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{
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{
"id": "mp-9418",
"created_at": "2022-09-04T14:40:35.951956Z",
"structure_string": "Eu2 Cu4 O8\n1.0\n-2.922640 2.922640 4.839722\n2.922640 -2.922640 4.839722\n2.922640 2.922640 -4.839722\nEu Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Eu\n0.750000 0.250000 0.500000 Eu\n0.375000 0.625000 0.250000 Cu\n0.375000 0.125000 0.750000 Cu\n0.375000 0.625000 0.750000 Cu\n0.875000 0.625000 0.250000 Cu\n0.728157 0.304789 0.131302 O\n0.173487 0.596855 0.868698 O\n0.021843 0.945211 0.368698 O\n0.576513 0.653145 0.631302 O\n0.054789 0.423487 0.076632 O\n0.346855 0.978157 0.923368 O\n0.403145 0.271843 0.576632 O\n0.695211 0.826513 0.423368 O\n",
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"spacegroup": 88
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{
"id": "mp-865082",
"created_at": "2022-09-04T14:40:36.247227Z",
"structure_string": "Na1 Ca1 Au2\n1.0\n0.000000 3.593181 3.593181\n3.593181 0.000000 3.593181\n3.593181 3.593181 0.000000\nNa Ca Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ca\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.178974994080852,
"density_atomic": 0.04311145813434326,
"volume": 92.78275829908749,
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"formula_full": "Na1 Ca1 Au2",
"formula_reduced": "NaCaAu2",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:04.655000Z",
"spacegroup": 225
},
{
"id": "mp-864618",
"created_at": "2022-09-04T14:40:34.716290Z",
"structure_string": "Ba1 Hg2 Pb1\n1.0\n0.000000 3.992734 3.992734\n3.992734 0.000000 3.992734\n3.992734 3.992734 0.000000\nBa Hg Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Ba-Hg-Pb",
"density": 9.726938894497364,
"density_atomic": 0.031420917441743135,
"volume": 127.3037303069306,
"volume_molar": 19.166024579535353,
"formula_full": "Ba1 Hg2 Pb1",
"formula_reduced": "BaHg2Pb",
"formula_anonymous": "ABC2",
"energy": -7.97262961,
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"updated_at": "2021-11-28T01:35:06.388000Z",
"spacegroup": 225
},
{
"id": "mp-1175616",
"created_at": "2022-09-04T14:40:33.796679Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.834353 -0.093910 1.872280\n2.101394 9.791513 -2.250571\n-0.188534 -0.103221 5.902519\nLi Mn Co O\n9 2 5 16\ndirect\n0.502069 0.124665 0.935452 Li\n0.497938 0.376076 0.308667 Li\n0.500396 0.631013 0.685447 Li\n0.506011 0.867205 0.056706 Li\n0.500062 0.125108 0.442458 Li\n0.499446 0.374079 0.814863 Li\n0.493602 0.631188 0.200883 Li\n0.497144 0.869030 0.553939 Li\n0.002955 0.749334 0.623657 Li\n0.995479 0.999192 0.996264 Mn\n0.000307 0.503330 0.749814 Mn\n0.999833 0.250060 0.376445 Co\n0.999479 0.750685 0.122471 Co\n0.000878 0.996208 0.497191 Co\n0.999938 0.249719 0.875555 Co\n0.005239 0.503820 0.256225 Co\n0.234060 0.069633 0.742802 O\n0.219951 0.320430 0.120418 O\n0.241449 0.556947 0.482725 O\n0.226653 0.820642 0.869888 O\n0.207228 0.064253 0.217405 O\n0.233045 0.315318 0.615758 O\n0.213617 0.561270 0.965903 O\n0.229144 0.825007 0.353688 O\n0.766601 0.184356 0.139855 O\n0.789948 0.438164 0.535036 O\n0.760479 0.673815 0.895489 O\n0.763191 0.934042 0.260070 O\n0.778516 0.180597 0.631525 O\n0.771567 0.427741 0.009332 O\n0.779668 0.679556 0.374998 O\n0.784109 0.947516 0.789070 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.25054196550525,
"density_atomic": 0.11329376559492567,
"volume": 282.4515526689604,
"volume_molar": 5.315509400165729,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.84541256,
"energy_per_atom": -6.5264191425,
"energy_above_hull": null,
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"band_gap": 0.7193999999999998,
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"updated_at": "2021-11-28T01:34:54.510000Z",
"spacegroup": 1
},
{
"id": "mp-23080",
"created_at": "2022-09-04T14:40:34.717867Z",
"structure_string": "Al1 Bi1 O3\n1.0\n3.787194 0.000000 0.000000\n0.000000 3.787194 0.000000\n0.000000 0.000000 3.787194\nAl Bi O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Al-Bi-O",
"density": 8.680681447425108,
"density_atomic": 0.09204863373591148,
"volume": 54.31911150734789,
"volume_molar": 6.5423467091076954,
"formula_full": "Al1 Bi1 O3",
"formula_reduced": "AlBiO3",
"formula_anonymous": "ABC3",
"energy": -34.64067623,
"energy_per_atom": -6.928135245999999,
"energy_above_hull": null,
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"energy_uncorrected": -32.57967623,
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"total_magnetization": 3.66e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.477000Z",
"spacegroup": 221
},
{
"id": "mp-1212323",
"created_at": "2022-09-04T14:40:36.657051Z",
"structure_string": "K6 U2 H10 C10 O24\n1.0\n-9.938621 0.000000 0.000000\n4.940203 9.144453 0.000000\n-0.684579 -4.111333 -9.941403\nK U H C O\n6 2 10 10 24\ndirect\n0.769970 0.810735 0.926642 K\n0.230030 0.189265 0.073358 K\n0.468956 0.942538 0.155647 K\n0.531044 0.057462 0.844353 K\n0.856368 0.652264 0.456932 K\n0.143632 0.347736 0.543068 K\n0.827704 0.461926 0.757720 U\n0.172296 0.538074 0.242280 U\n0.402909 0.350678 0.635019 H\n0.597091 0.649322 0.364981 H\n0.096659 0.074986 0.771969 H\n0.903341 0.925014 0.228031 H\n0.437231 0.297826 0.317384 H\n0.562769 0.702174 0.682616 H\n0.903553 0.847246 0.202149 H\n0.096447 0.152754 0.797851 H\n0.820468 0.977142 0.586328 H\n0.179532 0.022858 0.413672 H\n0.423124 0.820768 0.503537 C\n0.576876 0.179232 0.496463 C\n0.533009 0.444804 0.955766 C\n0.466991 0.555196 0.044234 C\n0.268176 0.817980 0.546353 C\n0.731824 0.182020 0.453647 C\n0.142800 0.788657 0.941160 C\n0.857200 0.211343 0.058840 C\n0.206469 0.686108 0.839475 C\n0.793531 0.313892 0.160525 C\n0.347105 0.735661 0.841605 O\n0.652895 0.264339 0.158395 O\n0.651677 0.513078 0.900598 O\n0.348323 0.486922 0.099402 O\n0.469460 0.304479 0.943680 O\n0.530540 0.695521 0.056320 O\n0.543787 0.904274 0.583824 O\n0.456213 0.095726 0.416176 O\n0.593582 0.274541 0.619628 O\n0.406418 0.725459 0.380372 O\n0.098104 0.551862 0.756088 O\n0.901896 0.448138 0.243912 O\n0.821191 0.333014 0.838121 O\n0.178809 0.666986 0.161879 O\n0.830069 0.596350 0.681608 O\n0.169931 0.403650 0.318392 O\n0.234844 0.926906 0.017170 O\n0.765156 0.073094 0.982830 O\n0.264086 0.906831 0.658162 O\n0.735914 0.093169 0.341838 O\n0.150891 0.711549 0.452767 O\n0.849109 0.288451 0.547233 O\n0.994725 0.719736 0.934212 O\n0.005275 0.280264 0.065788 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"U",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-U",
"density": 2.2510735810196545,
"density_atomic": 0.057553508366931946,
"volume": 903.507040239396,
"volume_molar": 10.463551103793513,
"formula_full": "K6 U2 H10 C10 O24",
"formula_reduced": "K3UH5C5O12",
"formula_anonymous": "AB3C5D5E12",
"energy": -351.91746562000003,
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"spacegroup": 2
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{
"id": "mp-767208",
"created_at": "2022-09-04T14:40:35.894493Z",
"structure_string": "Sb17 S27\n1.0\n8.776095 0.000000 0.000000\n-1.008044 8.733113 0.000000\n-1.444706 -3.833188 14.831367\nSb S\n17 27\ndirect\n0.619182 0.336424 0.922354 Sb\n0.121297 0.597355 0.611921 Sb\n0.879379 0.008646 0.801435 Sb\n0.544288 0.054045 0.391194 Sb\n0.052416 0.329313 0.065930 Sb\n0.808072 0.282877 0.611554 Sb\n0.280489 0.997787 0.922505 Sb\n0.526633 0.657974 0.801357 Sb\n0.473893 0.320976 0.194044 Sb\n0.711903 0.999556 0.069066 Sb\n0.212819 0.718875 0.392040 Sb\n0.954813 0.666198 0.929520 Sb\n0.449403 0.952875 0.608135 Sb\n0.139676 0.994074 0.196272 Sb\n0.875562 0.385532 0.388515 Sb\n0.380769 0.657868 0.066126 Sb\n0.802627 0.656855 0.196938 Sb\n0.155290 0.016082 0.774343 S\n0.096882 0.334145 0.650506 S\n0.220094 0.018045 0.355458 S\n0.562679 0.023182 0.875601 S\n0.171269 0.304559 0.222675 S\n0.180080 0.464873 0.460327 S\n0.481945 0.200068 0.538038 S\n0.503104 0.365326 0.774492 S\n0.237082 0.690367 0.882870 S\n0.098104 0.647403 0.121968 S\n0.843260 0.128018 0.459858 S\n0.438523 0.642014 0.642787 S\n0.556126 0.350004 0.356987 S\n0.157783 0.876077 0.537716 S\n0.899723 0.354313 0.881973 S\n0.323658 0.346142 0.005533 S\n0.761456 0.316838 0.127991 S\n0.507167 0.638808 0.223687 S\n0.513287 0.795962 0.463965 S\n0.819203 0.536774 0.536729 S\n0.826703 0.694690 0.775859 S\n0.432247 0.986720 0.127203 S\n0.786530 0.989323 0.642813 S\n0.887957 0.683679 0.357726 S\n0.665937 0.671898 0.001434 S\n0.838219 0.972140 0.222448 S\n0.995144 0.001636 0.000927 S\n",
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"volume": 1136.714963493589,
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"formula_full": "Sb17 S27",
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{
"id": "mp-756675",
"created_at": "2022-09-04T14:40:33.916348Z",
"structure_string": "Li5 Fe3 Sn2 O10\n1.0\n5.230687 0.000000 0.000000\n0.900792 5.278820 0.000000\n2.500156 2.059298 7.384888\nLi Fe Sn O\n5 3 2 10\ndirect\n0.505093 0.767747 0.407878 Li\n0.507019 0.592101 0.792492 Li\n0.000000 0.500000 0.500000 Li\n0.492981 0.407899 0.207508 Li\n0.494907 0.232253 0.592122 Li\n0.500000 0.000000 0.000000 Fe\n0.002973 0.307977 0.894112 Fe\n0.997027 0.692023 0.105888 Fe\n0.009631 0.896706 0.697870 Sn\n0.990369 0.103294 0.302130 Sn\n0.245575 0.940495 0.858691 O\n0.744929 0.678289 0.938671 O\n0.770326 0.856862 0.540264 O\n0.261052 0.782245 0.232398 O\n0.237515 0.554288 0.661973 O\n0.762485 0.445712 0.338027 O\n0.738948 0.217755 0.767602 O\n0.229674 0.143138 0.459736 O\n0.255071 0.321711 0.061329 O\n0.754425 0.059505 0.141309 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density_atomic": 0.09808226719058638,
"volume": 203.91045775009914,
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"formula_full": "Li5 Fe3 Sn2 O10",
"formula_reduced": "Li5Fe3(SnO5)2",
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{
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