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{
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"results": [
{
"id": "mp-1287546",
"created_at": "2022-09-04T14:42:26.391894Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n5.680023 -0.005332 0.028947\n-2.815961 1.666935 5.028418\n0.009172 -9.843381 -0.046472\nLi Mn Co O\n2 2 6 16\ndirect\n0.750314 0.506696 0.262294 Li\n0.246203 0.492337 0.739763 Li\n0.999673 0.001625 0.001962 Mn\n0.500653 0.996775 0.497229 Mn\n0.751508 0.001962 0.250230 Co\n0.000597 0.998702 0.499523 Co\n0.248945 0.002229 0.251057 Co\n0.249215 0.998998 0.749409 Co\n0.499641 0.000862 0.000636 Co\n0.750278 0.998824 0.749435 Co\n0.591697 0.186040 0.864050 O\n0.095876 0.186007 0.364977 O\n0.408155 0.819071 0.132860 O\n0.907763 0.811622 0.637645 O\n0.657079 0.802394 0.380950 O\n0.157562 0.804377 0.881939 O\n0.907270 0.806046 0.134963 O\n0.402530 0.800434 0.636500 O\n0.150711 0.802100 0.379257 O\n0.649130 0.803920 0.882270 O\n0.849112 0.194223 0.620320 O\n0.351443 0.198829 0.117975 O\n0.096378 0.196436 0.862424 O\n0.593643 0.197113 0.365665 O\n0.343664 0.193704 0.620838 O\n0.840962 0.198674 0.115825 O\n",
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"formula_full": "Li2 Mn2 Co6 O16",
"formula_reduced": "LiMnCo3O8",
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"energy": -182.02712738,
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"spacegroup": 12
},
{
"id": "mp-1192824",
"created_at": "2022-09-04T14:42:26.393947Z",
"structure_string": "K2 Nb4 Cl22\n1.0\n7.050938 0.000000 0.000000\n0.314597 7.103365 0.000000\n3.369767 3.155837 17.049617\nK Nb Cl\n2 4 22\ndirect\n0.746966 0.747421 0.503414 K\n0.253034 0.252579 0.496586 K\n0.325059 0.822445 0.337827 Nb\n0.674941 0.177555 0.662173 Nb\n0.827431 0.326036 0.088747 Nb\n0.172569 0.673964 0.911253 Nb\n0.253725 0.772728 0.486268 Cl\n0.746275 0.227272 0.513732 Cl\n0.575258 0.027031 0.346090 Cl\n0.424742 0.972969 0.653910 Cl\n0.542222 0.556147 0.352271 Cl\n0.457778 0.443853 0.647729 Cl\n0.385969 0.860314 0.203018 Cl\n0.614031 0.139686 0.796982 Cl\n0.065147 0.606097 0.353413 Cl\n0.934853 0.393903 0.646587 Cl\n0.104010 0.083090 0.339937 Cl\n0.895990 0.916910 0.660063 Cl\n0.897427 0.024741 0.149990 Cl\n0.102573 0.975259 0.850010 Cl\n0.520198 0.376167 0.152770 Cl\n0.479802 0.623833 0.847230 Cl\n0.719243 0.215164 0.988277 Cl\n0.280757 0.784836 0.011723 Cl\n0.970138 0.476591 0.170100 Cl\n0.029862 0.523409 0.829900 Cl\n0.169338 0.338417 0.999416 Cl\n0.830662 0.661583 0.000584 Cl\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Nb",
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],
"chemical_system": "Cl-K-Nb",
"density": 2.391408322667831,
"density_atomic": 0.03278931748699147,
"volume": 853.9366521156916,
"volume_molar": 18.366166854156596,
"formula_full": "K2 Nb4 Cl22",
"formula_reduced": "KNb2Cl11",
"formula_anonymous": "AB2C11",
"energy": -134.56914686,
"energy_per_atom": -4.806040959285714,
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"energy_uncorrected": -121.06114686,
"band_gap": 2.1197,
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"total_magnetization": 0.0003675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.534000Z",
"spacegroup": 2
},
{
"id": "mp-1190023",
"created_at": "2022-09-04T14:42:26.401685Z",
"structure_string": "Li2 La4 Re2 O12\n1.0\n5.781291 0.000000 0.000000\n0.000000 5.563772 0.000000\n0.000000 5.476383 7.944750\nLi La Re O\n2 4 2 12\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.552457 0.734982 0.753078 La\n0.947543 0.734982 0.253078 La\n0.447543 0.265018 0.246922 La\n0.052457 0.265018 0.746922 La\n0.500000 0.000000 0.000000 Re\n0.000000 0.000000 0.500000 Re\n0.718379 0.239095 0.450425 O\n0.781621 0.239095 0.950425 O\n0.281621 0.760905 0.549575 O\n0.218379 0.760905 0.049575 O\n0.805659 0.666148 0.544531 O\n0.694341 0.666148 0.044531 O\n0.194341 0.333852 0.455469 O\n0.305659 0.333852 0.955469 O\n0.974474 0.846617 0.741282 O\n0.525526 0.846617 0.241282 O\n0.025526 0.153383 0.258718 O\n0.474474 0.153383 0.758718 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"La",
"Re",
"O"
],
"chemical_system": "La-Li-O-Re",
"density": 7.368066773190458,
"density_atomic": 0.07826284033688753,
"volume": 255.54912029653775,
"volume_molar": 7.694763867599615,
"formula_full": "Li2 La4 Re2 O12",
"formula_reduced": "LiLa2ReO6",
"formula_anonymous": "ABC2D6",
"energy": -168.18868438000004,
"energy_per_atom": -8.409434219000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -159.94468438,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:45.118000Z",
"spacegroup": 14
},
{
"id": "mp-1218759",
"created_at": "2022-09-04T14:42:27.263170Z",
"structure_string": "Sr2 Nd1 Tl1 Cu2 O7\n1.0\n3.859695 0.000000 0.000000\n0.000000 3.873027 0.000000\n0.000000 0.000000 12.314699\nSr Nd Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.490135 0.795452 Sr\n0.500000 0.490135 0.204548 Sr\n0.500000 0.499319 0.500000 Nd\n0.000000 0.926386 0.000000 Tl\n0.000000 0.998241 0.643997 Cu\n0.000000 0.998241 0.356003 Cu\n0.500000 0.999043 0.626430 O\n0.000000 0.498332 0.626869 O\n0.500000 0.999043 0.373570 O\n0.000000 0.498332 0.373131 O\n0.000000 0.997139 0.828307 O\n0.000000 0.997139 0.171693 O\n0.500000 0.539515 0.000000 O\n",
"nsites": 13,
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"elements": [
"Sr",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Cu-Nd-O-Sr-Tl",
"density": 6.882078568819595,
"density_atomic": 0.07061810174212992,
"volume": 184.088777229824,
"volume_molar": 8.527757913956023,
"formula_full": "Sr2 Nd1 Tl1 Cu2 O7",
"formula_reduced": "Sr2NdTlCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -82.21636144,
"energy_per_atom": -6.324335495384616,
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"energy_uncorrected": -77.40736144,
"band_gap": 0.0,
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"total_magnetization": 0.0026675,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.375000Z",
"spacegroup": 25
},
{
"id": "mp-643912",
"created_at": "2022-09-04T14:42:26.407317Z",
"structure_string": "Ca10 Ge6 H2\n1.0\n-3.869523 3.869523 7.296020\n3.869523 -3.869523 7.296020\n3.869523 3.869523 -7.296020\nCa Ge H\n10 6 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.518232 0.018232 0.834703 Ca\n0.183530 0.683530 0.165297 Ca\n0.018232 0.183530 0.500000 Ca\n0.683530 0.518232 0.500000 Ca\n0.481768 0.981768 0.165297 Ca\n0.816470 0.316470 0.834703 Ca\n0.981768 0.816470 0.500000 Ca\n0.316470 0.481768 0.500000 Ca\n0.250000 0.250000 0.000000 Ge\n0.750000 0.750000 0.000000 Ge\n0.882696 0.382696 0.265393 Ge\n0.117304 0.617304 0.734607 Ge\n0.382696 0.117304 0.500000 Ge\n0.617304 0.882696 0.500000 Ge\n0.250000 0.750000 0.500000 H\n0.750000 0.250000 0.500000 H\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ca",
"Ge",
"H"
],
"chemical_system": "Ca-Ge-H",
"density": 3.1868503106691914,
"density_atomic": 0.0411918818514625,
"volume": 436.9793073525462,
"volume_molar": 14.619727211579645,
"formula_full": "Ca10 Ge6 H2",
"formula_reduced": "Ca5Ge3H",
"formula_anonymous": "AB3C5",
"energy": -66.30700877000001,
"energy_per_atom": -3.683722709444445,
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"updated_at": "2021-11-28T01:35:48.272000Z",
"spacegroup": 140
},
{
"id": "mp-630851",
"created_at": "2022-09-04T14:42:26.409146Z",
"structure_string": "Cs6 Na2 Pb8\n1.0\n3.694419 -8.895242 0.000000\n3.694419 8.895242 0.000000\n0.000000 0.000000 11.361896\nCs Na Pb\n6 2 8\ndirect\n0.612021 0.387979 0.554183 Cs\n0.612021 0.387979 0.945817 Cs\n0.387979 0.612021 0.445817 Cs\n0.387979 0.612021 0.054183 Cs\n0.767287 0.232713 0.250000 Cs\n0.232713 0.767287 0.750000 Cs\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.272898 0.177277 0.250000 Pb\n0.827718 0.172282 0.885534 Pb\n0.827718 0.172282 0.614466 Pb\n0.177277 0.272898 0.750000 Pb\n0.727102 0.822723 0.750000 Pb\n0.172282 0.827718 0.385534 Pb\n0.822723 0.727102 0.250000 Pb\n0.172282 0.827718 0.114466 Pb\n",
"nsites": 16,
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"elements": [
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"Na",
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],
"chemical_system": "Cs-Na-Pb",
"density": 5.561349566274453,
"density_atomic": 0.02142571187536035,
"volume": 746.7663195079208,
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"formula_full": "Cs6 Na2 Pb8",
"formula_reduced": "Cs3NaPb4",
"formula_anonymous": "AB3C4",
"energy": -41.60478167,
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"spacegroup": 63
},
{
"id": "mp-1199783",
"created_at": "2022-09-04T14:42:26.410239Z",
"structure_string": "Re12 H12 C48 O48\n1.0\n12.661640 0.000000 0.000000\n0.000000 12.880403 0.000000\n0.000000 11.379330 13.343015\nRe H C O\n12 12 48 48\ndirect\n0.457750 0.774252 0.973625 Re\n0.042250 0.774252 0.473625 Re\n0.542250 0.225748 0.026375 Re\n0.957750 0.225748 0.526375 Re\n0.270417 0.847950 0.072645 Re\n0.229583 0.847950 0.572645 Re\n0.729583 0.152050 0.927355 Re\n0.770417 0.152050 0.427355 Re\n0.295150 0.178700 0.973627 Re\n0.204850 0.178700 0.473627 Re\n0.704850 0.821300 0.026373 Re\n0.795150 0.821300 0.526373 Re\n0.385679 0.887409 0.990016 H\n0.114321 0.887409 0.490016 H\n0.614321 0.112591 0.009984 H\n0.885679 0.112591 0.509984 H\n0.337281 0.995775 0.052178 H\n0.162719 0.995775 0.552178 H\n0.662719 0.004225 0.947822 H\n0.837281 0.004225 0.447822 H\n0.444036 0.187601 0.967609 H\n0.055964 0.187601 0.467609 H\n0.555964 0.812399 0.032391 H\n0.944036 0.812399 0.532391 H\n0.543503 0.680479 0.943366 C\n0.956497 0.680479 0.443366 C\n0.456497 0.319521 0.056634 C\n0.043503 0.319521 0.556634 C\n0.485715 0.954279 0.837827 C\n0.014285 0.954279 0.337827 C\n0.514285 0.045721 0.162173 C\n0.985715 0.045721 0.662173 C\n0.335414 0.750728 0.919235 C\n0.164586 0.750728 0.419235 C\n0.664586 0.249272 0.080765 C\n0.835414 0.249272 0.580765 C\n0.434311 0.596680 0.112148 C\n0.065689 0.596680 0.612148 C\n0.565689 0.403320 0.887852 C\n0.934311 0.403320 0.387852 C\n0.182473 0.955495 0.948368 C\n0.317527 0.955495 0.448368 C\n0.817527 0.044505 0.051632 C\n0.682473 0.044505 0.551632 C\n0.365079 0.744947 0.193187 C\n0.134921 0.744947 0.693187 C\n0.634921 0.255053 0.806813 C\n0.865079 0.255053 0.306813 C\n0.157957 0.838385 0.152201 C\n0.342043 0.838385 0.652201 C\n0.842043 0.161615 0.847799 C\n0.657957 0.161615 0.347799 C\n0.216569 0.681532 0.106670 C\n0.283431 0.681532 0.606670 C\n0.783431 0.318468 0.893330 C\n0.716569 0.318468 0.393330 C\n0.143574 0.166801 0.965394 C\n0.356426 0.166801 0.465394 C\n0.856426 0.833199 0.034606 C\n0.643574 0.833199 0.534606 C\n0.282041 0.373435 0.896763 C\n0.217959 0.373435 0.396763 C\n0.717959 0.626565 0.103237 C\n0.782041 0.626565 0.603237 C\n0.274416 0.139826 0.103065 C\n0.225584 0.139826 0.603065 C\n0.725584 0.860174 0.896935 C\n0.774416 0.860174 0.396935 C\n0.316009 0.213289 0.845461 C\n0.183991 0.213289 0.345461 C\n0.683991 0.786711 0.154539 C\n0.816009 0.786711 0.654539 C\n0.592850 0.622498 0.925167 O\n0.907150 0.622498 0.425167 O\n0.407150 0.377502 0.074833 O\n0.092850 0.377502 0.574833 O\n0.502626 0.056433 0.758601 O\n0.997374 0.056433 0.258601 O\n0.497374 0.943567 0.241399 O\n0.002626 0.943567 0.741399 O\n0.263967 0.739664 0.883321 O\n0.236033 0.739664 0.383321 O\n0.736033 0.260336 0.116679 O\n0.763967 0.260336 0.616679 O\n0.421300 0.493416 0.192157 O\n0.078700 0.493416 0.692157 O\n0.578700 0.506584 0.807843 O\n0.921300 0.506584 0.307843 O\n0.130969 0.017296 0.876699 O\n0.369031 0.017296 0.376699 O\n0.869031 0.982704 0.123301 O\n0.630969 0.982704 0.623301 O\n0.418960 0.684314 0.262913 O\n0.081040 0.684314 0.762913 O\n0.581040 0.315686 0.737087 O\n0.918960 0.315686 0.237087 O\n0.091331 0.827606 0.202608 O\n0.408669 0.827606 0.702608 O\n0.908669 0.172394 0.797392 O\n0.591331 0.172394 0.297392 O\n0.181507 0.582258 0.127498 O\n0.318493 0.582258 0.627498 O\n0.818493 0.417742 0.872502 O\n0.681507 0.417742 0.372502 O\n0.052270 0.163848 0.959355 O\n0.447730 0.163848 0.459355 O\n0.947730 0.836152 0.040645 O\n0.552270 0.836152 0.540645 O\n0.273309 0.490768 0.848634 O\n0.226691 0.490768 0.348634 O\n0.726691 0.509232 0.151366 O\n0.773309 0.509232 0.651366 O\n0.259770 0.119395 0.176863 O\n0.240230 0.119395 0.676863 O\n0.740230 0.880605 0.823137 O\n0.759770 0.880605 0.323137 O\n0.324460 0.235608 0.770513 O\n0.175540 0.235608 0.270513 O\n0.675540 0.764392 0.229487 O\n0.824460 0.764392 0.729487 O\n",
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"volume": 2176.0726321007833,
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"formula_full": "Re12 H12 C48 O48",
"formula_reduced": "ReH(CO)4",
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"energy": -979.61936645,
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},
{
"id": "mp-972062",
"created_at": "2022-09-04T14:42:26.422063Z",
"structure_string": "Yb1 Tm1 Hg2\n1.0\n0.000000 3.700248 3.700248\n3.700248 0.000000 3.700248\n3.700248 3.700248 0.000000\nYb Tm Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tm\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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}