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{
"id": "mp-556940",
"created_at": "2022-09-04T14:47:10.598737Z",
"structure_string": "Mg16 Si16 O48\n1.0\n5.290159 0.000000 0.000000\n0.000000 9.185069 0.000000\n0.000000 0.000000 18.429241\nMg Si O\n16 16 48\ndirect\n0.644171 0.155325 0.389827 Mg\n0.144171 0.344675 0.389827 Mg\n0.154576 0.495527 0.133572 Mg\n0.855829 0.155325 0.889827 Mg\n0.654576 0.504473 0.366428 Mg\n0.644171 0.655325 0.110173 Mg\n0.845424 0.004473 0.633572 Mg\n0.144171 0.844675 0.110173 Mg\n0.154576 0.995527 0.366428 Mg\n0.654576 0.004473 0.133572 Mg\n0.355829 0.844675 0.610173 Mg\n0.345424 0.495527 0.633572 Mg\n0.345424 0.995527 0.866428 Mg\n0.355829 0.344675 0.889827 Mg\n0.855829 0.655325 0.610173 Mg\n0.845424 0.504473 0.866428 Mg\n0.577784 0.782756 0.740456 Si\n0.577784 0.282756 0.759544 Si\n0.201755 0.166042 0.034824 Si\n0.298245 0.666042 0.965176 Si\n0.922216 0.282756 0.259544 Si\n0.922216 0.782756 0.240456 Si\n0.077784 0.717244 0.740456 Si\n0.077784 0.217244 0.759544 Si\n0.798245 0.833958 0.965176 Si\n0.701755 0.333958 0.034824 Si\n0.422216 0.217244 0.259544 Si\n0.798245 0.333958 0.534824 Si\n0.298245 0.166042 0.534824 Si\n0.701755 0.833958 0.465176 Si\n0.422216 0.717244 0.240456 Si\n0.201755 0.666042 0.465176 Si\n0.196504 0.655933 0.553991 O\n0.678650 0.232881 0.206707 O\n0.681845 0.971415 0.923056 O\n0.929437 0.440409 0.298738 O\n0.540755 0.171170 0.827734 O\n0.178650 0.267119 0.206707 O\n0.681845 0.471415 0.576944 O\n0.181845 0.028585 0.576944 O\n0.040755 0.328830 0.827734 O\n0.929437 0.940409 0.201262 O\n0.070563 0.059591 0.798738 O\n0.318155 0.528585 0.423056 O\n0.959245 0.671170 0.172266 O\n0.070563 0.559591 0.701262 O\n0.821350 0.732881 0.793293 O\n0.459245 0.828830 0.172266 O\n0.892864 0.192096 0.058437 O\n0.696504 0.844067 0.553991 O\n0.196504 0.155933 0.946009 O\n0.303496 0.155933 0.446009 O\n0.892864 0.692096 0.441563 O\n0.107136 0.807904 0.941563 O\n0.607136 0.192096 0.558437 O\n0.821350 0.232881 0.706707 O\n0.607136 0.692096 0.941563 O\n0.959245 0.171170 0.327734 O\n0.678650 0.732881 0.293293 O\n0.803496 0.844067 0.053991 O\n0.321350 0.767119 0.793293 O\n0.570563 0.440409 0.798738 O\n0.181845 0.528585 0.923056 O\n0.803496 0.344067 0.446009 O\n0.696504 0.344067 0.946009 O\n0.429437 0.059591 0.298738 O\n0.459245 0.328830 0.327734 O\n0.040755 0.828830 0.672266 O\n0.321350 0.267119 0.706707 O\n0.318155 0.028585 0.076944 O\n0.392864 0.307904 0.058437 O\n0.392864 0.807904 0.441563 O\n0.429437 0.559591 0.201262 O\n0.178650 0.767119 0.293293 O\n0.818155 0.971415 0.423056 O\n0.818155 0.471415 0.076944 O\n0.540755 0.671170 0.672266 O\n0.107136 0.307904 0.558437 O\n0.570563 0.940409 0.701262 O\n0.303496 0.655933 0.053991 O\n",
"nsites": 80,
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"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.978484282043063,
"density_atomic": 0.08933700508179435,
"volume": 895.4855821140897,
"volume_molar": 6.740925280051982,
"formula_full": "Mg16 Si16 O48",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -600.1396906,
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"updated_at": "2021-11-28T01:37:55.177000Z",
"spacegroup": 61
},
{
"id": "mp-1192563",
"created_at": "2022-09-04T14:47:12.773998Z",
"structure_string": "Lu2 Al20 Os4\n1.0\n4.563525 -5.114480 0.000000\n4.563525 5.114480 0.000000\n0.000000 0.000000 9.129049\nLu Al Os\n2 20 4\ndirect\n0.868845 0.131155 0.750000 Lu\n0.131155 0.868845 0.250000 Lu\n0.518912 0.783133 0.750000 Al\n0.783133 0.518912 0.250000 Al\n0.481088 0.216867 0.250000 Al\n0.216867 0.481088 0.750000 Al\n0.624035 0.375965 0.953571 Al\n0.375965 0.624035 0.046429 Al\n0.624035 0.375965 0.546429 Al\n0.375965 0.624035 0.453571 Al\n0.418259 0.148188 0.750000 Al\n0.148188 0.418259 0.250000 Al\n0.581741 0.851812 0.250000 Al\n0.851812 0.581741 0.750000 Al\n0.845399 0.154601 0.399232 Al\n0.154601 0.845399 0.600768 Al\n0.845399 0.154601 0.100768 Al\n0.154601 0.845399 0.899232 Al\n0.775807 0.775807 0.000000 Al\n0.775807 0.775807 0.500000 Al\n0.224193 0.224193 0.000000 Al\n0.224193 0.224193 0.500000 Al\n0.500000 0.000000 0.000000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n",
"nsites": 26,
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"elements": [
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"Al",
"Os"
],
"chemical_system": "Al-Lu-Os",
"density": 6.431365130804182,
"density_atomic": 0.061012089050714355,
"volume": 426.14505427585556,
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"formula_full": "Lu2 Al20 Os4",
"formula_reduced": "Lu(Al5Os)2",
"formula_anonymous": "AB2C10",
"energy": -140.39461748,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:55.179000Z",
"spacegroup": 63
},
{
"id": "mp-1095773",
"created_at": "2022-09-04T14:47:01.081934Z",
"structure_string": "La2 Ru1 Au1\n1.0\n-5.067820 5.296818 7.929836\n5.067820 -5.296818 7.929836\n5.067820 5.296818 -7.929836\nLa Ru Au\n2 1 1\ndirect\n0.000000 0.226188 0.226188 La\n0.000000 0.773812 0.773812 La\n0.000000 0.000000 0.000000 Ru\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
"La",
"Ru",
"Au"
],
"chemical_system": "Au-La-Ru",
"density": 1.1230424207601142,
"density_atomic": 0.004697854507593776,
"volume": 851.4525074231781,
"volume_molar": 128.1891712539331,
"formula_full": "La2 Ru1 Au1",
"formula_reduced": "La2RuAu",
"formula_anonymous": "ABC2",
"energy": -16.97766244,
"energy_per_atom": -4.24441561,
"energy_above_hull": null,
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"band_gap": 0.0517,
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"total_magnetization": 1.000074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.179000Z",
"spacegroup": 71
},
{
"id": "mp-1185886",
"created_at": "2022-09-04T14:47:03.616058Z",
"structure_string": "Mg2 Hg4\n1.0\n2.630677 4.624049 0.000000\n-2.630677 4.624049 0.000000\n0.000000 4.093366 5.678974\nMg Hg\n2 4\ndirect\n0.895482 0.104518 0.750000 Mg\n0.104518 0.895482 0.250000 Mg\n0.227551 0.437354 0.747264 Hg\n0.772449 0.562646 0.252736 Hg\n0.437354 0.227551 0.247264 Hg\n0.562646 0.772449 0.752736 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg",
"density": 10.227594851991588,
"density_atomic": 0.04342715902292414,
"volume": 138.1623881228967,
"volume_molar": 13.867222483563934,
"formula_full": "Mg2 Hg4",
"formula_reduced": "MgHg2",
"formula_anonymous": "AB2",
"energy": -5.13578195,
"energy_per_atom": -0.8559636583333333,
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"energy_uncorrected": -5.13578195,
"band_gap": 0.0,
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"total_magnetization": 1.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.183000Z",
"spacegroup": 15
},
{
"id": "mp-1390220",
"created_at": "2022-09-04T14:47:07.436717Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n5.134143 0.000000 0.000000\n-0.027456 5.737562 0.000000\n-1.828685 -2.872633 4.750283\nLi Mn Co O\n5 1 2 8\ndirect\n0.503118 0.243047 0.498842 Li\n0.496876 0.249768 0.001533 Li\n0.503124 0.750232 0.998467 Li\n0.496882 0.756953 0.501158 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.780400 0.389757 0.270770 O\n0.758786 0.354368 0.767076 O\n0.770186 0.861926 0.773246 O\n0.785113 0.864996 0.244045 O\n0.214887 0.135004 0.755955 O\n0.229814 0.138074 0.226754 O\n0.241214 0.645632 0.232924 O\n0.219600 0.610243 0.729230 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9813722561623632,
"density_atomic": 0.11434183210186295,
"volume": 139.93128941423805,
"volume_molar": 5.266787009880247,
"formula_full": "Li5 Mn1 Co2 O8",
"formula_reduced": "Li5Mn(CoO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -58.64205617,
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"energy_uncorrected": -48.20205617,
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"updated_at": "2021-11-28T01:37:55.188000Z",
"spacegroup": 2
},
{
"id": "mp-1222679",
"created_at": "2022-09-04T14:47:10.870267Z",
"structure_string": "Li4 Mn2 Br8\n1.0\n-3.976927 3.990637 5.285912\n3.976927 -3.990637 5.285912\n3.976927 3.990637 -5.285912\nLi Mn Br\n4 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.755160 0.744449 0.489290 Br\n0.755160 0.265870 0.010710 Br\n0.758135 0.752380 0.005755 Br\n0.246624 0.752380 0.494245 Br\n0.244840 0.255551 0.510710 Br\n0.244840 0.734130 0.989290 Br\n0.241865 0.247620 0.994245 Br\n0.753376 0.247620 0.505755 Br\n",
"nsites": 14,
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"elements": [
"Li",
"Mn",
"Br"
],
"chemical_system": "Br-Li-Mn",
"density": 3.84440251375057,
"density_atomic": 0.041721342206367876,
"volume": 335.55967424900336,
"volume_molar": 14.434197083623184,
"formula_full": "Li4 Mn2 Br8",
"formula_reduced": "Li2MnBr4",
"formula_anonymous": "AB2C4",
"energy": -59.85699312999999,
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"updated_at": "2021-11-28T01:37:55.201000Z",
"spacegroup": 74
},
{
"id": "mp-1210821",
"created_at": "2022-09-04T14:47:04.282122Z",
"structure_string": "Na4 Ni2 S4 O28\n1.0\n-5.455636 0.000000 1.448795\n-0.136250 0.000000 -8.228003\n0.000000 -11.395406 0.000000\nNa Ni S O\n4 2 4 28\ndirect\n0.845202 0.638064 0.159677 Na\n0.154798 0.361936 0.840323 Na\n0.154798 0.861936 0.659677 Na\n0.845202 0.138064 0.340323 Na\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.771792 0.590286 0.862602 S\n0.228208 0.409714 0.137398 S\n0.228208 0.909714 0.362602 S\n0.771792 0.090286 0.637398 S\n0.857512 0.730424 0.951264 O\n0.142488 0.269576 0.048736 O\n0.142488 0.769576 0.451264 O\n0.857512 0.230424 0.548736 O\n0.945633 0.612310 0.763449 O\n0.054367 0.387690 0.236551 O\n0.054367 0.887690 0.263449 O\n0.945633 0.112310 0.736551 O\n0.768644 0.933786 0.573523 O\n0.231356 0.066214 0.426477 O\n0.231356 0.566214 0.073523 O\n0.768644 0.433786 0.926477 O\n0.406511 0.632043 0.609082 O\n0.593489 0.367957 0.390918 O\n0.593489 0.867957 0.109082 O\n0.406511 0.132043 0.890918 O\n0.524420 0.595055 0.821098 O\n0.475580 0.404945 0.178902 O\n0.475580 0.904945 0.321098 O\n0.524420 0.095055 0.678902 O\n0.798968 0.999234 0.938257 O\n0.201032 0.000766 0.061743 O\n0.201032 0.500766 0.438257 O\n0.798968 0.499234 0.561743 O\n0.316608 0.871114 0.888250 O\n0.683392 0.128886 0.111750 O\n0.683392 0.628886 0.388250 O\n0.316608 0.371114 0.611750 O\n",
"nsites": 38,
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"elements": [
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"S",
"O"
],
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"density": 2.539038520015216,
"density_atomic": 0.07396194994327812,
"volume": 513.7776928426365,
"volume_molar": 8.142214699069477,
"formula_full": "Na4 Ni2 S4 O28",
"formula_reduced": "Na2Ni(SO7)2",
"formula_anonymous": "AB2C2D14",
"energy": -204.60221456,
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"updated_at": "2021-11-28T01:37:55.206000Z",
"spacegroup": 14
},
{
"id": "mp-776746",
"created_at": "2022-09-04T14:47:02.561816Z",
"structure_string": "Li8 Fe7 Sb1 P12 O48\n1.0\n8.668370 0.000000 0.000000\n-0.013941 8.795642 0.000000\n-0.001923 -0.047614 12.233521\nLi Fe Sb P O\n8 7 1 12 48\ndirect\n0.217110 0.722943 0.182406 Li\n0.218882 0.777392 0.817819 Li\n0.282507 0.222450 0.317786 Li\n0.280501 0.276672 0.682680 Li\n0.715979 0.724043 0.315812 Li\n0.717191 0.788862 0.682606 Li\n0.783897 0.222142 0.181967 Li\n0.786375 0.274279 0.825655 Li\n0.247481 0.959977 0.612560 Fe\n0.248849 0.540262 0.386631 Fe\n0.251048 0.040819 0.112642 Fe\n0.251478 0.458463 0.887541 Fe\n0.748685 0.540651 0.111456 Fe\n0.748014 0.960381 0.889360 Fe\n0.750919 0.037956 0.385965 Fe\n0.752194 0.461642 0.613016 Sb\n0.041865 0.247613 0.498449 P\n0.461139 0.749638 0.000058 P\n0.539004 0.250226 0.000946 P\n0.961624 0.750514 0.497899 P\n0.105203 0.392549 0.146566 P\n0.106119 0.106207 0.853214 P\n0.392063 0.604195 0.646208 P\n0.393746 0.892937 0.353726 P\n0.602985 0.106153 0.645112 P\n0.604089 0.392207 0.349932 P\n0.896164 0.609350 0.852079 P\n0.895153 0.892094 0.146522 P\n0.053730 0.637055 0.430795 O\n0.054601 0.855111 0.571972 O\n0.073704 0.895369 0.155593 O\n0.072829 0.604355 0.840633 O\n0.145492 0.163061 0.580520 O\n0.146570 0.337962 0.420617 O\n0.154520 0.434428 0.030306 O\n0.156072 0.065826 0.969253 O\n0.161827 0.232481 0.179272 O\n0.161765 0.267299 0.820748 O\n0.173160 0.514306 0.225439 O\n0.174388 0.985351 0.773856 O\n0.326013 0.013530 0.274562 O\n0.328987 0.483505 0.725150 O\n0.344602 0.766397 0.680155 O\n0.336361 0.732218 0.320678 O\n0.348698 0.565418 0.529155 O\n0.344059 0.934482 0.470060 O\n0.352404 0.837102 0.079483 O\n0.352234 0.661849 0.920894 O\n0.426634 0.109685 0.656365 O\n0.426954 0.394040 0.344116 O\n0.443344 0.142548 0.071224 O\n0.444080 0.357659 0.929608 O\n0.556763 0.642823 0.071097 O\n0.556533 0.856960 0.928921 O\n0.577796 0.603988 0.656742 O\n0.572473 0.895562 0.344054 O\n0.647085 0.338054 0.080520 O\n0.647442 0.162660 0.921374 O\n0.655577 0.072512 0.529430 O\n0.652599 0.434482 0.470712 O\n0.664322 0.232921 0.320520 O\n0.664136 0.272159 0.681547 O\n0.675583 0.514729 0.275838 O\n0.675184 0.992867 0.725802 O\n0.826565 0.013020 0.225728 O\n0.825264 0.482170 0.770622 O\n0.838391 0.731325 0.178349 O\n0.834937 0.766257 0.817933 O\n0.841289 0.560335 0.964624 O\n0.845252 0.932550 0.030350 O\n0.850003 0.662695 0.582464 O\n0.849073 0.835023 0.421856 O\n0.927172 0.103352 0.844859 O\n0.926327 0.395609 0.154979 O\n0.939873 0.143394 0.430921 O\n0.947070 0.360896 0.573693 O\n",
"nsites": 76,
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"elements": [
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"Fe",
"Sb",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Sb",
"density": 3.0404981323289166,
"density_atomic": 0.08148114732681647,
"volume": 932.7310978473108,
"volume_molar": 7.390839424297156,
"formula_full": "Li8 Fe7 Sb1 P12 O48",
"formula_reduced": "Li8Fe7Sb(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -566.65147562,
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