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{
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"results": [
{
"id": "mp-1174921",
"created_at": "2022-09-04T14:46:13.927182Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.153941 0.000000 0.000000\n-1.833226 5.590731 0.000000\n-0.874757 -1.673915 7.394459\nLi Mn Co O\n7 2 3 12\ndirect\n0.495299 0.910466 0.165132 Li\n0.504495 0.253525 0.498686 Li\n0.495782 0.583136 0.837787 Li\n0.497277 0.420700 0.163649 Li\n0.503980 0.744530 0.500520 Li\n0.501883 0.090165 0.840693 Li\n0.000344 0.498769 0.999689 Li\n0.997944 0.001982 0.997876 Mn\n0.999766 0.174629 0.667965 Mn\n0.006494 0.339760 0.325244 Co\n0.998260 0.664985 0.667737 Co\n0.995728 0.823348 0.325499 Co\n0.769191 0.728425 0.090317 O\n0.778797 0.055396 0.427491 O\n0.784205 0.375551 0.738223 O\n0.773806 0.192191 0.084798 O\n0.775901 0.545359 0.426921 O\n0.763813 0.902682 0.759597 O\n0.233002 0.114094 0.233282 O\n0.242221 0.437833 0.588379 O\n0.209106 0.797872 0.905706 O\n0.240568 0.620008 0.264213 O\n0.205530 0.953879 0.583013 O\n0.226608 0.270716 0.907584 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.109185539914939,
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"volume": 213.06614311077405,
"volume_molar": 5.346309604180774,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.04915919,
"energy_per_atom": -6.5853816329166674,
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"spacegroup": 1
},
{
"id": "mp-1236054",
"created_at": "2022-09-04T14:46:28.620111Z",
"structure_string": "Li1 Eu1 Y1 O2\n1.0\n1.717300 0.941463 8.955791\n-1.717300 0.941463 8.955791\n0.000000 -2.032514 8.980530\nLi Eu Y O\n1 1 1 2\ndirect\n0.913680 0.913680 0.892622 Li\n0.029339 0.029339 0.046233 Eu\n0.481061 0.481061 0.478909 Y\n0.194890 0.194890 0.185159 O\n0.766447 0.766447 0.772077 O\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Li",
"Eu",
"Y",
"O"
],
"chemical_system": "Eu-Li-O-Y",
"density": 5.074747684607034,
"density_atomic": 0.05461006239196684,
"volume": 91.55821804619475,
"volume_molar": 11.02752953617914,
"formula_full": "Li1 Eu1 Y1 O2",
"formula_reduced": "LiEuYO2",
"formula_anonymous": "ABCD2",
"energy": -40.66680654000001,
"energy_per_atom": -8.133361308000001,
"energy_above_hull": null,
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"energy_uncorrected": -39.29280654,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.6534041,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.843000Z",
"spacegroup": 8
},
{
"id": "mp-1209723",
"created_at": "2022-09-04T14:46:12.268827Z",
"structure_string": "Np2 Tl4 F12\n1.0\n3.536971 -6.180322 0.000000\n3.536971 6.180322 0.000000\n0.000000 0.000000 7.528135\nNp Tl F\n2 4 12\ndirect\n0.445363 0.554637 0.250000 Np\n0.554637 0.445363 0.750000 Np\n0.844904 0.155096 0.997876 Tl\n0.155096 0.844904 0.002124 Tl\n0.155096 0.844904 0.497876 Tl\n0.844904 0.155096 0.502124 Tl\n0.106785 0.510199 0.250000 F\n0.893215 0.489801 0.750000 F\n0.489801 0.893215 0.250000 F\n0.510199 0.106785 0.750000 F\n0.600474 0.399526 0.042475 F\n0.399526 0.600474 0.957525 F\n0.399526 0.600474 0.542475 F\n0.600474 0.399526 0.457525 F\n0.218137 0.201019 0.250000 F\n0.781863 0.798981 0.750000 F\n0.798981 0.781863 0.250000 F\n0.201019 0.218137 0.750000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Np",
"Tl",
"F"
],
"chemical_system": "F-Np-Tl",
"density": 7.666441361166486,
"density_atomic": 0.054690577472807436,
"volume": 329.1243360695859,
"volume_molar": 11.011294885292175,
"formula_full": "Np2 Tl4 F12",
"formula_reduced": "NpTl2F6",
"formula_anonymous": "AB2C6",
"energy": -113.35390724,
"energy_per_atom": -6.297439291111111,
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"energy_uncorrected": -107.80990724,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 6.0002817,
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"updated_at": "2021-11-28T01:37:29.131000Z",
"spacegroup": 63
},
{
"id": "mp-1218089",
"created_at": "2022-09-04T14:46:12.280612Z",
"structure_string": "Sr2 Pr2 Ga2 Cu2 O10\n1.0\n8.270067 3.873531 0.000000\n-8.270067 3.873531 0.000000\n0.000000 3.698960 3.876062\nSr Pr Ga Cu O\n2 2 2 2 10\ndirect\n0.403074 0.124486 0.490945 Sr\n0.124486 0.403074 0.490945 Sr\n0.574391 0.870717 0.535961 Pr\n0.870717 0.574391 0.535961 Pr\n0.185585 0.185585 0.105709 Ga\n0.819184 0.819184 0.963321 Ga\n0.495592 0.995410 0.009010 Cu\n0.995410 0.495592 0.009010 Cu\n0.422107 0.226164 0.896249 O\n0.600511 0.801860 0.005291 O\n0.226164 0.422107 0.896249 O\n0.801860 0.600511 0.005291 O\n0.867879 0.867879 0.277461 O\n0.129637 0.129637 0.512356 O\n0.753325 0.244793 0.507500 O\n0.236476 0.748808 0.013622 O\n0.244793 0.753325 0.507500 O\n0.748808 0.236476 0.013622 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"Pr",
"Ga",
"Cu",
"O"
],
"chemical_system": "Cu-Ga-O-Pr-Sr",
"density": 5.908289778311652,
"density_atomic": 0.07248292825698618,
"volume": 248.33433793101608,
"volume_molar": 8.308357436455479,
"formula_full": "Sr2 Pr2 Ga2 Cu2 O10",
"formula_reduced": "SrPrGaCuO5",
"formula_anonymous": "ABCDE5",
"energy": -123.49121383,
"energy_per_atom": -6.860622990555556,
"energy_above_hull": null,
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"energy_uncorrected": -116.62121383,
"band_gap": 0.0,
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"total_magnetization": 0.0009978,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.674000Z",
"spacegroup": 8
},
{
"id": "mp-1187660",
"created_at": "2022-09-04T14:46:12.300597Z",
"structure_string": "Yb1 Eu1 Cd2\n1.0\n0.000000 3.874487 3.874487\n3.874487 0.000000 3.874487\n3.874487 3.874487 0.000000\nYb Eu Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Cd\n0.250000 0.250000 0.250000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Eu",
"Cd"
],
"chemical_system": "Cd-Eu-Yb",
"density": 7.848772669299248,
"density_atomic": 0.0343864523133466,
"volume": 116.32488177465923,
"volume_molar": 17.513120298433915,
"formula_full": "Yb1 Eu1 Cd2",
"formula_reduced": "YbEuCd2",
"formula_anonymous": "ABC2",
"energy": -15.13440711,
"energy_per_atom": -3.7836017775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -15.13440711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.1791504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.556000Z",
"spacegroup": 225
},
{
"id": "mp-759336",
"created_at": "2022-09-04T14:46:12.585605Z",
"structure_string": "Li14 Cr14 P12 O48 F6\n1.0\n6.614737 0.000000 0.000000\n-0.033067 13.573372 0.000000\n-0.297723 -6.770907 11.770749\nLi Cr P O F\n14 14 12 48 6\ndirect\n0.257950 0.921809 0.739309 Li\n0.751204 0.739516 0.817587 Li\n0.757897 0.873920 0.494497 Li\n0.257284 0.378487 0.873807 Li\n0.758480 0.181303 0.920562 Li\n0.257088 0.494042 0.619463 Li\n0.442293 0.333394 0.667557 Li\n0.941996 0.666362 0.333951 Li\n0.755302 0.506178 0.379669 Li\n0.244667 0.818091 0.078762 Li\n0.755796 0.619479 0.125150 Li\n0.254919 0.125810 0.506504 Li\n0.251207 0.260701 0.180802 Li\n0.744227 0.079424 0.260845 Li\n0.011262 0.579468 0.875015 Cr\n0.513508 0.578995 0.874682 Cr\n0.512502 0.703595 0.578026 Cr\n0.015109 0.705070 0.580174 Cr\n0.010983 0.874656 0.294593 Cr\n0.508178 0.874820 0.296826 Cr\n0.003487 0.999973 0.999725 Cr\n0.503499 0.999838 0.999347 Cr\n0.011981 0.126190 0.702559 Cr\n0.514404 0.124826 0.706201 Cr\n0.509346 0.293033 0.418418 Cr\n0.007540 0.297997 0.424162 Cr\n0.011037 0.418072 0.125279 Cr\n0.509728 0.425141 0.127014 Cr\n0.765170 0.934541 0.753181 P\n0.258753 0.753501 0.818560 P\n0.266517 0.884828 0.512943 P\n0.767243 0.371835 0.884847 P\n0.763729 0.512431 0.628151 P\n0.259772 0.180924 0.933769 P\n0.745341 0.818326 0.065258 P\n0.260945 0.487095 0.371256 P\n0.261024 0.628442 0.116471 P\n0.759744 0.116430 0.487757 P\n0.744644 0.247085 0.181234 P\n0.237735 0.065425 0.247237 P\n0.780456 0.011827 0.886448 O\n0.275849 0.886601 0.874625 O\n0.735027 0.685260 0.996375 O\n0.245247 0.999397 0.627665 O\n0.574857 0.857603 0.723418 O\n0.069352 0.725714 0.865715 O\n0.960015 0.863723 0.716032 O\n0.454738 0.713725 0.850952 O\n0.239214 0.689454 0.685747 O\n0.750343 0.373276 0.001018 O\n0.460222 0.888264 0.452681 O\n0.962402 0.435527 0.886493 O\n0.285017 0.788983 0.542493 O\n0.572776 0.424445 0.865457 O\n0.071285 0.864928 0.439542 O\n0.234888 0.996333 0.311257 O\n0.783594 0.540994 0.753041 O\n0.740285 0.627997 0.629664 O\n0.258668 0.123481 0.010696 O\n0.780355 0.246209 0.789961 O\n0.455509 0.143750 0.864200 O\n0.958350 0.453266 0.565155 O\n0.069181 0.136623 0.855655 O\n0.071619 0.559833 0.425151 O\n0.570273 0.438253 0.572884 O\n0.557971 0.863149 0.140524 O\n0.460147 0.548538 0.433611 O\n0.944437 0.852163 0.136509 O\n0.279884 0.753193 0.213101 O\n0.748170 0.875826 0.988740 O\n0.240668 0.372295 0.372213 O\n0.269918 0.456043 0.244899 O\n0.745592 0.003204 0.689274 O\n0.571537 0.134637 0.560965 O\n0.070478 0.572802 0.134590 O\n0.774352 0.212667 0.458407 O\n0.458267 0.565557 0.112869 O\n0.959247 0.113976 0.548082 O\n0.236654 0.630807 0.002735 O\n0.741853 0.310802 0.313679 O\n0.943233 0.277859 0.143079 O\n0.437923 0.135338 0.280480 O\n0.557144 0.283349 0.138223 O\n0.051739 0.143210 0.281675 O\n0.735330 0.002077 0.372262 O\n0.251229 0.312969 0.001625 O\n0.730229 0.113828 0.124976 O\n0.225499 0.988462 0.114214 O\n0.298262 0.479059 0.751063 F\n0.798900 0.727102 0.479231 F\n0.797017 0.751216 0.271319 F\n0.294389 0.247829 0.726512 F\n0.291833 0.271952 0.521297 F\n0.784869 0.523467 0.250274 F\n",
"nsites": 94,
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"elements": [
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"Cr",
"P",
"O",
"F"
],
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"density": 3.2662566307515104,
"density_atomic": 0.08894538544573918,
"volume": 1056.8282944520417,
"volume_molar": 6.7706050514265135,
"formula_full": "Li14 Cr14 P12 O48 F6",
"formula_reduced": "Li7Cr7P6(O8F)3",
"formula_anonymous": "A3B6C7D7E24",
"energy": -719.2870486200001,
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"updated_at": "2021-11-28T01:37:23.697000Z",
"spacegroup": 1
},
{
"id": "mp-1017341",
"created_at": "2022-09-04T14:46:12.599852Z",
"structure_string": "Na2 Mg12 B2\n1.0\n4.834369 0.000000 0.000000\n0.000000 6.340634 0.000000\n0.000000 0.000000 10.942765\nNa Mg B\n2 12 2\ndirect\n0.500000 0.000000 0.835604 Na\n0.500000 0.500000 0.335604 Na\n0.500000 0.248638 0.586434 Mg\n0.500000 0.751362 0.586434 Mg\n0.000000 0.231707 0.410795 Mg\n0.000000 0.768293 0.410795 Mg\n0.000000 0.000000 0.664355 Mg\n0.000000 0.000000 0.175105 Mg\n0.500000 0.748638 0.086434 Mg\n0.500000 0.251362 0.086434 Mg\n0.000000 0.731707 0.910795 Mg\n0.000000 0.268293 0.910795 Mg\n0.000000 0.500000 0.164355 Mg\n0.000000 0.500000 0.675105 Mg\n0.500000 0.000000 0.330482 B\n0.500000 0.500000 0.830482 B\n",
"nsites": 16,
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"elements": [
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"Mg",
"B"
],
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"density": 1.7785262057991165,
"density_atomic": 0.047700225093073055,
"volume": 335.4281865291133,
"volume_molar": 12.624973463436602,
"formula_full": "Na2 Mg12 B2",
"formula_reduced": "NaMg6B",
"formula_anonymous": "ABC6",
"energy": -28.57814558,
"energy_per_atom": -1.78613409875,
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"updated_at": "2021-11-28T01:37:27.304000Z",
"spacegroup": 38
},
{
"id": "mp-1221269",
"created_at": "2022-09-04T14:46:12.626695Z",
"structure_string": "Na3 Gd1 Ti2 Nb2 O12\n1.0\n5.465469 0.000000 0.000000\n0.047977 5.587533 0.000000\n0.003723 0.014521 7.797719\nNa Gd Ti Nb O\n3 1 2 2 12\ndirect\n0.492683 0.525433 0.748525 Na\n0.003620 0.018231 0.749817 Na\n0.507300 0.466644 0.250169 Na\n0.992173 0.942303 0.250188 Gd\n0.492095 0.983427 0.006715 Ti\n0.005001 0.478684 0.494353 Ti\n0.495267 0.992409 0.512858 Nb\n0.004388 0.479640 0.987123 Nb\n0.567417 0.985080 0.753277 O\n0.922007 0.490156 0.747019 O\n0.410635 0.025759 0.246692 O\n0.073536 0.526603 0.252998 O\n0.206621 0.802004 0.975800 O\n0.288494 0.298980 0.535928 O\n0.799961 0.213738 0.451179 O\n0.719547 0.733849 0.049654 O\n0.797088 0.211054 0.049359 O\n0.723337 0.731469 0.450901 O\n0.204232 0.799391 0.525504 O\n0.294598 0.295145 0.961941 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.879579421175293,
"density_atomic": 0.08398754337984597,
"volume": 238.13055121218477,
"volume_molar": 7.170278493280827,
"formula_full": "Na3 Gd1 Ti2 Nb2 O12",
"formula_reduced": "Na3GdTi2Nb2O12",
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},
{
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}