
"density": 5.193029049137061,
"density_atomic": 0.07496830149421195,
"volume": 320.13530414388487,
"volume_molar": 8.032916099166192,
"formula_full": "Ni4 Te4 O16",
"formula_reduced": "NiTeO4",
"formula_anonymous": "ABC4",
"energy": -146.35874651,
"energy_per_atom": -6.098281104583333,
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"energy_uncorrected": -125.20274651,
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"total_magnetization": 4e-06,
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"updated_at": "2021-11-28T01:39:01.483000Z",
"spacegroup": 10
},
{
"id": "mp-760051",
"created_at": "2022-09-04T14:48:18.201241Z",
"structure_string": "Mn12 O4 F24\n1.0\n-4.832111 -0.016264 -0.030848\n-0.032598 -10.233577 -0.130009\n-2.132705 -4.935516 10.315172\nMn O F\n12 4 24\ndirect\n0.983164 0.012229 0.981370 Mn\n0.963791 0.161012 0.208797 Mn\n0.832641 0.815711 0.351029 Mn\n0.512855 0.510205 0.973428 Mn\n0.579703 0.872930 0.786230 Mn\n0.673911 0.687917 0.643339 Mn\n0.680969 0.467664 0.518471 Mn\n0.277729 0.984005 0.498023 Mn\n0.371477 0.669314 0.190072 Mn\n0.113910 0.368870 0.797981 Mn\n0.151276 0.186658 0.653009 Mn\n0.317189 0.322793 0.333968 Mn\n0.588241 0.676090 0.492796 O\n0.475542 0.852990 0.641648 O\n0.345396 0.342177 0.657971 O\n0.133059 0.153264 0.347877 O\n0.866718 0.200995 0.790049 F\n0.896054 0.513577 0.655663 F\n0.948177 0.027643 0.642843 F\n0.743444 0.902650 0.911916 F\n0.845261 0.404840 0.919308 F\n0.988997 0.331090 0.492619 F\n0.823181 0.705255 0.780290 F\n0.673444 0.291140 0.236122 F\n0.776630 0.118608 0.094680 F\n0.622891 0.976651 0.361239 F\n0.645909 0.603695 0.091534 F\n0.517949 0.473437 0.360968 F\n0.621455 0.793933 0.212872 F\n0.251922 0.197422 0.923358 F\n0.385930 0.521592 0.792187 F\n0.326440 0.026945 0.786473 F\n0.324851 0.702378 0.913370 F\n0.439059 0.172169 0.509232 F\n0.238451 0.331566 0.091516 F\n0.148514 0.505397 0.213888 F\n0.075722 0.664618 0.340791 F\n0.028069 0.825497 0.500338 F\n0.181125 0.834376 0.077239 F\n0.111412 0.967850 0.234383 F\n",
"nsites": 40,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8107713244009482,
"density_atomic": 0.07784495764285382,
"volume": 513.8418879167058,
"volume_molar": 7.736070443546364,
"formula_full": "Mn12 O4 F24",
"formula_reduced": "Mn3OF6",
"formula_anonymous": "AB3C6",
"energy": -281.06503709000003,
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"updated_at": "2021-11-28T01:38:49.655000Z",
"spacegroup": 1
},
{
"id": "mp-1723",
"created_at": "2022-09-04T14:48:18.202676Z",
"structure_string": "U1 Al3\n1.0\n4.259557 0.000000 0.000000\n0.000000 4.259557 0.000000\n0.000000 0.000000 4.259557\nU Al\n1 3\ndirect\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n",
"nsites": 4,
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"elements": [
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"Al"
],
"chemical_system": "Al-U",
"density": 6.853468701550174,
"density_atomic": 0.05175671319522718,
"volume": 77.28466034757528,
"volume_molar": 11.635477580047223,
"formula_full": "U1 Al3",
"formula_reduced": "UAl3",
"formula_anonymous": "AB3",
"energy": -23.03375706,
"energy_per_atom": -5.758439265,
"energy_above_hull": null,
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"energy_uncorrected": -23.03375706,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:08.895000Z",
"spacegroup": 221
},
{
"id": "mp-23021",
"created_at": "2022-09-04T14:48:18.209477Z",
"structure_string": "K2 Re1 Br6\n1.0\n0.000000 5.343064 5.343064\n5.343064 0.000000 5.343064\n5.343064 5.343064 0.000000\nK Re Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.237380 0.762620 0.237380 Br\n0.237380 0.762620 0.762620 Br\n0.762620 0.762620 0.237380 Br\n0.762620 0.237380 0.237380 Br\n0.237380 0.237380 0.762620 Br\n0.762620 0.237380 0.762620 Br\n",
"nsites": 9,
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"elements": [
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"Re",
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],
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"density": 4.048743483446642,
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"volume": 305.0711396425261,
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"formula_full": "K2 Re1 Br6",
"formula_reduced": "K2ReBr6",
"formula_anonymous": "AB2C6",
"energy": -36.5554531,
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"updated_at": "2021-11-28T01:38:54.965000Z",
"spacegroup": 225
},
{
"id": "mp-935922",
"created_at": "2022-09-04T14:48:18.210877Z",
"structure_string": "Ni5 P4 O16\n1.0\n7.918667 0.000000 0.000000\n-2.898883 7.522304 0.000000\n-0.881867 -0.499697 4.879719\nNi P O\n5 4 16\ndirect\n0.238220 0.901444 0.762197 Ni\n0.317993 0.351954 0.587726 Ni\n0.682007 0.648046 0.412274 Ni\n0.000000 0.000000 0.000000 Ni\n0.761780 0.098556 0.237803 Ni\n0.430350 0.148869 0.211919 P\n0.026642 0.618478 0.294699 P\n0.973358 0.381522 0.705301 P\n0.569650 0.851131 0.788081 P\n0.381215 0.257050 0.375014 O\n0.129495 0.222645 0.674479 O\n0.425256 0.647890 0.812736 O\n0.445844 0.093016 0.755871 O\n0.039052 0.695854 0.783584 O\n0.960948 0.304146 0.216416 O\n0.266412 0.084142 0.030426 O\n0.870505 0.777355 0.325521 O\n0.574744 0.352110 0.187264 O\n0.906397 0.255984 0.832324 O\n0.093603 0.744016 0.167676 O\n0.824154 0.353433 0.509491 O\n0.554156 0.906984 0.244129 O\n0.618785 0.742950 0.624986 O\n0.175846 0.646567 0.490509 O\n0.733588 0.915858 0.969574 O\n",
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"formula_full": "Ni5 P4 O16",
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"energy": -119.35143316,
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"spacegroup": 2
},
{
"id": "mp-675496",
"created_at": "2022-09-04T14:48:18.231371Z",
"structure_string": "Fe4 Sn2 S8\n1.0\n-3.475738 3.549118 4.932394\n3.475738 -3.549118 4.932394\n3.475738 3.549118 -4.932394\nFe Sn S\n4 2 8\ndirect\n0.617472 0.867472 0.750000 Fe\n0.382528 0.132528 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.236616 0.758155 0.021539 S\n0.236616 0.215077 0.478461 S\n0.763786 0.238521 0.525264 S\n0.786743 0.761479 0.025264 S\n0.763384 0.784923 0.521539 S\n0.763384 0.241845 0.978461 S\n0.213257 0.238521 0.974736 S\n0.236214 0.761479 0.474736 S\n",
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"elements": [
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],
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"volume": 243.38018843990454,
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"formula_full": "Fe4 Sn2 S8",
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"formula_anonymous": "AB2C4",
"energy": -82.82602812,
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{
"id": "mp-1209636",
"created_at": "2022-09-04T14:48:18.206551Z",
"structure_string": "Rb4 Dy4 S8 O36\n1.0\n0.000000 8.609102 0.000000\n9.251710 0.000000 -5.351699\n-8.866809 0.000000 -5.035809\nRb Dy S O\n4 4 8 36\ndirect\n0.335078 0.679811 0.959857 Rb\n0.664922 0.320189 0.040143 Rb\n0.835078 0.820189 0.540143 Rb\n0.164922 0.179811 0.459857 Rb\n0.371154 0.970174 0.718633 Dy\n0.628846 0.029826 0.281367 Dy\n0.871154 0.529826 0.781367 Dy\n0.128846 0.470174 0.218633 Dy\n0.131847 0.314427 0.875593 S\n0.868153 0.685573 0.124407 S\n0.631847 0.185573 0.624407 S\n0.368153 0.814427 0.375593 S\n0.196339 0.611698 0.598477 S\n0.803661 0.388302 0.401523 S\n0.696339 0.888302 0.901523 S\n0.303661 0.111698 0.098477 S\n0.792680 0.021259 0.974439 O\n0.207320 0.978741 0.025561 O\n0.292680 0.478741 0.525561 O\n0.707320 0.521259 0.474439 O\n0.203023 0.174244 0.763594 O\n0.796977 0.825756 0.236406 O\n0.703023 0.325756 0.736406 O\n0.296977 0.674244 0.263594 O\n0.297958 0.743402 0.682046 O\n0.702042 0.256598 0.317954 O\n0.797958 0.756598 0.817954 O\n0.202042 0.243402 0.182046 O\n0.395265 0.124239 0.981730 O\n0.604735 0.875761 0.018270 O\n0.895265 0.375761 0.518270 O\n0.104735 0.624239 0.481730 O\n0.119608 0.939096 0.779211 O\n0.880392 0.060904 0.220789 O\n0.619608 0.560904 0.720789 O\n0.380392 0.439096 0.279211 O\n0.252049 0.416656 0.984415 O\n0.747951 0.583344 0.015585 O\n0.752049 0.083344 0.515585 O\n0.247951 0.916656 0.484415 O\n0.012815 0.300718 0.973545 O\n0.987185 0.699282 0.026455 O\n0.512815 0.199282 0.526455 O\n0.487185 0.800718 0.473545 O\n0.061423 0.378569 0.788977 O\n0.938577 0.621431 0.211023 O\n0.561423 0.121431 0.711023 O\n0.438577 0.878569 0.288977 O\n0.593408 0.891100 0.786507 O\n0.406592 0.108900 0.213493 O\n0.093408 0.608900 0.713493 O\n0.906592 0.391100 0.286507 O\n",
"nsites": 52,
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"elements": [
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],
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"volume": 809.6200744946625,
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"formula_full": "Rb4 Dy4 S8 O36",
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},
{
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{
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"structure_string": "Cs4 U2 Si12 O30\n1.0\n3.702815 -8.296648 0.000000\n3.702815 8.296648 0.000000\n0.000000 0.000000 13.704096\nCs U Si O\n4 2 12 30\ndirect\n0.111200 0.888800 0.173185 Cs\n0.888800 0.111200 0.673185 Cs\n0.222140 0.777860 0.868060 Cs\n0.777860 0.222140 0.368060 Cs\n0.368811 0.631189 0.518231 U\n0.631189 0.368811 0.018231 U\n0.356746 0.643254 0.249528 Si\n0.643254 0.356746 0.749528 Si\n0.389637 0.019861 0.593340 Si\n0.980139 0.610363 0.593340 Si\n0.610363 0.980139 0.093340 Si\n0.019861 0.389637 0.093340 Si\n0.825821 0.740896 0.443063 Si\n0.259104 0.174179 0.443063 Si\n0.174179 0.259104 0.943063 Si\n0.740896 0.825821 0.943063 Si\n0.546805 0.453195 0.272228 Si\n0.453195 0.546805 0.772228 Si\n0.329714 0.670286 0.361945 O\n0.670286 0.329714 0.861945 O\n0.497290 0.858560 0.194359 O\n0.141440 0.502710 0.194359 O\n0.502710 0.141440 0.694359 O\n0.858560 0.497290 0.694359 O\n0.453911 0.546089 0.234302 O\n0.546089 0.453911 0.734302 O\n0.490537 0.941897 0.546858 O\n0.058103 0.509463 0.546858 O\n0.509463 0.058103 0.046858 O\n0.941897 0.490537 0.046858 O\n0.390256 0.157340 0.516223 O\n0.842660 0.609744 0.516223 O\n0.609744 0.842660 0.016223 O\n0.157340 0.390256 0.016223 O\n0.161097 0.838903 0.629648 O\n0.838903 0.161097 0.129648 O\n0.683773 0.772256 0.487296 O\n0.227744 0.316227 0.487296 O\n0.316227 0.227744 0.987296 O\n0.772256 0.683773 0.987296 O\n0.049388 0.950612 0.417451 O\n0.950612 0.049388 0.917451 O\n0.745033 0.619997 0.338523 O\n0.380003 0.254967 0.338523 O\n0.254967 0.380003 0.838523 O\n0.619997 0.745033 0.838523 O\n0.607547 0.392453 0.180878 O\n0.392453 0.607547 0.680878 O\n",
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}