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{
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"results": [
{
"id": "mp-1026415",
"created_at": "2022-09-04T14:44:17.781733Z",
"structure_string": "Mg14 Ti1 B1\n1.0\n6.303653 0.150970 0.000000\n-3.021083 5.232669 0.000000\n0.000000 0.000000 9.997308\nMg Ti B\n14 1 1\ndirect\n0.167740 0.333870 0.625000 Mg\n0.160874 0.830437 0.625000 Mg\n0.631663 0.303522 0.125000 Mg\n0.660954 0.334747 0.625000 Mg\n0.631663 0.828140 0.125000 Mg\n0.660954 0.826207 0.625000 Mg\n0.330083 0.164513 0.359462 Mg\n0.330083 0.164513 0.890538 Mg\n0.330083 0.665571 0.359462 Mg\n0.330083 0.665571 0.890538 Mg\n0.838950 0.169475 0.374688 Mg\n0.838950 0.169475 0.875312 Mg\n0.863919 0.681960 0.342778 Mg\n0.863919 0.681960 0.907222 Mg\n0.136007 0.318003 0.125000 Ti\n0.224075 0.862037 0.125000 B\n",
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"formula_full": "Mg14 Ti1 B1",
"formula_reduced": "Mg14TiB",
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"updated_at": "2021-11-28T01:36:28.755000Z",
"spacegroup": 38
},
{
"id": "mp-557531",
"created_at": "2022-09-04T14:44:17.785255Z",
"structure_string": "Pb4 S2 O8 F4\n1.0\n2.248614 7.276067 0.000000\n-2.248614 7.276067 0.000000\n0.000000 2.702811 8.322102\nPb S O F\n4 2 8 4\ndirect\n0.649704 0.658825 0.923999 Pb\n0.350296 0.341175 0.076001 Pb\n0.341175 0.350296 0.576001 Pb\n0.658825 0.649704 0.423999 Pb\n0.048692 0.951308 0.750000 S\n0.951308 0.048692 0.250000 S\n0.223877 0.954675 0.206318 O\n0.753307 0.243883 0.390038 O\n0.756117 0.246693 0.109962 O\n0.045325 0.776123 0.293682 O\n0.776123 0.045325 0.793682 O\n0.954675 0.223877 0.706318 O\n0.243883 0.753307 0.890038 O\n0.246693 0.756117 0.609962 O\n0.775900 0.729978 0.123313 F\n0.270022 0.224100 0.376687 F\n0.224100 0.270022 0.876687 F\n0.729978 0.775900 0.623313 F\n",
"nsites": 18,
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"elements": [
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"S",
"O",
"F"
],
"chemical_system": "F-O-Pb-S",
"density": 6.688811429626198,
"density_atomic": 0.06609945447405394,
"volume": 272.31692217770956,
"volume_molar": 9.110726870467404,
"formula_full": "Pb4 S2 O8 F4",
"formula_reduced": "Pb2S(O2F)2",
"formula_anonymous": "AB2C2D4",
"energy": -109.49334231,
"energy_per_atom": -6.082963461666667,
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"updated_at": "2021-11-28T01:36:36.068000Z",
"spacegroup": 15
},
{
"id": "mp-1016343",
"created_at": "2022-09-04T14:44:17.795002Z",
"structure_string": "Ba2 Sr2 Mg12\n1.0\n5.514253 0.000000 0.000000\n0.000000 7.232528 0.000000\n0.000000 0.000000 12.364497\nBa Sr Mg\n2 2 12\ndirect\n0.500000 0.500000 0.155293 Ba\n0.500000 0.000000 0.655293 Ba\n0.000000 0.500000 0.345994 Sr\n0.000000 0.000000 0.845994 Sr\n0.000000 0.231636 0.085268 Mg\n0.000000 0.768364 0.085268 Mg\n0.000000 0.500000 0.835986 Mg\n0.500000 0.257918 0.915369 Mg\n0.500000 0.742082 0.915369 Mg\n0.500000 0.500000 0.661454 Mg\n0.000000 0.731636 0.585268 Mg\n0.000000 0.268364 0.585268 Mg\n0.000000 0.000000 0.335986 Mg\n0.500000 0.757918 0.415369 Mg\n0.500000 0.242082 0.415369 Mg\n0.500000 0.000000 0.161454 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Sr",
"Mg"
],
"chemical_system": "Ba-Mg-Sr",
"density": 2.497115405795814,
"density_atomic": 0.03244641490246421,
"volume": 493.1207360843077,
"volume_molar": 18.560265527340697,
"formula_full": "Ba2 Sr2 Mg12",
"formula_reduced": "BaSrMg6",
"formula_anonymous": "ABC6",
"energy": -24.77852308,
"energy_per_atom": -1.5486576925,
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"updated_at": "2021-11-28T01:36:33.998000Z",
"spacegroup": 38
},
{
"id": "mp-686037",
"created_at": "2022-09-04T14:44:17.801242Z",
"structure_string": "U7 Cd3 O20\n1.0\n9.505160 3.297399 0.000000\n-9.505160 3.297399 0.000000\n0.000000 2.174929 6.172734\nU Cd O\n7 3 20\ndirect\n0.899716 0.100284 0.000000 U\n0.399187 0.600813 0.500000 U\n0.100284 0.899716 0.000000 U\n0.000000 0.000000 0.500000 U\n0.699492 0.300508 0.000000 U\n0.600813 0.399187 0.500000 U\n0.300508 0.699492 0.000000 U\n0.500000 0.500000 0.000000 Cd\n0.202414 0.797586 0.500000 Cd\n0.797586 0.202414 0.500000 Cd\n0.263994 0.468430 0.873640 O\n0.888685 0.888685 0.870225 O\n0.776904 0.969424 0.368552 O\n0.030576 0.223096 0.631448 O\n0.468430 0.263994 0.873640 O\n0.369174 0.369174 0.390106 O\n0.630826 0.630826 0.609894 O\n0.068806 0.670187 0.895210 O\n0.531570 0.736006 0.126360 O\n0.969424 0.776904 0.368552 O\n0.223096 0.030576 0.631448 O\n0.670187 0.068806 0.895210 O\n0.111315 0.111315 0.129775 O\n0.580692 0.191584 0.356724 O\n0.808416 0.419308 0.643276 O\n0.419308 0.808416 0.643276 O\n0.736006 0.531570 0.126360 O\n0.191584 0.580692 0.356724 O\n0.329813 0.931194 0.104790 O\n0.931194 0.329813 0.104790 O\n",
"nsites": 30,
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"elements": [
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"Cd",
"O"
],
"chemical_system": "Cd-O-U",
"density": 9.971005575796987,
"density_atomic": 0.0775323170442396,
"volume": 386.9354243970567,
"volume_molar": 7.767265302498045,
"formula_full": "U7 Cd3 O20",
"formula_reduced": "U7Cd3O20",
"formula_anonymous": "A3B7C20",
"energy": -278.10082694,
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"updated_at": "2021-11-28T01:36:34.436000Z",
"spacegroup": 12
},
{
"id": "mp-755206",
"created_at": "2022-09-04T14:44:17.777493Z",
"structure_string": "Ca2 Ti6 N2 O11\n1.0\n1.892671 7.460769 0.000000\n-1.892671 7.460769 0.000000\n0.000000 1.394700 9.211117\nCa Ti N O\n2 6 2 11\ndirect\n0.538519 0.538519 0.243804 Ca\n0.448904 0.448904 0.753581 Ca\n0.119243 0.119243 0.905541 Ti\n0.159518 0.159518 0.576458 Ti\n0.224387 0.224387 0.240994 Ti\n0.766538 0.766538 0.757172 Ti\n0.834000 0.834000 0.440955 Ti\n0.878380 0.878380 0.089212 Ti\n0.228262 0.228262 0.752139 N\n0.874252 0.874252 0.616302 N\n0.054149 0.054149 0.705592 O\n0.118637 0.118637 0.383620 O\n0.150292 0.150292 0.099887 O\n0.626629 0.626629 0.892251 O\n0.693483 0.693483 0.565640 O\n0.751496 0.751496 0.239233 O\n0.293701 0.293701 0.425412 O\n0.356086 0.356086 0.123190 O\n0.833037 0.833037 0.911226 O\n0.935027 0.935027 0.291577 O\n0.992912 0.992912 0.996486 O\n",
"nsites": 21,
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"elements": [
"Ca",
"Ti",
"N",
"O"
],
"chemical_system": "Ca-N-O-Ti",
"density": 3.6472166598967566,
"density_atomic": 0.0807269006473304,
"volume": 260.1363341290926,
"volume_molar": 7.459893432932321,
"formula_full": "Ca2 Ti6 N2 O11",
"formula_reduced": "Ca2Ti6N2O11",
"formula_anonymous": "A2B2C6D11",
"energy": -188.62288588,
"energy_per_atom": -8.982042184761905,
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"updated_at": "2021-11-28T01:36:31.066000Z",
"spacegroup": 8
},
{
"id": "mp-1219842",
"created_at": "2022-09-04T14:44:17.789146Z",
"structure_string": "Pr6 Si2 N6 O4\n1.0\n-6.741531 0.053511 0.000000\n-0.053511 6.741531 0.000000\n-3.397521 3.397521 -5.554142\nPr Si N O\n6 2 6 4\ndirect\n0.243115 0.256885 0.500000 Pr\n0.743115 0.756885 0.500000 Pr\n0.324140 0.175860 0.000000 Pr\n0.666612 0.833388 0.000000 Pr\n0.178990 0.675581 0.000000 Pr\n0.824419 0.321010 0.000000 Pr\n0.751223 0.244130 0.504647 Si\n0.255870 0.748777 0.495353 Si\n0.992041 0.207448 0.300511 N\n0.491477 0.990416 0.301625 N\n0.207958 0.706897 0.301625 N\n0.292552 0.507959 0.699489 N\n0.509584 0.008523 0.698375 N\n0.793103 0.292042 0.698375 N\n0.508663 0.506488 0.000000 O\n0.993512 0.991337 0.000000 O\n0.710268 0.486642 0.303090 O\n0.013358 0.789732 0.696910 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Si",
"N",
"O"
],
"chemical_system": "N-O-Pr-Si",
"density": 6.905400384950092,
"density_atomic": 0.07131252558203904,
"volume": 252.4100759731545,
"volume_molar": 8.44471670418128,
"formula_full": "Pr6 Si2 N6 O4",
"formula_reduced": "Pr3SiN3O2",
"formula_anonymous": "AB2C3D3",
"energy": -150.29366199999998,
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"updated_at": "2021-11-28T01:36:27.584000Z",
"spacegroup": 42
},
{
"id": "mp-1203598",
"created_at": "2022-09-04T14:44:17.793490Z",
"structure_string": "Cs4 Mo4 P8 H4 O36\n1.0\n14.662298 0.000000 0.000000\n0.000000 6.378746 0.000000\n0.000000 1.794867 9.967691\nCs Mo P H O\n4 4 8 4 36\ndirect\n0.329069 0.813592 0.332763 Cs\n0.829069 0.186408 0.167237 Cs\n0.670931 0.186408 0.667237 Cs\n0.170931 0.813592 0.832763 Cs\n0.037815 0.704048 0.223276 Mo\n0.537815 0.295952 0.276724 Mo\n0.962185 0.295952 0.776724 Mo\n0.462185 0.704048 0.723276 Mo\n0.373309 0.391059 0.014550 P\n0.873309 0.608941 0.485450 P\n0.626691 0.608941 0.985450 P\n0.126691 0.391059 0.514550 P\n0.408380 0.190639 0.783177 P\n0.908380 0.809361 0.716823 P\n0.591620 0.809361 0.216823 P\n0.091620 0.190639 0.283177 P\n0.265984 0.312900 0.599339 H\n0.765984 0.687100 0.900661 H\n0.734016 0.687100 0.400661 H\n0.234016 0.312900 0.099339 H\n0.095189 0.595160 0.425395 O\n0.595189 0.404840 0.074605 O\n0.904811 0.404840 0.574605 O\n0.404811 0.595160 0.925395 O\n0.088495 0.341497 0.655099 O\n0.588495 0.658503 0.844901 O\n0.911505 0.658503 0.344901 O\n0.411505 0.341497 0.155099 O\n0.266689 0.398121 0.017145 O\n0.766689 0.601879 0.482855 O\n0.733311 0.601879 0.982855 O\n0.233311 0.398121 0.517145 O\n0.101137 0.189702 0.442957 O\n0.601137 0.810298 0.057043 O\n0.898863 0.810298 0.557043 O\n0.398863 0.189702 0.942957 O\n0.030325 0.384785 0.226859 O\n0.530325 0.615215 0.273141 O\n0.969675 0.615215 0.773141 O\n0.469675 0.384785 0.726859 O\n0.183948 0.187771 0.220714 O\n0.683948 0.812229 0.279286 O\n0.816052 0.812229 0.779286 O\n0.316052 0.187771 0.720714 O\n0.467955 0.991795 0.780174 O\n0.967955 0.008205 0.719826 O\n0.532045 0.008205 0.219826 O\n0.032045 0.991795 0.280174 O\n0.352917 0.738587 0.656749 O\n0.852917 0.261413 0.843251 O\n0.647083 0.261413 0.343251 O\n0.147083 0.738587 0.156749 O\n0.032291 0.237791 0.915437 O\n0.532291 0.762209 0.584563 O\n0.967709 0.762209 0.084563 O\n0.467709 0.237791 0.415437 O\n",
"nsites": 56,
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"elements": [
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"P",
"H",
"O"
],
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"density": 3.10498801932609,
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"volume": 932.2489809260061,
"volume_molar": 10.025240333041008,
"formula_full": "Cs4 Mo4 P8 H4 O36",
"formula_reduced": "CsMoP2HO9",
"formula_anonymous": "ABCD2E9",
"energy": -413.48480305,
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"updated_at": "2021-11-28T01:36:42.950000Z",
"spacegroup": 14
},
{
"id": "mp-1667092",
"created_at": "2022-09-04T14:44:17.809769Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n2.883827 0.000188 -0.000558\n0.001313 29.054434 2.224958\n-0.000734 -0.215736 5.184123\nLi Mn Co O\n14 8 2 24\ndirect\n0.001245 0.082569 0.662889 Li\n0.999891 0.588282 0.684812 Li\n0.493193 0.326403 0.146071 Li\n0.499994 0.834023 0.167885 Li\n0.501805 0.083963 0.170041 Li\n0.500389 0.583106 0.164236 Li\n0.500590 0.004306 0.511437 Li\n0.500619 0.505402 0.492588 Li\n0.502162 0.162150 0.835643 Li\n0.500060 0.663398 0.822081 Li\n0.998440 0.249112 0.981276 Li\n0.999998 0.751323 0.986175 Li\n0.996995 0.415877 0.354685 Li\n0.999962 0.917672 0.351750 Li\n0.001201 0.503099 0.009387 Mn\n0.003633 0.163400 0.311202 Mn\n0.499708 0.250375 0.491236 Mn\n0.497796 0.417418 0.848049 Mn\n0.000511 0.004072 0.038644 Mn\n0.000070 0.662317 0.294648 Mn\n0.499857 0.748974 0.479145 Mn\n0.499857 0.917330 0.855443 Mn\n0.999980 0.833161 0.667395 Co\n0.997583 0.333371 0.671501 Co\n0.500381 0.461521 0.141358 O\n0.500442 0.964430 0.181638 O\n0.503333 0.203272 0.171978 O\n0.500013 0.701270 0.151224 O\n0.000790 0.039115 0.321484 O\n0.000567 0.535854 0.297028 O\n0.002494 0.128818 0.026688 O\n0.000083 0.626728 0.010718 O\n0.503657 0.129843 0.483086 O\n0.500109 0.628485 0.468562 O\n0.500502 0.037253 0.864847 O\n0.501352 0.536696 0.843096 O\n0.005258 0.209862 0.619239 O\n0.000017 0.707835 0.604603 O\n0.001446 0.456845 0.707884 O\n0.999942 0.957420 0.724775 O\n0.994749 0.381928 0.009615 O\n0.999859 0.878555 0.999190 O\n0.994533 0.288984 0.337658 O\n0.999895 0.786926 0.332295 O\n0.497581 0.291333 0.817778 O\n0.499803 0.794886 0.813550 O\n0.497480 0.380442 0.555034 O\n0.500174 0.870593 0.518455 O\n",
"nsites": 48,
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"elements": [
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"Mn",
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"O"
],
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"density": 3.9575787749907785,
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"volume": 435.75133081938196,
"volume_molar": 5.466991355315926,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.87748664000003,
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{
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