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{
"id": "mp-1176043",
"created_at": "2022-09-04T14:43:13.024994Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.032801 0.000000 0.000000\n-0.500817 6.005618 0.000000\n-0.202103 -0.197135 16.091303\nLi Mn Co O\n9 2 5 16\ndirect\n0.000091 0.501181 0.998782 Li\n0.499838 0.748609 0.126259 Li\n0.999033 0.998321 0.251440 Li\n0.499273 0.250846 0.874390 Li\n0.001153 0.000951 0.749203 Li\n0.502486 0.755547 0.622810 Li\n0.999254 0.499876 0.500339 Li\n0.498394 0.245288 0.376299 Li\n0.999881 0.999811 0.499876 Li\n0.000673 0.996530 0.999214 Mn\n0.500215 0.253338 0.126336 Mn\n0.001534 0.502639 0.252658 Co\n0.498747 0.761422 0.380467 Co\n0.498254 0.238298 0.620264 Co\n0.000753 0.501212 0.748196 Co\n0.503586 0.748213 0.873233 Co\n0.522007 0.755059 0.993122 O\n0.026737 0.006162 0.121430 O\n0.528998 0.264490 0.247293 O\n0.032191 0.509378 0.869018 O\n0.489535 0.260827 0.740283 O\n0.018548 0.019131 0.624885 O\n0.502834 0.745266 0.487803 O\n0.024204 0.515053 0.369683 O\n0.473291 0.242833 0.004092 O\n0.976687 0.496705 0.132133 O\n0.472113 0.736993 0.260367 O\n0.971761 0.986627 0.877607 O\n0.514594 0.736761 0.755373 O\n0.970664 0.488704 0.629721 O\n0.495922 0.253900 0.512475 O\n0.976747 0.980028 0.374946 O\n",
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"spacegroup": 1
},
{
"id": "mp-1206281",
"created_at": "2022-09-04T14:43:13.042013Z",
"structure_string": "Li2 Al2 Au2\n1.0\n-2.183916 -3.782654 0.000000\n-2.183916 3.782654 0.000000\n0.000000 0.000000 -5.539757\nLi Al Au\n2 2 2\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.000000 0.000000 0.000000 Au\n0.000000 0.000000 0.500000 Au\n",
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"density": 8.37778632494679,
"density_atomic": 0.06555381808336273,
"volume": 91.5278495658329,
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"formula_full": "Li2 Al2 Au2",
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"formula_anonymous": "ABC",
"energy": -19.90717154,
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"updated_at": "2021-11-28T01:36:11.283000Z",
"spacegroup": 194
},
{
"id": "mp-1174702",
"created_at": "2022-09-04T14:43:13.045558Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.950143 0.000000 0.000000\n-1.148230 9.705367 0.000000\n-0.478201 -4.217092 8.872226\nLi Mn Co O\n8 2 4 14\ndirect\n0.927786 0.865224 0.219291 Li\n0.203819 0.416334 0.351335 Li\n0.508643 0.006180 0.503325 Li\n0.782387 0.565260 0.639634 Li\n0.082226 0.147699 0.784621 Li\n0.360174 0.714264 0.927846 Li\n0.628520 0.283094 0.079750 Li\n0.586695 0.151609 0.284588 Li\n0.001549 0.008186 0.011287 Mn\n0.286571 0.569698 0.140639 Mn\n0.855789 0.712312 0.428900 Co\n0.138165 0.277745 0.558637 Co\n0.421375 0.856653 0.715888 Co\n0.718989 0.425046 0.852206 Co\n0.483228 0.936716 0.095262 O\n0.715141 0.506458 0.248724 O\n0.043271 0.092355 0.415746 O\n0.317564 0.652333 0.530349 O\n0.580814 0.224847 0.679638 O\n0.879634 0.798512 0.821882 O\n0.195035 0.367833 0.961316 O\n0.401072 0.777226 0.322105 O\n0.702479 0.352405 0.474013 O\n0.968781 0.920853 0.615433 O\n0.238349 0.478289 0.738328 O\n0.510558 0.060786 0.905109 O\n0.861202 0.632925 0.028328 O\n0.100185 0.199155 0.165819 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.086304722543145,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.54875528,
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"spacegroup": 1
},
{
"id": "mp-1183459",
"created_at": "2022-09-04T14:43:13.061763Z",
"structure_string": "Ca2 Zn1 Cd1\n1.0\n0.000000 3.770265 3.770265\n3.770265 0.000000 3.770265\n3.770265 3.770265 0.000000\nCa Zn Cd\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.9965272360906994,
"density_atomic": 0.03731765679788695,
"volume": 107.18786609952674,
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"formula_full": "Ca2 Zn1 Cd1",
"formula_reduced": "Ca2ZnCd",
"formula_anonymous": "ABC2",
"energy": -7.34651367,
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"updated_at": "2021-11-28T01:36:03.051000Z",
"spacegroup": 225
},
{
"id": "mp-989515",
"created_at": "2022-09-04T14:43:13.079556Z",
"structure_string": "La1 Mo1 N3\n1.0\n3.898316 0.000000 0.000000\n0.000000 3.898316 0.000000\n0.000000 0.000000 4.659750\nLa Mo N\n1 1 3\ndirect\n0.500000 0.500000 0.362882 La\n0.000000 0.000000 0.806001 Mo\n0.000000 0.500000 0.689366 N\n0.000000 0.000000 0.188664 N\n0.500000 0.000000 0.689366 N\n",
"nsites": 5,
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"elements": [
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],
"chemical_system": "La-Mo-N",
"density": 6.492341434861131,
"density_atomic": 0.07060790187134042,
"volume": 70.81360396618,
"volume_molar": 8.528989816144605,
"formula_full": "La1 Mo1 N3",
"formula_reduced": "LaMoN3",
"formula_anonymous": "ABC3",
"energy": -46.15590365,
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"updated_at": "2021-11-28T01:35:56.100000Z",
"spacegroup": 99
},
{
"id": "mp-1210246",
"created_at": "2022-09-04T14:43:13.109336Z",
"structure_string": "Na2 Mo6 Se8\n1.0\n7.062933 0.000000 0.000000\n-1.309237 6.978442 0.000000\n-0.130978 -0.353157 7.118140\nNa Mo Se\n2 6 8\ndirect\n0.907462 0.669033 0.944450 Na\n0.092538 0.330967 0.055550 Na\n0.250373 0.893604 0.555968 Mo\n0.749627 0.106396 0.444032 Mo\n0.538048 0.744014 0.409886 Mo\n0.461952 0.255986 0.590114 Mo\n0.588015 0.953301 0.749506 Mo\n0.411985 0.046699 0.250494 Mo\n0.785948 0.293909 0.766030 Se\n0.214052 0.706091 0.233970 Se\n0.701417 0.911944 0.121621 Se\n0.298583 0.088056 0.878379 Se\n0.856222 0.804260 0.589408 Se\n0.143778 0.195740 0.410592 Se\n0.378955 0.612871 0.719539 Se\n0.621045 0.387129 0.280461 Se\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Mo-Na-Se",
"density": 5.931900968285826,
"density_atomic": 0.04560473089622207,
"volume": 350.8407940485282,
"volume_molar": 13.205079038190044,
"formula_full": "Na2 Mo6 Se8",
"formula_reduced": "NaMo3Se4",
"formula_anonymous": "AB3C4",
"energy": -109.30664061,
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"updated_at": "2021-11-28T01:36:09.451000Z",
"spacegroup": 2
},
{
"id": "mp-1103698",
"created_at": "2022-09-04T14:43:12.920427Z",
"structure_string": "K1 Cu2 S2 O10\n1.0\n3.071997 4.641870 0.000000\n-3.071997 4.641870 0.000000\n0.000000 4.381267 7.466952\nK Cu S O\n1 2 2 10\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.065207 0.065207 0.727728 S\n0.934793 0.934793 0.272272 S\n0.164183 0.164183 0.816356 O\n0.835817 0.835817 0.183644 O\n0.165671 0.165671 0.532696 O\n0.834329 0.834329 0.467304 O\n0.750687 0.159151 0.780517 O\n0.159151 0.750687 0.780517 O\n0.249313 0.840849 0.219483 O\n0.840849 0.249313 0.219483 O\n0.329894 0.329894 0.034519 O\n0.670106 0.670106 0.965481 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Cu",
"S",
"O"
],
"chemical_system": "Cu-K-O-S",
"density": 3.04352199330484,
"density_atomic": 0.07043753401875667,
"volume": 212.95464426687167,
"volume_molar": 8.549618955138856,
"formula_full": "K1 Cu2 S2 O10",
"formula_reduced": "KCu2(SO5)2",
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"energy": -89.54808649,
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"spacegroup": 12
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{
"id": "mp-1214614",
"created_at": "2022-09-04T14:43:12.997638Z",
"structure_string": "Ba8 Ga6 Ge40\n1.0\n11.048584 0.000000 0.000000\n0.000000 11.048584 0.000000\n0.000000 0.000000 11.048584\nBa Ga Ge\n8 6 40\ndirect\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.500000 0.000000 Ga\n0.750000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.000000 0.750000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.500000 0.000000 0.750000 Ga\n0.000000 0.118615 0.308618 Ge\n0.000000 0.881385 0.691382 Ge\n0.000000 0.881385 0.308618 Ge\n0.000000 0.118615 0.691382 Ge\n0.308618 0.000000 0.118615 Ge\n0.618615 0.500000 0.191382 Ge\n0.691382 0.000000 0.881385 Ge\n0.381385 0.500000 0.808618 Ge\n0.308618 0.000000 0.881385 Ge\n0.381385 0.500000 0.191382 Ge\n0.691382 0.000000 0.118615 Ge\n0.618615 0.500000 0.808618 Ge\n0.118615 0.308618 0.000000 Ge\n0.500000 0.808618 0.381385 Ge\n0.881385 0.691382 0.000000 Ge\n0.500000 0.191382 0.618615 Ge\n0.118615 0.691382 0.000000 Ge\n0.500000 0.191382 0.381385 Ge\n0.881385 0.308618 0.000000 Ge\n0.500000 0.808618 0.618615 Ge\n0.191382 0.618615 0.500000 Ge\n0.808618 0.381385 0.500000 Ge\n0.191382 0.381385 0.500000 Ge\n0.808618 0.618615 0.500000 Ge\n0.184561 0.184561 0.184561 Ge\n0.815439 0.815439 0.815439 Ge\n0.815439 0.815439 0.184561 Ge\n0.815439 0.184561 0.815439 Ge\n0.684561 0.684561 0.315439 Ge\n0.184561 0.184561 0.815439 Ge\n0.184561 0.815439 0.184561 Ge\n0.315439 0.315439 0.684561 Ge\n0.184561 0.815439 0.815439 Ge\n0.315439 0.315439 0.315439 Ge\n0.815439 0.184561 0.184561 Ge\n0.684561 0.684561 0.684561 Ge\n0.684561 0.315439 0.684561 Ge\n0.315439 0.684561 0.315439 Ge\n0.315439 0.684561 0.684561 Ge\n0.684561 0.315439 0.315439 Ge\n",
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"volume": 1348.7140000447673,
"volume_molar": 15.041010283800436,
"formula_full": "Ba8 Ga6 Ge40",
"formula_reduced": "Ba4Ga3Ge20",
"formula_anonymous": "A3B4C20",
"energy": -226.95579539,
"energy_per_atom": -4.202885099814814,
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"updated_at": "2021-11-28T01:36:02.934000Z",
"spacegroup": 223
},
{
"id": "mp-773500",
"created_at": "2022-09-04T14:43:13.160787Z",
"structure_string": "Li2 Mn2 Cu2 O8\n1.0\n-2.885333 2.925748 4.223729\n2.885333 -2.925748 4.223729\n2.885333 2.925748 -4.223729\nLi Mn Cu O\n2 2 2 8\ndirect\n0.129308 0.379308 0.750000 Li\n0.870692 0.620692 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.272107 0.795038 0.022931 O\n0.281514 0.250842 0.030672 O\n0.720170 0.250842 0.469328 O\n0.272107 0.249176 0.477069 O\n0.727893 0.750824 0.522931 O\n0.718486 0.749158 0.969328 O\n0.279830 0.749158 0.530672 O\n0.727893 0.204962 0.977069 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.410848011552179,
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"volume": 142.62277970013983,
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"formula_full": "Li2 Mn2 Cu2 O8",
"formula_reduced": "LiMnCuO4",
"formula_anonymous": "ABCD4",
"energy": -92.77926027,
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{
"id": "mp-758803",
"created_at": "2022-09-04T14:43:13.163438Z",
"structure_string": "Li6 Ni10 O20\n1.0\n6.470799 0.000000 0.000000\n0.180769 7.480297 0.000000\n0.329854 3.011827 6.936066\nLi Ni O\n6 10 20\ndirect\n0.695476 0.805509 0.308374 Li\n0.397769 0.611361 0.599193 Li\n0.104366 0.396342 0.895611 Li\n0.899872 0.615161 0.097637 Li\n0.310865 0.172734 0.690192 Li\n0.793729 0.197896 0.212025 Li\n0.600211 0.896618 0.903476 Ni\n0.102286 0.900119 0.400417 Ni\n0.801620 0.700445 0.701738 Ni\n0.500594 0.501161 0.000767 Ni\n0.295696 0.699367 0.197781 Ni\n0.995433 0.499308 0.498093 Ni\n0.700657 0.297777 0.802044 Ni\n0.203711 0.304022 0.298384 Ni\n0.900335 0.100537 0.600822 Ni\n0.397136 0.101986 0.098646 Ni\n0.328037 0.955030 0.958232 O\n0.872175 0.840601 0.845231 O\n0.831472 0.955365 0.457036 O\n0.523055 0.735203 0.777971 O\n0.371275 0.839416 0.339974 O\n0.079366 0.637714 0.640621 O\n0.011173 0.730963 0.277920 O\n0.774630 0.440724 0.949135 O\n0.723748 0.560475 0.557060 O\n0.581538 0.661816 0.124788 O\n0.423676 0.362692 0.854043 O\n0.268935 0.443808 0.446898 O\n0.224338 0.537950 0.072239 O\n0.978579 0.266579 0.722321 O\n0.929773 0.360623 0.347928 O\n0.623123 0.131378 0.683869 O\n0.478804 0.265365 0.222399 O\n0.177977 0.074152 0.519119 O\n0.122559 0.163843 0.157059 O\n0.670648 0.039484 0.048346 O\n",
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"elements": [
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],
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"volume": 335.7298591677846,
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"formula_full": "Li6 Ni10 O20",
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},
{
"id": "mp-15885",
"created_at": "2022-09-04T14:43:13.170370Z",
"structure_string": "Li4 U2 S6\n1.0\n5.766019 3.334084 0.000000\n-5.766019 3.334084 0.000000\n0.000000 2.224756 6.144378\nLi U S\n4 2 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.835102 0.164898 0.500000 Li\n0.164898 0.835102 0.500000 Li\n0.666639 0.333361 0.000000 U\n0.333361 0.666639 0.000000 U\n0.255975 0.255975 0.251284 S\n0.421485 0.082778 0.751831 S\n0.082778 0.421485 0.751831 S\n0.744025 0.744025 0.748716 S\n0.578515 0.917222 0.248169 S\n0.917222 0.578515 0.248169 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"U",
"S"
],
"chemical_system": "Li-S-U",
"density": 4.893616840975583,
"density_atomic": 0.05079497119490856,
"volume": 236.24385874645048,
"volume_molar": 11.85578142547235,
"formula_full": "Li4 U2 S6",
"formula_reduced": "Li2US3",
"formula_anonymous": "AB2C3",
"energy": -74.77808813,
"energy_per_atom": -6.231507344166666,
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"updated_at": "2021-11-28T01:36:14.240000Z",
"spacegroup": 12
},
{
"id": "mp-1096170",
"created_at": "2022-09-04T14:43:13.159255Z",
"structure_string": "Ta1 Si1 Ru2\n1.0\n-4.470655 5.320188 7.522882\n4.470655 -5.320188 7.522882\n4.470655 5.320188 -7.522882\nTa Si Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Si\n0.000000 0.253084 0.253084 Ru\n0.000000 0.746916 0.746916 Ru\n",
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"nelements": 3,
"elements": [
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"Ru"
],
"chemical_system": "Ru-Si-Ta",
"density": 0.9539633948120307,
"density_atomic": 0.005588787723009518,
"volume": 715.7187208116095,
"volume_molar": 107.75397203236635,
"formula_full": "Ta1 Si1 Ru2",
"formula_reduced": "TaSiRu2",
"formula_anonymous": "ABC2",
"energy": -22.75632008,
"energy_per_atom": -5.68908002,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:10.657000Z",
"spacegroup": 71
}
]
}