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{
"id": "mp-763609",
"created_at": "2022-09-04T14:48:13.134991Z",
"structure_string": "Li4 Mn5 O10\n1.0\n-5.193793 0.000000 0.000000\n0.316906 5.226606 0.000000\n-0.098683 -2.485405 -7.590353\nLi Mn O\n4 5 10\ndirect\n0.564975 0.874207 0.202960 Li\n0.426839 0.309705 0.208546 Li\n0.417821 0.474736 0.589200 Li\n0.425236 0.076688 0.800564 Li\n0.999719 0.005340 0.005299 Mn\n0.009926 0.591462 0.198937 Mn\n0.973911 0.801944 0.595118 Mn\n0.984050 0.199579 0.398628 Mn\n0.980549 0.408930 0.801088 Mn\n0.818153 0.664098 0.010279 O\n0.208348 0.978234 0.210407 O\n0.806932 0.854084 0.390239 O\n0.210677 0.329861 0.015060 O\n0.770016 0.228224 0.217251 O\n0.197894 0.511452 0.386616 O\n0.782932 0.452491 0.575056 O\n0.191024 0.728930 0.769366 O\n0.178960 0.159570 0.606459 O\n0.792760 0.083822 0.818912 O\n",
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{
"id": "mp-18341",
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"structure_string": "Er4 Pt4 F28\n1.0\n5.515580 0.000000 0.000000\n0.000000 8.818522 0.000000\n0.000000 5.494546 10.588475\nEr Pt F\n4 4 28\ndirect\n0.761204 0.814443 0.764247 Er\n0.261204 0.185557 0.735753 Er\n0.238796 0.185557 0.235753 Er\n0.738796 0.814443 0.264247 Er\n0.759456 0.272178 0.956928 Pt\n0.259456 0.727822 0.543072 Pt\n0.240544 0.727822 0.043072 Pt\n0.740544 0.272178 0.456928 Pt\n0.436623 0.702675 0.915039 F\n0.936623 0.297325 0.584961 F\n0.563377 0.297325 0.084961 F\n0.063377 0.702675 0.415039 F\n0.437446 0.276367 0.543408 F\n0.937446 0.723633 0.956592 F\n0.562554 0.723633 0.456592 F\n0.062554 0.276367 0.043408 F\n0.777071 0.522879 0.858308 F\n0.277071 0.477121 0.641692 F\n0.222929 0.477121 0.141692 F\n0.722929 0.522879 0.358308 F\n0.753355 0.021711 0.050746 F\n0.253355 0.978289 0.449254 F\n0.246645 0.978289 0.949254 F\n0.746645 0.021711 0.550746 F\n0.965019 0.724347 0.637197 F\n0.465019 0.275653 0.862803 F\n0.034981 0.275653 0.362803 F\n0.534981 0.724347 0.137197 F\n0.050466 0.746396 0.176271 F\n0.550466 0.253604 0.323729 F\n0.949534 0.253604 0.823729 F\n0.449534 0.746396 0.676271 F\n0.416505 0.970440 0.232852 F\n0.916505 0.029560 0.267148 F\n0.583495 0.029560 0.767148 F\n0.083495 0.970440 0.732852 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
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],
"chemical_system": "Er-F-Pt",
"density": 6.388294256941199,
"density_atomic": 0.06990079166051356,
"volume": 515.01562635858,
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"formula_full": "Er4 Pt4 F28",
"formula_reduced": "ErPtF7",
"formula_anonymous": "ABC7",
"energy": -201.22224037,
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"updated_at": "2021-11-28T01:38:39.601000Z",
"spacegroup": 14
},
{
"id": "mp-1521929",
"created_at": "2022-09-04T14:48:13.625743Z",
"structure_string": "Na1 La1 Zr1 Ti1 O6\n1.0\n0.000000 -4.033476 -4.033476\n4.033476 0.000000 -4.033476\n4.033476 -4.033476 0.000000\nNa La Zr Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 -0.000000 -0.000000 Ti\n0.757887 0.242113 0.242113 O\n0.242113 0.757887 0.757887 O\n0.757887 0.242113 0.757887 O\n0.242113 0.757887 0.242113 O\n0.757887 0.757887 0.242113 O\n0.242113 0.242113 0.757887 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 5.022872857264143,
"density_atomic": 0.07619589469036309,
"volume": 131.2406664510858,
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"formula_full": "Na1 La1 Zr1 Ti1 O6",
"formula_reduced": "NaLaZrTiO6",
"formula_anonymous": "ABCDE6",
"energy": -86.45480554,
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},
{
"id": "mp-821974",
"created_at": "2022-09-04T14:48:12.888224Z",
"structure_string": "Mn1 V2 P2 H8 O14\n1.0\n8.404742 0.000000 0.000000\n-1.653548 6.476401 0.000000\n-0.571999 -0.223998 6.526594\nMn V P H O\n1 2 2 8 14\ndirect\n0.000000 0.000000 0.000000 Mn\n0.244934 0.108232 0.388852 V\n0.755066 0.891768 0.611148 V\n0.629971 0.905120 0.159378 P\n0.370029 0.094880 0.840622 P\n0.547889 0.215135 0.122495 H\n0.851462 0.205390 0.740166 H\n0.457753 0.635729 0.336300 H\n0.794205 0.469615 0.901334 H\n0.205795 0.530385 0.098666 H\n0.542247 0.364271 0.663700 H\n0.452111 0.784865 0.877505 H\n0.148538 0.794610 0.259834 H\n0.504284 0.057355 0.268953 O\n0.346570 0.554571 0.359497 O\n0.536497 0.234256 0.982606 O\n0.175015 0.589001 0.239738 O\n0.090881 0.903689 0.295676 O\n0.877253 0.791992 0.761005 O\n0.337816 0.192686 0.666876 O\n0.122747 0.208008 0.238995 O\n0.824985 0.410999 0.760262 O\n0.463503 0.765744 0.017394 O\n0.653430 0.445429 0.640503 O\n0.662184 0.807314 0.333124 O\n0.909119 0.096311 0.704324 O\n0.495716 0.942645 0.731047 O\n",
"nsites": 27,
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"elements": [
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"V",
"P",
"H",
"O"
],
"chemical_system": "H-Mn-O-P-V",
"density": 2.107225974294168,
"density_atomic": 0.07600095494033621,
"volume": 355.2586940676743,
"volume_molar": 7.923769858849303,
"formula_full": "Mn1 V2 P2 H8 O14",
"formula_reduced": "MnV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -160.14747574,
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"updated_at": "2021-11-28T01:38:40.026000Z",
"spacegroup": 2
},
{
"id": "mp-19820",
"created_at": "2022-09-04T14:48:12.892698Z",
"structure_string": "Tm1 Pb3\n1.0\n4.879096 0.000000 0.000000\n0.000000 4.879096 0.000000\n0.000000 0.000000 4.879096\nTm Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.000000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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],
"chemical_system": "Pb-Tm",
"density": 11.301905618192668,
"density_atomic": 0.03443831558536182,
"volume": 116.14969931050346,
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"formula_full": "Tm1 Pb3",
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"formula_anonymous": "AB3",
"energy": -16.47734426,
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"energy_uncorrected": -16.47734426,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:41.481000Z",
"spacegroup": 221
},
{
"id": "mp-1233896",
"created_at": "2022-09-04T14:48:12.893821Z",
"structure_string": "Rb2 Mg1 Cu4 H5 S4 O20\n1.0\n10.225143 -0.400686 6.460558\n4.393254 4.713974 0.492869\n-1.327597 0.047939 8.219332\nRb Mg Cu H S O\n2 1 4 5 4 20\ndirect\n0.935962 0.563882 0.515542 Rb\n0.538375 0.462175 0.496412 Rb\n0.282116 0.518637 0.208305 Mg\n0.245072 0.010799 0.014930 Cu\n0.196238 0.500351 0.854339 Cu\n0.746070 0.996523 0.988416 Cu\n0.749180 0.501189 0.994094 Cu\n0.139551 0.212657 0.823964 H\n0.385651 0.783247 0.188289 H\n0.501162 0.538362 0.002162 H\n0.734167 0.262765 0.786311 H\n0.921691 0.557161 0.027352 H\n0.406639 0.095841 0.334318 S\n0.084156 0.890254 0.685190 S\n0.953247 0.044790 0.273242 S\n0.525454 0.998781 0.791307 S\n0.045751 0.142173 0.231258 O\n0.075799 0.734092 0.205446 O\n0.275283 0.225123 0.287544 O\n0.341760 0.160428 0.534782 O\n0.126250 0.305959 0.933671 O\n0.378609 0.692750 0.098632 O\n0.178175 0.784881 0.479395 O\n0.482724 0.215584 0.254381 O\n0.197265 0.775838 0.760954 O\n0.389706 0.301616 0.914174 O\n0.518476 0.789822 0.238572 O\n0.864639 0.128153 0.173920 O\n0.452742 0.868428 0.805693 O\n0.847378 0.155785 0.477166 O\n0.677709 0.324529 0.923200 O\n0.808952 0.687808 0.058714 O\n0.607929 0.971195 0.598345 O\n0.634792 0.868436 0.866167 O\n0.979013 0.195664 0.755356 O\n0.992556 0.796822 0.754395 O\n",
"nsites": 36,
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],
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"formula_full": "Rb2 Mg1 Cu4 H5 S4 O20",
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{
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"structure_string": "Co2 As1\n1.0\n1.957800 -3.391010 0.000000\n1.957800 3.391010 0.000000\n0.000000 0.000000 2.760496\nCo As\n2 1\ndirect\n0.666667 0.333333 0.000000 Co\n0.333333 0.666667 0.500000 Co\n0.000000 0.000000 0.500000 As\n",
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{
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"created_at": "2022-09-04T14:48:12.904806Z",
"structure_string": "Na1 Ti2 Tl1 O6\n1.0\n-3.861718 3.861718 0.000000\n-3.861718 -3.861718 0.000000\n-3.861718 0.000000 4.109710\nNa Ti Tl O\n1 2 1 6\ndirect\n0.999514 0.999514 0.000971 Na\n0.758312 0.258312 0.483376 Ti\n0.258312 0.758312 0.483376 Ti\n0.479056 0.479056 0.041889 Tl\n0.039568 0.539568 0.920863 O\n0.539568 0.039568 0.920863 O\n0.048193 0.048193 0.410596 O\n0.541212 0.541212 0.410596 O\n0.541212 0.048193 0.410596 O\n0.048193 0.541212 0.410596 O\n",
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"formula_full": "Na1 Ti2 Tl1 O6",
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{
"id": "mp-570596",
"created_at": "2022-09-04T14:48:12.910918Z",
"structure_string": "Nd4 Ni34\n1.0\n4.161670 -7.208224 0.000000\n4.161670 7.208224 0.000000\n0.000000 0.000000 8.066672\nNd Ni\n4 34\ndirect\n0.000000 0.000000 0.250000 Nd\n0.000000 0.000000 0.750000 Nd\n0.666667 0.333333 0.250000 Nd\n0.333333 0.666667 0.750000 Nd\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.833880 0.166120 0.481184 Ni\n0.332240 0.166120 0.018816 Ni\n0.166120 0.332240 0.518816 Ni\n0.671142 0.625536 0.750000 Ni\n0.666667 0.333333 0.895716 Ni\n0.333333 0.666667 0.395716 Ni\n0.667760 0.833880 0.981184 Ni\n0.374464 0.328858 0.750000 Ni\n0.045605 0.374464 0.250000 Ni\n0.833880 0.166120 0.018816 Ni\n0.625536 0.954395 0.250000 Ni\n0.954395 0.625536 0.750000 Ni\n0.332240 0.166120 0.481184 Ni\n0.833880 0.667760 0.481184 Ni\n0.166120 0.332240 0.981184 Ni\n0.833880 0.667760 0.018816 Ni\n0.666667 0.333333 0.604284 Ni\n0.667760 0.833880 0.518816 Ni\n0.000000 0.500000 0.000000 Ni\n0.328858 0.954395 0.250000 Ni\n0.328858 0.374464 0.250000 Ni\n0.333333 0.666667 0.104284 Ni\n0.166120 0.833880 0.518816 Ni\n0.045605 0.671142 0.250000 Ni\n0.671142 0.045605 0.750000 Ni\n0.166120 0.833880 0.981184 Ni\n0.625536 0.671142 0.250000 Ni\n0.500000 0.500000 0.000000 Ni\n0.954395 0.328858 0.750000 Ni\n0.374464 0.045605 0.750000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n",
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{
"id": "mp-1291335",
"created_at": "2022-09-04T14:48:12.914144Z",
"structure_string": "Li6 Fe6 B6 O18\n1.0\n0.010990 0.008892 6.301733\n4.098024 7.100927 0.016776\n-4.093780 7.106187 3.153688\nLi Fe B O\n6 6 6 18\ndirect\n0.901537 0.281200 0.702305 Li\n0.397484 0.281707 0.701609 Li\n0.109663 0.016253 0.281183 Li\n0.608651 0.016455 0.281593 Li\n0.238845 0.701640 0.016924 Li\n0.744235 0.702684 0.016180 Li\n0.505950 0.376324 0.989743 Fe\n0.808858 0.631585 0.382318 Fe\n0.181474 0.989795 0.634252 Fe\n0.003984 0.368796 0.992723 Fe\n0.315348 0.638168 0.368914 Fe\n0.680595 0.992810 0.637301 Fe\n0.084388 0.333202 0.333247 B\n0.583842 0.334331 0.332364 B\n0.999816 0.997482 0.001166 B\n0.500294 0.001395 0.999322 B\n0.415712 0.666969 0.666770 B\n0.916508 0.666485 0.666608 B\n0.599486 0.110098 0.803631 O\n0.099852 0.107377 0.805476 O\n0.944903 0.085670 0.109413 O\n0.445164 0.087801 0.107931 O\n0.955435 0.802531 0.088216 O\n0.456531 0.805671 0.085406 O\n0.031786 0.137529 0.440537 O\n0.532061 0.139322 0.439140 O\n0.040784 0.439896 0.421825 O\n0.539259 0.441252 0.420835 O\n0.179819 0.421377 0.138294 O\n0.680232 0.422897 0.136874 O\n0.358933 0.471847 0.782510 O\n0.860785 0.471409 0.781934 O\n0.375161 0.783288 0.745525 O\n0.874397 0.782299 0.745638 O\n0.513922 0.746298 0.471343 O\n0.014303 0.746159 0.470953 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.302540891996987,
"density_atomic": 0.09813725932011201,
"volume": 366.8331503182935,
"volume_molar": 6.136446851808341,
"formula_full": "Li6 Fe6 B6 O18",
"formula_reduced": "LiFeBO3",
"formula_anonymous": "ABCD3",
"energy": -275.16710854,
"energy_per_atom": -7.643530792777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -249.26510854,
"band_gap": 3.0565,
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"is_magnetic": true,
"total_magnetization": 8.08e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.322000Z",
"spacegroup": 8
},
{
"id": "mp-562631",
"created_at": "2022-09-04T14:48:12.993663Z",
"structure_string": "K4 S2 O8\n1.0\n2.721342 -4.713503 0.000000\n2.721342 4.713503 0.000000\n0.000000 0.000000 9.563305\nK S O\n4 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.666667 0.333333 0.921130 K\n0.000000 0.000000 0.500000 K\n0.333333 0.666667 0.078870 K\n0.333333 0.666667 0.715826 S\n0.666667 0.333333 0.284174 S\n0.666667 0.333333 0.436951 O\n0.333333 0.666667 0.563049 O\n0.865903 0.731805 0.760716 O\n0.268195 0.134097 0.760716 O\n0.134097 0.865903 0.239284 O\n0.134097 0.268195 0.239284 O\n0.731805 0.865903 0.239284 O\n0.865903 0.134097 0.760716 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.358901976542859,
"density_atomic": 0.05706411955687125,
"volume": 245.33805320604867,
"volume_molar": 10.55328778707996,
"formula_full": "K4 S2 O8",
"formula_reduced": "K2SO4",
"formula_anonymous": "AB2C4",
"energy": -58.81431906000001,
"energy_per_atom": -4.201022790000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -53.31831906,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9997914,
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"updated_at": "2021-11-28T01:38:35.615000Z",
"spacegroup": 164
},
{
"id": "mp-1174308",
"created_at": "2022-09-04T14:48:12.907640Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.098506 0.000000 0.000000\n-1.723385 -5.569738 0.000000\n-1.451186 0.438271 -9.164701\nLi Mn O\n8 6 14\ndirect\n0.361266 0.712542 0.220117 Li\n0.638734 0.287458 0.779883 Li\n0.774889 0.571456 0.086683 Li\n0.084283 0.143704 0.631218 Li\n0.225111 0.428544 0.913317 Li\n0.500000 0.000000 0.500000 Li\n0.915717 0.856296 0.368782 Li\n0.500000 0.500000 0.500000 Li\n0.925375 0.355520 0.367244 Mn\n0.074625 0.644480 0.632756 Mn\n0.218189 0.927983 0.925901 Mn\n0.781811 0.072017 0.074099 Mn\n0.350617 0.214386 0.226870 Mn\n0.649383 0.785614 0.773130 Mn\n0.184410 0.660629 0.441477 O\n0.504590 0.231742 0.995994 O\n0.639270 0.510278 0.284970 O\n0.935243 0.085681 0.856907 O\n0.052678 0.377594 0.167603 O\n0.365503 0.944982 0.705219 O\n0.810559 0.807393 0.573550 O\n0.495410 0.768258 0.004006 O\n0.815590 0.339371 0.558523 O\n0.947322 0.622406 0.832397 O\n0.189441 0.192607 0.426450 O\n0.360730 0.489722 0.715030 O\n0.634497 0.055018 0.294781 O\n0.064757 0.914319 0.143093 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.886653510388839,
"density_atomic": 0.1075875529079586,
"volume": 260.25315422829686,
"volume_molar": 5.5974325999885455,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy": -199.42456695,
"energy_per_atom": -7.1223059625000005,
"energy_above_hull": null,
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"formation_energy": null,
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"band_gap": 0.0005999999999999,
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"updated_at": "2021-11-28T01:38:37.252000Z",
"spacegroup": 2
}
]
}