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{
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"results": [
{
"id": "mp-767530",
"created_at": "2022-09-04T14:41:03.305258Z",
"structure_string": "Ba2 Na6 P2 C2 O14\n1.0\n7.646676 0.000000 0.000000\n0.000000 5.389836 0.000000\n0.000000 0.055077 9.706387\nBa Na P C O\n2 6 2 2 14\ndirect\n0.250000 0.239865 0.625319 Ba\n0.750000 0.760135 0.374681 Ba\n0.750000 0.243695 0.918472 Na\n0.976693 0.762535 0.753506 Na\n0.523307 0.762535 0.753506 Na\n0.476693 0.237465 0.246494 Na\n0.023307 0.237465 0.246494 Na\n0.250000 0.756305 0.081528 Na\n0.750000 0.295003 0.607449 P\n0.250000 0.704997 0.392551 P\n0.250000 0.266303 0.953361 C\n0.750000 0.733697 0.046639 C\n0.750000 0.715818 0.913052 O\n0.250000 0.047533 0.895740 O\n0.250000 0.469364 0.878418 O\n0.913917 0.180970 0.679084 O\n0.586083 0.180970 0.679084 O\n0.750000 0.581752 0.627251 O\n0.250000 0.752160 0.552520 O\n0.750000 0.247840 0.447480 O\n0.250000 0.418248 0.372749 O\n0.413917 0.819030 0.320916 O\n0.086083 0.819030 0.320916 O\n0.750000 0.530636 0.121582 O\n0.750000 0.952467 0.104260 O\n0.250000 0.284182 0.086948 O\n",
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"formula_full": "Ba2 Na6 P2 C2 O14",
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},
{
"id": "mp-979039",
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"structure_string": "Th3 Au1\n1.0\n4.858137 0.000000 0.000000\n0.000000 4.858137 0.000000\n0.000000 0.000000 4.858137\nTh Au\n3 1\ndirect\n0.000000 0.500000 0.500000 Th\n0.500000 0.000000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Au\n",
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"formula_full": "Th3 Au1",
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"energy": -26.03792073,
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"updated_at": "2021-11-28T01:35:11.264000Z",
"spacegroup": 221
},
{
"id": "mp-1043668",
"created_at": "2022-09-04T14:41:03.430236Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n5.312700 -3.437276 0.000000\n5.312700 3.437276 0.000000\n3.088809 0.000000 5.522582\nZn Sb O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.282309 0.742806 0.742806 O\n0.257194 0.257194 0.717691 O\n0.717691 0.257194 0.257194 O\n0.257194 0.717691 0.257194 O\n0.267044 0.267044 0.267044 O\n0.732956 0.732956 0.732956 O\n0.742806 0.282309 0.742806 O\n0.742806 0.742806 0.282309 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "O-Sb-Zn",
"density": 5.601956691024573,
"density_atomic": 0.06445275491709948,
"volume": 201.6981278258917,
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"formula_full": "Zn1 Sb4 O8",
"formula_reduced": "Zn(SbO2)4",
"formula_anonymous": "AB4C8",
"energy": -74.70145957,
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"updated_at": "2021-11-28T01:35:13.663000Z",
"spacegroup": 166
},
{
"id": "mp-569516",
"created_at": "2022-09-04T14:41:03.432235Z",
"structure_string": "Hf1 Ni5\n1.0\n0.000000 3.330502 3.330502\n3.330502 0.000000 3.330502\n3.330502 3.330502 0.000000\nHf Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Hf\n0.127485 0.624172 0.624172 Ni\n0.624172 0.127485 0.624172 Ni\n0.250000 0.250000 0.250000 Ni\n0.624172 0.624172 0.127485 Ni\n0.624172 0.624172 0.624172 Ni\n",
"nsites": 6,
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"elements": [
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"density": 10.606996786940172,
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"volume": 73.88547880209295,
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"formula_full": "Hf1 Ni5",
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"formula_anonymous": "AB5",
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"updated_at": "2021-11-28T01:35:21.015000Z",
"spacegroup": 216
},
{
"id": "mp-1048636",
"created_at": "2022-09-04T14:41:03.434844Z",
"structure_string": "Sr3 Mg1 Cr2 S2 O5\n1.0\n-1.983084 1.983084 13.533099\n1.983084 -1.983084 13.533099\n1.983084 1.983084 -13.533099\nSr Mg Cr S O\n3 1 2 2 5\ndirect\n0.500000 0.500000 0.000000 Sr\n0.637280 0.637280 0.000000 Sr\n0.362720 0.362720 0.000000 Sr\n0.750000 0.250000 0.500000 Mg\n0.070718 0.070718 0.000000 Cr\n0.929282 0.929282 0.000000 Cr\n0.192969 0.192969 0.000000 S\n0.807031 0.807031 0.000000 S\n0.079147 0.579147 0.500000 O\n0.579836 0.079836 0.500000 O\n0.920164 0.420164 0.500000 O\n0.420853 0.920853 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"density": 4.175361194994114,
"density_atomic": 0.06106661975717114,
"volume": 212.8822595993352,
"volume_molar": 9.861591789338906,
"formula_full": "Sr3 Mg1 Cr2 S2 O5",
"formula_reduced": "Sr3MgCr2S2O5",
"formula_anonymous": "AB2C2D3E5",
"energy": -90.95871481,
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"updated_at": "2021-11-28T01:35:09.901000Z",
"spacegroup": 119
},
{
"id": "mp-22515",
"created_at": "2022-09-04T14:41:03.558483Z",
"structure_string": "Rb2 Cu1 Pb1 N6 O12\n1.0\n0.000000 5.470190 5.470190\n5.470190 0.000000 5.470190\n5.470190 5.470190 0.000000\nRb Cu Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.797835 0.797835 0.202165 N\n0.202165 0.202165 0.797835 N\n0.797835 0.202165 0.202165 N\n0.202165 0.797835 0.797835 N\n0.202165 0.797835 0.202165 N\n0.797835 0.202165 0.797835 N\n0.648738 0.351262 0.844068 O\n0.155932 0.844068 0.351262 O\n0.351262 0.648738 0.155932 O\n0.648738 0.155932 0.351262 O\n0.155932 0.648738 0.844068 O\n0.844068 0.351262 0.155932 O\n0.155932 0.351262 0.648738 O\n0.648738 0.844068 0.155932 O\n0.844068 0.648738 0.351262 O\n0.351262 0.155932 0.844068 O\n0.351262 0.844068 0.648738 O\n0.844068 0.155932 0.648738 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"N",
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],
"chemical_system": "Cu-N-O-Pb-Rb",
"density": 3.640521908233954,
"density_atomic": 0.0672025033814487,
"volume": 327.36875701081567,
"volume_molar": 8.961185159751677,
"formula_full": "Rb2 Cu1 Pb1 N6 O12",
"formula_reduced": "Rb2CuPb(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -139.55299526,
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"updated_at": "2021-11-28T01:35:09.825000Z",
"spacegroup": 202
},
{
"id": "mp-1209916",
"created_at": "2022-09-04T14:41:03.589639Z",
"structure_string": "Nd4 Ta4 O18\n1.0\n0.000000 3.896056 0.000000\n6.162981 0.000000 -2.681430\n-6.476843 0.000000 -12.902495\nNd Ta O\n4 4 18\ndirect\n0.004066 0.009500 0.695020 Nd\n0.995934 0.990500 0.304980 Nd\n0.504066 0.490500 0.804980 Nd\n0.495934 0.509500 0.195020 Nd\n0.003312 0.267205 0.960937 Ta\n0.996688 0.732795 0.039063 Ta\n0.503312 0.232795 0.539063 Ta\n0.496688 0.767205 0.460937 Ta\n0.001135 0.577602 0.918917 O\n0.998865 0.422398 0.081083 O\n0.501135 0.922398 0.581083 O\n0.498865 0.077602 0.418917 O\n0.508243 0.841568 0.781005 O\n0.491757 0.158432 0.218995 O\n0.008243 0.658432 0.718995 O\n0.991757 0.341568 0.281005 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.502055 0.294149 0.951658 O\n0.497945 0.705851 0.048342 O\n0.002055 0.205851 0.548342 O\n0.997945 0.794149 0.451658 O\n0.003056 0.244054 0.823837 O\n0.996944 0.755946 0.176163 O\n0.503056 0.255946 0.676163 O\n0.496944 0.744054 0.323837 O\n",
"nsites": 26,
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],
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"density": 6.989118927462356,
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"volume": 377.4695128172083,
"volume_molar": 8.742978995360971,
"formula_full": "Nd4 Ta4 O18",
"formula_reduced": "Nd2Ta2O9",
"formula_anonymous": "A2B2C9",
"energy": -240.30993892,
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{
"id": "mp-865537",
"created_at": "2022-09-04T14:41:03.591880Z",
"structure_string": "Ti1 Mn1 Co2\n1.0\n0.000000 2.921167 2.921167\n2.921167 0.000000 2.921167\n2.921167 2.921167 0.000000\nTi Mn Co\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n",
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"volume": 49.85390171627393,
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"formula_full": "Ti1 Mn1 Co2",
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{
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"created_at": "2022-09-04T14:41:03.594168Z",
"structure_string": "Al3 H1\n1.0\n0.000000 3.084775 3.084775\n3.084775 0.000000 3.084775\n3.084775 3.084775 0.000000\nAl H\n3 1\ndirect\n0.750000 0.750000 0.750000 Al\n0.250000 0.250000 0.250000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 H\n",
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"formula_full": "Al3 H1",
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{
"id": "mp-971631",
"created_at": "2022-09-04T14:41:03.597898Z",
"structure_string": "Ga1 P1\n1.0\n2.565327 0.000000 0.000000\n0.000000 2.565327 0.000000\n0.000000 0.000000 5.250388\nGa P\n1 1\ndirect\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 P\n",
"nsites": 2,
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{
"id": "mp-768578",
"created_at": "2022-09-04T14:41:03.992860Z",
"structure_string": "Cd4 Co4 O12\n1.0\n-0.255546 -0.000345 5.125058\n5.054194 4.539325 0.790200\n-5.053972 4.539171 -0.790792\nCd Co O\n4 4 12\ndirect\n0.775262 0.175853 0.599237 Cd\n0.275380 0.400613 0.824079 Cd\n0.724652 0.599344 0.175897 Cd\n0.224833 0.824274 0.400814 Cd\n0.249610 0.258818 0.258693 Co\n0.250023 0.923402 0.923457 Co\n0.750178 0.741199 0.741262 Co\n0.749956 0.076590 0.076564 Co\n0.562657 0.011560 0.825866 O\n0.062755 0.174136 0.988466 O\n0.937250 0.825848 0.011561 O\n0.437296 0.988416 0.174091 O\n0.858631 0.487100 0.740590 O\n0.358713 0.259290 0.512899 O\n0.641373 0.740616 0.487059 O\n0.141407 0.512922 0.259454 O\n0.945793 0.099258 0.312725 O\n0.445695 0.687232 0.900696 O\n0.554381 0.312738 0.099307 O\n0.054156 0.900791 0.687282 O\n",
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"volume": 236.9893852503211,
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"formula_full": "Cd4 Co4 O12",
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{
"id": "mp-562404",
"created_at": "2022-09-04T14:41:03.305940Z",
"structure_string": "Li4 Co6 Se8 O24\n1.0\n9.346486 0.000000 0.000000\n0.000000 7.866819 0.000000\n0.000000 3.559991 7.477151\nLi Co Se O\n4 6 8 24\ndirect\n0.639058 0.075289 0.099337 Li\n0.360942 0.924711 0.900663 Li\n0.860942 0.575289 0.099337 Li\n0.139058 0.424711 0.900663 Li\n0.993682 0.171421 0.296547 Co\n0.006318 0.828579 0.703453 Co\n0.493682 0.328579 0.703453 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.506318 0.671421 0.296547 Co\n0.827477 0.735613 0.401193 Se\n0.684006 0.874686 0.824087 Se\n0.184006 0.625314 0.175913 Se\n0.315994 0.125314 0.175913 Se\n0.672523 0.235613 0.401193 Se\n0.327477 0.764387 0.598807 Se\n0.172523 0.264387 0.598807 Se\n0.815994 0.374686 0.824087 Se\n0.152775 0.815448 0.967696 O\n0.581810 0.262763 0.211041 O\n0.918190 0.762763 0.211041 O\n0.868247 0.921467 0.835101 O\n0.896328 0.553082 0.858344 O\n0.662212 0.836721 0.321774 O\n0.368247 0.578533 0.164899 O\n0.337788 0.163279 0.678226 O\n0.081810 0.237237 0.788959 O\n0.162212 0.663279 0.678226 O\n0.396328 0.946918 0.141656 O\n0.900561 0.908708 0.455923 O\n0.103672 0.446918 0.141656 O\n0.599439 0.408708 0.455923 O\n0.631753 0.421467 0.835101 O\n0.418190 0.737237 0.788959 O\n0.347225 0.315448 0.967696 O\n0.131753 0.078533 0.164899 O\n0.847225 0.184552 0.032304 O\n0.400561 0.591292 0.544077 O\n0.603672 0.053082 0.858344 O\n0.837788 0.336721 0.321774 O\n0.652775 0.684552 0.032304 O\n0.099439 0.091292 0.544077 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"Co",
"Se",
"O"
],
"chemical_system": "Co-Li-O-Se",
"density": 4.2195950903852175,
"density_atomic": 0.0763951206901788,
"volume": 549.773331340511,
"volume_molar": 7.882886636730184,
"formula_full": "Li4 Co6 Se8 O24",
"formula_reduced": "Li2Co3(SeO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -260.13865384,
"energy_per_atom": -6.193777472380953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.82265384,
"band_gap": 2.6422,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999273,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.871000Z",
"spacegroup": 14
}
]
}