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{
"count": 146323,
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"results": [
{
"id": "mp-1234710",
"created_at": "2022-09-04T14:40:24.913728Z",
"structure_string": "K4 Mg1 Zn4 H16 Br12 O8\n1.0\n5.726215 0.013748 -4.991905\n0.220480 13.162056 0.186412\n-1.080587 0.248152 13.765877\nK Mg Zn H Br O\n4 1 4 16 12 8\ndirect\n0.290655 0.803794 0.009845 K\n0.675802 0.325075 0.488710 K\n0.764427 0.152229 0.002989 K\n0.283101 0.710813 0.503913 K\n0.795131 0.474172 0.267213 Mg\n0.483349 0.930756 0.750961 Zn\n0.485741 0.418421 0.754285 Zn\n0.519781 0.065416 0.258115 Zn\n0.551083 0.556561 0.308952 Zn\n0.778404 0.267917 0.785351 H\n0.202441 0.780214 0.711151 H\n0.287137 0.733964 0.243653 H\n0.785596 0.222565 0.295923 H\n0.927405 0.323871 0.930660 H\n0.036948 0.854251 0.570579 H\n0.102596 0.653038 0.137683 H\n0.954417 0.159245 0.440584 H\n0.940514 0.154837 0.745326 H\n0.070144 0.655192 0.740030 H\n0.094536 0.855070 0.241531 H\n0.884491 0.345438 0.170776 H\n0.655294 0.136599 0.642017 H\n0.365005 0.655614 0.851831 H\n0.372968 0.880916 0.363494 H\n0.589055 0.348333 0.067521 H\n0.224977 0.386266 0.505866 Br\n0.715162 0.903498 0.991638 Br\n0.695237 0.581067 0.541141 Br\n0.294258 0.098940 0.021055 Br\n0.292305 0.356208 0.826562 Br\n0.719179 0.898046 0.699511 Br\n0.816098 0.629427 0.165429 Br\n0.321858 0.083693 0.334930 Br\n0.276282 0.098083 0.668498 Br\n0.637856 0.584679 0.815063 Br\n0.737485 0.900782 0.332163 Br\n0.148231 0.359213 0.159025 Br\n0.207330 0.825140 0.651799 O\n0.760999 0.306378 0.839753 O\n0.780166 0.183358 0.355446 O\n0.264803 0.682476 0.183726 O\n0.215117 0.698626 0.807647 O\n0.776205 0.190812 0.683663 O\n0.747192 0.346395 0.168388 O\n0.260274 0.823652 0.322750 O\n",
"nsites": 45,
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"elements": [
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"Mg",
"Zn",
"H",
"Br",
"O"
],
"chemical_system": "Br-H-K-Mg-O-Zn",
"density": 2.656530411504891,
"density_atomic": 0.04658693684057676,
"volume": 965.9360123631361,
"volume_molar": 12.926672514675348,
"formula_full": "K4 Mg1 Zn4 H16 Br12 O8",
"formula_reduced": "K4MgZn4H16(Br3O2)4",
"formula_anonymous": "AB4C4D8E12F16",
"energy": -186.03451239,
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"energy_uncorrected": -174.13051239,
"band_gap": 2.1467,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.469000Z",
"spacegroup": 1
},
{
"id": "mp-1222954",
"created_at": "2022-09-04T14:40:24.919011Z",
"structure_string": "La4 Lu4 C12\n1.0\n-4.209008 4.209008 4.209008\n4.209008 -4.209008 4.209008\n4.209008 4.209008 -4.209008\nLa Lu C\n4 4 12\ndirect\n0.888978 0.888978 0.888978 La\n0.611022 0.500000 0.000000 La\n0.000000 0.611022 0.500000 La\n0.500000 0.000000 0.611022 La\n0.099708 0.500000 0.000000 Lu\n0.400292 0.400292 0.400292 Lu\n0.000000 0.099708 0.500000 Lu\n0.500000 0.000000 0.099708 Lu\n0.750000 0.439036 0.689036 C\n0.250000 0.060964 0.810964 C\n0.250000 0.220108 0.970108 C\n0.750000 0.279892 0.529892 C\n0.060964 0.810964 0.250000 C\n0.439036 0.689036 0.750000 C\n0.279892 0.529892 0.750000 C\n0.220108 0.970108 0.250000 C\n0.689036 0.750000 0.439036 C\n0.810964 0.250000 0.060964 C\n0.970108 0.250000 0.220108 C\n0.529892 0.750000 0.279892 C\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Lu",
"C"
],
"chemical_system": "C-La-Lu",
"density": 7.792188654112232,
"density_atomic": 0.06705493574970357,
"volume": 298.2629060246085,
"volume_molar": 8.980906017834222,
"formula_full": "La4 Lu4 C12",
"formula_reduced": "LaLuC3",
"formula_anonymous": "ABC3",
"energy": -151.58111326,
"energy_per_atom": -7.579055663,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0162796,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.191000Z",
"spacegroup": 199
},
{
"id": "mp-1183258",
"created_at": "2022-09-04T14:40:24.957629Z",
"structure_string": "Ac2 Th6\n1.0\n3.660249 -6.339737 0.000000\n3.660249 6.339737 0.000000\n0.000000 0.000000 6.011519\nAc Th\n2 6\ndirect\n0.333333 0.666667 0.750000 Ac\n0.666667 0.333333 0.250000 Ac\n0.161009 0.322018 0.250000 Th\n0.677982 0.838991 0.250000 Th\n0.161009 0.838991 0.250000 Th\n0.838991 0.677982 0.750000 Th\n0.322018 0.161009 0.750000 Th\n0.838991 0.161009 0.750000 Th\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ac",
"Th"
],
"chemical_system": "Ac-Th",
"density": 10.988500269030464,
"density_atomic": 0.028674370654459127,
"volume": 278.9947893330983,
"volume_molar": 21.001823658380808,
"formula_full": "Ac2 Th6",
"formula_reduced": "AcTh3",
"formula_anonymous": "AB3",
"energy": -51.66248547,
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"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0015907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.650000Z",
"spacegroup": 194
},
{
"id": "mp-1209285",
"created_at": "2022-09-04T14:40:24.969126Z",
"structure_string": "Pr4 Sb4 Ir4\n1.0\n4.606466 0.000000 0.000000\n0.000000 7.500691 0.000000\n0.000000 0.000000 8.029462\nPr Sb Ir\n4 4 4\ndirect\n0.250000 0.516834 0.190473 Pr\n0.750000 0.483166 0.809527 Pr\n0.750000 0.983166 0.690473 Pr\n0.250000 0.016834 0.309527 Pr\n0.250000 0.674050 0.587159 Sb\n0.750000 0.325950 0.412841 Sb\n0.750000 0.825950 0.087159 Sb\n0.250000 0.174050 0.912841 Sb\n0.250000 0.800264 0.908045 Ir\n0.750000 0.199736 0.091955 Ir\n0.750000 0.699736 0.408045 Ir\n0.250000 0.300264 0.591955 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Pr",
"Sb",
"Ir"
],
"chemical_system": "Ir-Pr-Sb",
"density": 10.89067452368065,
"density_atomic": 0.0432539380976797,
"volume": 277.4313860832876,
"volume_molar": 13.922757151962191,
"formula_full": "Pr4 Sb4 Ir4",
"formula_reduced": "PrSbIr",
"formula_anonymous": "ABC",
"energy": -81.18080473,
"energy_per_atom": -6.765067060833334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:54.119000Z",
"spacegroup": 62
},
{
"id": "mp-1033873",
"created_at": "2022-09-04T14:40:24.971103Z",
"structure_string": "Ba1 Mg14 C1 O16\n1.0\n8.754181 0.000000 0.000000\n0.000000 8.639559 0.000000\n0.000000 0.000000 4.493575\nBa Mg C O\n1 14 1 16\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n-0.000000 0.266349 0.500000 Mg\n-0.000000 0.733651 0.500000 Mg\n0.500000 0.252693 0.500000 Mg\n0.500000 0.747307 0.500000 Mg\n0.263690 0.000000 0.500000 Mg\n0.247773 0.500000 0.500000 Mg\n0.736310 0.000000 0.500000 Mg\n0.752227 0.500000 0.500000 Mg\n0.257053 0.260105 0.000000 Mg\n0.257053 0.739895 0.000000 Mg\n0.742947 0.260105 -0.000000 Mg\n0.742947 0.739895 0.000000 Mg\n-0.000000 0.500000 0.000000 C\n0.280171 0.000000 0.000000 O\n0.259500 0.500000 0.000000 O\n0.719829 0.000000 -0.000000 O\n0.740500 0.500000 -0.000000 O\n0.248332 0.250236 0.500000 O\n0.248332 0.749764 0.500000 O\n0.751668 0.250236 0.500000 O\n0.751668 0.749764 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.283487 -0.000000 O\n-0.000000 0.716513 0.000000 O\n0.500000 0.256807 0.000000 O\n0.500000 0.743193 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"C",
"O"
],
"chemical_system": "Ba-C-Mg-O",
"density": 3.642963323225164,
"density_atomic": 0.09415662587578276,
"volume": 339.85924731644883,
"volume_molar": 6.395875706022835,
"formula_full": "Ba1 Mg14 C1 O16",
"formula_reduced": "BaMg14CO16",
"formula_anonymous": "ABC14D16",
"energy": -193.89213597,
"energy_per_atom": -6.0591292490625,
"energy_above_hull": null,
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"energy_uncorrected": -182.90013597,
"band_gap": 0.8095999999999997,
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"updated_at": "2021-11-28T01:34:49.399000Z",
"spacegroup": 47
},
{
"id": "mp-636297",
"created_at": "2022-09-04T14:40:24.974392Z",
"structure_string": "Hf1 Ni1 Sn1\n1.0\n0.000000 3.209218 3.209218\n3.209218 0.000000 3.209218\n3.209218 3.209218 0.000000\nHf Ni Sn\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Hf",
"Ni",
"Sn"
],
"chemical_system": "Hf-Ni-Sn",
"density": 8.94007943550108,
"density_atomic": 0.04538304176315794,
"volume": 66.1039869397958,
"volume_molar": 13.269583804955067,
"formula_full": "Hf1 Ni1 Sn1",
"formula_reduced": "HfNiSn",
"formula_anonymous": "ABC",
"energy": -18.98656105,
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"energy_uncorrected": -18.98656105,
"band_gap": 0.0,
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"total_magnetization": 2.23e-05,
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"updated_at": "2021-11-28T01:34:56.689000Z",
"spacegroup": 216
},
{
"id": "mp-14131",
"created_at": "2022-09-04T14:40:24.981873Z",
"structure_string": "K8 Pd4 N16 O32\n1.0\n12.938218 0.000000 0.000000\n0.000000 7.916329 0.000000\n0.000000 1.256534 9.633378\nK Pd N O\n8 4 16 32\ndirect\n0.816957 0.350323 0.658408 K\n0.316957 0.149677 0.341592 K\n0.183043 0.649677 0.341592 K\n0.683043 0.850323 0.658408 K\n0.656926 0.084326 0.189081 K\n0.156926 0.415674 0.810919 K\n0.343074 0.915674 0.810919 K\n0.843074 0.584326 0.189081 K\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.000000 Pd\n0.521446 0.245569 0.580627 N\n0.636758 0.487629 0.394657 N\n0.136758 0.012371 0.605343 N\n0.363242 0.512371 0.605343 N\n0.863242 0.987629 0.394657 N\n0.021446 0.254431 0.419373 N\n0.478554 0.754431 0.419373 N\n0.978554 0.745569 0.580627 N\n0.933274 0.235315 0.007376 N\n0.433274 0.264685 0.992624 N\n0.066726 0.764685 0.992624 N\n0.566726 0.735315 0.007376 N\n0.372808 0.569133 0.108014 N\n0.872808 0.930867 0.891986 N\n0.627192 0.430867 0.891986 N\n0.127192 0.069133 0.108014 N\n0.892036 0.697220 0.627718 O\n0.392036 0.802780 0.372282 O\n0.107964 0.302780 0.372282 O\n0.607964 0.197220 0.627718 O\n0.786468 0.066750 0.432649 O\n0.286468 0.433250 0.567351 O\n0.213532 0.933250 0.567351 O\n0.644813 0.400565 0.296787 O\n0.713532 0.566750 0.432649 O\n0.855187 0.900565 0.296787 O\n0.355187 0.599435 0.703213 O\n0.144813 0.099435 0.703213 O\n0.323797 0.701845 0.066282 O\n0.823797 0.798155 0.933718 O\n0.676203 0.298155 0.933718 O\n0.176203 0.201845 0.066282 O\n0.344687 0.477116 0.216295 O\n0.844687 0.022884 0.783705 O\n0.655313 0.522884 0.783705 O\n0.155313 0.977116 0.216295 O\n0.549920 0.852405 0.910347 O\n0.049920 0.647595 0.089653 O\n0.450080 0.147595 0.089653 O\n0.950080 0.352405 0.910347 O\n0.623458 0.760117 0.106771 O\n0.123458 0.739883 0.893229 O\n0.376542 0.239883 0.893229 O\n0.876542 0.260117 0.106771 O\n0.051388 0.641570 0.580625 O\n0.551388 0.858430 0.419375 O\n0.948612 0.358430 0.419375 O\n0.448612 0.141570 0.580625 O\n",
"nsites": 60,
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"N",
"O"
],
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"density": 2.481606943788491,
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"volume": 986.6813087204249,
"volume_molar": 9.903222877292357,
"formula_full": "K8 Pd4 N16 O32",
"formula_reduced": "K2Pd(NO2)4",
"formula_anonymous": "AB2C4D8",
"energy": -385.85788079,
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"updated_at": "2021-11-28T01:34:49.605000Z",
"spacegroup": 14
},
{
"id": "mp-975384",
"created_at": "2022-09-04T14:40:24.986436Z",
"structure_string": "Rb1 Bi1 O3\n1.0\n4.335218 0.000000 0.000000\n0.000000 4.335218 0.000000\n0.000000 0.000000 4.335218\nRb Bi O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"Bi",
"O"
],
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"density": 6.9792519861019375,
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"volume": 81.47658610821,
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"formula_full": "Rb1 Bi1 O3",
"formula_reduced": "RbBiO3",
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"energy": -26.95259423,
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{
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