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{
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"results": [
{
"id": "mp-20518",
"created_at": "2022-09-04T14:44:16.894842Z",
"structure_string": "Lu8 Co2 B26\n1.0\n7.203177 0.000000 0.000000\n0.000000 7.203177 0.000000\n0.000000 0.000000 6.749495\nLu Co B\n8 2 26\ndirect\n0.185127 0.318384 0.000000 Lu\n0.314873 0.818384 0.500000 Lu\n0.685127 0.181616 0.500000 Lu\n0.814873 0.681616 0.000000 Lu\n0.318384 0.814873 0.000000 Lu\n0.681616 0.185127 0.000000 Lu\n0.181616 0.314873 0.500000 Lu\n0.818384 0.685127 0.500000 Lu\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.671207 0.461052 0.245530 B\n0.410047 0.089953 0.250000 B\n0.828793 0.961052 0.745530 B\n0.461052 0.328793 0.754470 B\n0.538948 0.671207 0.245530 B\n0.910047 0.410047 0.750000 B\n0.828793 0.961052 0.254470 B\n0.961052 0.171207 0.254470 B\n0.589953 0.910047 0.250000 B\n0.038948 0.828793 0.254470 B\n0.038948 0.828793 0.745530 B\n0.328793 0.538948 0.245530 B\n0.089953 0.589953 0.750000 B\n0.961052 0.171207 0.745530 B\n0.089953 0.589953 0.250000 B\n0.500000 0.500000 0.000000 B\n0.410047 0.089953 0.750000 B\n0.589953 0.910047 0.750000 B\n0.910047 0.410047 0.250000 B\n0.328793 0.538948 0.754470 B\n0.671207 0.461052 0.754470 B\n0.461052 0.328793 0.245530 B\n0.171207 0.038948 0.254470 B\n0.171207 0.038948 0.745530 B\n0.538948 0.671207 0.754470 B\n0.000000 0.000000 0.500000 B\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Lu",
"Co",
"B"
],
"chemical_system": "B-Co-Lu",
"density": 8.528753759483841,
"density_atomic": 0.10279761709757015,
"volume": 350.20267022172965,
"volume_molar": 5.858249373897544,
"formula_full": "Lu8 Co2 B26",
"formula_reduced": "Lu4CoB13",
"formula_anonymous": "AB4C13",
"energy": -243.08871923,
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"energy_uncorrected": -243.08871923,
"band_gap": 0.0,
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"total_magnetization": 0.0004856,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.922000Z",
"spacegroup": 128
},
{
"id": "mp-631488",
"created_at": "2022-09-04T14:44:16.905476Z",
"structure_string": "Ni1 Ru1 Br2\n1.0\n0.000000 3.216152 3.216152\n3.216152 0.000000 3.216152\n3.216152 3.216152 0.000000\nNi Ru Br\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ru\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n",
"nsites": 4,
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"elements": [
"Ni",
"Ru",
"Br"
],
"chemical_system": "Br-Ni-Ru",
"density": 7.975856088204423,
"density_atomic": 0.06012018354742477,
"volume": 66.53339634009382,
"volume_molar": 10.016836950022844,
"formula_full": "Ni1 Ru1 Br2",
"formula_reduced": "NiRuBr2",
"formula_anonymous": "ABC2",
"energy": -16.19878809,
"energy_per_atom": -4.0496970225,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -15.13078809,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.9e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.717000Z",
"spacegroup": 225
},
{
"id": "mp-29599",
"created_at": "2022-09-04T14:44:16.782765Z",
"structure_string": "Re12 S28 Br28\n1.0\n4.987569 -8.638722 0.000000\n4.987569 8.638722 0.000000\n0.000000 0.000000 26.022579\nRe S Br\n12 28 28\ndirect\n0.632623 0.471541 0.669184 Re\n0.528459 0.161081 0.669184 Re\n0.838919 0.367377 0.669184 Re\n0.471541 0.632623 0.169184 Re\n0.161081 0.528459 0.169184 Re\n0.367377 0.838919 0.169184 Re\n0.857493 0.027389 0.425058 Re\n0.972611 0.830104 0.425058 Re\n0.169896 0.142507 0.425058 Re\n0.027389 0.857493 0.925058 Re\n0.830104 0.972611 0.925058 Re\n0.142507 0.169896 0.925058 Re\n0.032122 0.197489 0.361311 S\n0.356951 0.272203 0.662872 S\n0.727797 0.084748 0.662872 S\n0.915252 0.643049 0.662872 S\n0.272203 0.356951 0.162872 S\n0.084748 0.727797 0.162872 S\n0.643049 0.915252 0.162872 S\n0.466786 0.293811 0.732882 S\n0.706189 0.172975 0.732882 S\n0.827025 0.533214 0.732882 S\n0.293811 0.466786 0.232882 S\n0.172975 0.706189 0.232882 S\n0.000000 0.000000 0.992337 S\n0.000000 0.000000 0.492337 S\n0.197489 0.032122 0.861311 S\n0.967878 0.165367 0.861311 S\n0.834633 0.802511 0.861311 S\n0.533214 0.827025 0.232882 S\n0.165367 0.967878 0.361311 S\n0.802511 0.834633 0.361311 S\n0.305733 0.049573 0.931306 S\n0.950427 0.256160 0.931306 S\n0.743840 0.694267 0.931306 S\n0.049573 0.305733 0.431306 S\n0.256160 0.950427 0.431306 S\n0.694267 0.743840 0.431306 S\n0.333333 0.666667 0.101701 S\n0.666667 0.333333 0.601701 S\n0.982945 0.386826 0.093642 Br\n0.613174 0.596120 0.093642 Br\n0.017055 0.403880 0.593642 Br\n0.386826 0.982945 0.593642 Br\n0.596120 0.613174 0.593642 Br\n0.416402 0.078981 0.220502 Br\n0.921019 0.337421 0.220502 Br\n0.662579 0.583598 0.220502 Br\n0.078981 0.416402 0.720502 Br\n0.337421 0.921019 0.720502 Br\n0.583598 0.662579 0.720502 Br\n0.333333 0.666667 0.315048 Br\n0.335996 0.410815 0.875051 Br\n0.589185 0.925181 0.875051 Br\n0.074819 0.664004 0.875051 Br\n0.410815 0.335996 0.375051 Br\n0.925181 0.589185 0.375051 Br\n0.664004 0.074819 0.375051 Br\n0.293671 0.338934 0.001611 Br\n0.661066 0.954736 0.001611 Br\n0.045264 0.706329 0.001611 Br\n0.338934 0.293671 0.501611 Br\n0.954736 0.661066 0.501611 Br\n0.706329 0.045264 0.501611 Br\n0.000000 0.000000 0.778886 Br\n0.000000 0.000000 0.278886 Br\n0.403880 0.017055 0.093642 Br\n0.666667 0.333333 0.815048 Br\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Re",
"S",
"Br"
],
"chemical_system": "Br-Re-S",
"density": 3.976249062958257,
"density_atomic": 0.03032425682267577,
"volume": 2242.429234049726,
"volume_molar": 19.859153664391815,
"formula_full": "Re12 S28 Br28",
"formula_reduced": "Re3(SBr)7",
"formula_anonymous": "A3B7C7",
"energy": -364.4476895,
"energy_per_atom": -5.359524845588235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -335.4116895,
"band_gap": 1.3261,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.840000Z",
"spacegroup": 159
},
{
"id": "mp-1247",
"created_at": "2022-09-04T14:44:16.792770Z",
"structure_string": "Sb8 Ir4\n1.0\n6.639613 0.000000 0.000000\n0.000000 6.693588 0.000000\n0.000000 2.863819 6.161753\nSb Ir\n8 4\ndirect\n0.134971 0.149073 0.121161 Sb\n0.634971 0.850927 0.378839 Sb\n0.865029 0.850927 0.878839 Sb\n0.365029 0.149073 0.621161 Sb\n0.637446 0.344606 0.821298 Sb\n0.137446 0.655394 0.678702 Sb\n0.362554 0.655394 0.178702 Sb\n0.862554 0.344606 0.321298 Sb\n0.499018 0.271693 0.208930 Ir\n0.999018 0.728307 0.291070 Ir\n0.500982 0.728307 0.791070 Ir\n0.000982 0.271693 0.708930 Ir\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sb",
"Ir"
],
"chemical_system": "Ir-Sb",
"density": 10.568844268146416,
"density_atomic": 0.0438202869221287,
"volume": 273.84576512072425,
"volume_molar": 13.742814534057496,
"formula_full": "Sb8 Ir4",
"formula_reduced": "Sb2Ir",
"formula_anonymous": "AB2",
"energy": -74.49358833,
"energy_per_atom": -6.207799027499999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -72.95758833,
"band_gap": 0.5099,
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"is_magnetic": false,
"total_magnetization": 6.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.343000Z",
"spacegroup": 14
},
{
"id": "mp-542565",
"created_at": "2022-09-04T14:44:17.076505Z",
"structure_string": "Nd6 Sb10 Pd12\n1.0\n4.494446 0.000000 0.000000\n0.000000 10.126235 0.000000\n0.000000 0.000000 13.591793\nNd Sb Pd\n6 10 12\ndirect\n0.000000 0.243398 0.000000 Nd\n0.500000 0.756602 0.500000 Nd\n0.000000 0.245049 0.323512 Nd\n0.500000 0.754951 0.176488 Nd\n0.000000 0.245049 0.676488 Nd\n0.500000 0.754951 0.823512 Nd\n0.000000 0.523819 0.126367 Sb\n0.500000 0.476181 0.373633 Sb\n0.000000 0.523819 0.873633 Sb\n0.500000 0.476181 0.626367 Sb\n0.000000 0.862766 0.337295 Sb\n0.500000 0.137234 0.162705 Sb\n0.000000 0.862766 0.662705 Sb\n0.500000 0.137234 0.837295 Sb\n0.000000 0.826876 0.000000 Sb\n0.500000 0.173124 0.500000 Sb\n0.000000 0.990268 0.159954 Pd\n0.500000 0.009732 0.340046 Pd\n0.000000 0.990268 0.840046 Pd\n0.500000 0.009732 0.659954 Pd\n0.500000 0.981453 0.000000 Pd\n0.000000 0.018547 0.500000 Pd\n0.000000 0.602668 0.317762 Pd\n0.500000 0.397332 0.182238 Pd\n0.000000 0.602668 0.682238 Pd\n0.500000 0.397332 0.817762 Pd\n0.500000 0.527534 0.000000 Pd\n0.000000 0.472466 0.500000 Pd\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nd",
"Sb",
"Pd"
],
"chemical_system": "Nd-Pd-Sb",
"density": 9.019850631694972,
"density_atomic": 0.045264435747484795,
"volume": 618.5871874378965,
"volume_molar": 13.304353982441134,
"formula_full": "Nd6 Sb10 Pd12",
"formula_reduced": "Nd3Sb5Pd6",
"formula_anonymous": "A3B5C6",
"energy": -156.78833992,
"energy_per_atom": -5.599583568571428,
"energy_above_hull": null,
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"energy_uncorrected": -156.78833992,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.018000Z",
"spacegroup": 59
},
{
"id": "mp-1176219",
"created_at": "2022-09-04T14:44:17.103506Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.018682 0.000000 0.000000\n0.446958 9.900170 0.000000\n0.395959 2.097246 9.748938\nLi Mn Co O\n9 2 5 16\ndirect\n0.005773 0.248495 0.125666 Li\n0.503700 0.747527 0.128513 Li\n0.497427 0.244478 0.375789 Li\n0.002149 0.753362 0.373308 Li\n0.996245 0.246189 0.627769 Li\n0.502850 0.757210 0.622136 Li\n0.495596 0.250994 0.873202 Li\n0.996105 0.752088 0.873237 Li\n0.999940 0.000319 0.499781 Li\n0.999896 0.999515 0.000282 Mn\n0.999974 0.501507 0.749445 Mn\n0.500582 0.500596 0.003268 Co\n0.509833 0.000875 0.260648 Co\n0.999884 0.498675 0.250412 Co\n0.499475 0.499364 0.496524 Co\n0.490037 0.999336 0.739372 Co\n0.525605 0.111118 0.074368 O\n0.985563 0.613177 0.069939 O\n0.029034 0.114384 0.307642 O\n0.536298 0.612477 0.315531 O\n0.502729 0.115283 0.582248 O\n0.986746 0.616370 0.564826 O\n0.023127 0.114076 0.818110 O\n0.533957 0.616542 0.820214 O\n0.465311 0.386479 0.184529 O\n0.977724 0.885293 0.182309 O\n0.015343 0.385387 0.431018 O\n0.496697 0.884603 0.417450 O\n0.464977 0.384566 0.679950 O\n0.970051 0.886205 0.692055 O\n0.012789 0.384877 0.934132 O\n0.474583 0.888634 0.926328 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.120699539165961,
"density_atomic": 0.1098329510603699,
"volume": 291.3515451516106,
"volume_molar": 5.483000048582796,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.47486462,
"energy_per_atom": -6.483589519375,
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"energy_uncorrected": -184.95686462,
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"updated_at": "2021-11-28T01:36:28.830000Z",
"spacegroup": 1
},
{
"id": "mp-30445",
"created_at": "2022-09-04T14:44:17.124129Z",
"structure_string": "Zr2 Be26\n1.0\n0.000000 4.997859 4.997859\n4.997859 0.000000 4.997859\n4.997859 4.997859 0.000000\nZr Be\n2 26\ndirect\n0.250000 0.250000 0.250000 Zr\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.206988 0.793012 0.561922 Be\n0.061922 0.293012 0.706988 Be\n0.706988 0.938078 0.061922 Be\n0.061922 0.938078 0.293012 Be\n0.938078 0.061922 0.706988 Be\n0.938078 0.293012 0.061922 Be\n0.706988 0.061922 0.293012 Be\n0.561922 0.793012 0.438078 Be\n0.438078 0.793012 0.206988 Be\n0.793012 0.438078 0.561922 Be\n0.438078 0.206988 0.561922 Be\n0.793012 0.561922 0.206988 Be\n0.561922 0.206988 0.793012 Be\n0.206988 0.438078 0.793012 Be\n0.206988 0.561922 0.438078 Be\n0.706988 0.293012 0.938078 Be\n0.293012 0.061922 0.938078 Be\n0.293012 0.938078 0.706988 Be\n0.061922 0.706988 0.938078 Be\n0.938078 0.706988 0.293012 Be\n0.293012 0.706988 0.061922 Be\n0.561922 0.438078 0.206988 Be\n0.793012 0.206988 0.438078 Be\n0.438078 0.561922 0.793012 Be\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zr",
"Be"
],
"chemical_system": "Be-Zr",
"density": 2.7717755747305075,
"density_atomic": 0.11214399850271202,
"volume": 249.67898749680185,
"volume_molar": 5.37000716971436,
"formula_full": "Zr2 Be26",
"formula_reduced": "ZrBe13",
"formula_anonymous": "AB13",
"energy": -119.86603832,
"energy_per_atom": -4.28092994,
"energy_above_hull": null,
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"energy_uncorrected": -119.86603832,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:29.602000Z",
"spacegroup": 226
},
{
"id": "mp-778858",
"created_at": "2022-09-04T14:44:17.129109Z",
"structure_string": "Na12 Mn6 P8 O32\n1.0\n3.379701 10.082713 0.000000\n-3.379701 10.082713 0.000000\n0.000000 0.072665 10.936364\nNa Mn P O\n12 6 8 32\ndirect\n0.012594 0.811643 0.556828 Na\n0.179916 0.724026 0.314062 Na\n0.004770 0.487050 0.497618 Na\n0.056597 0.087908 0.348107 Na\n0.087908 0.056597 0.848107 Na\n0.249379 0.888106 0.073970 Na\n0.487050 0.004770 0.997618 Na\n0.724026 0.179916 0.814062 Na\n0.811643 0.012594 0.056828 Na\n0.399496 0.607610 0.737214 Na\n0.607610 0.399496 0.237214 Na\n0.888106 0.249379 0.573970 Na\n0.325966 0.358644 0.243052 Mn\n0.358644 0.325966 0.743052 Mn\n0.503893 0.999699 0.492192 Mn\n0.624472 0.685345 0.246757 Mn\n0.685345 0.624472 0.746757 Mn\n0.999699 0.503893 0.992192 Mn\n0.242083 0.602489 0.981854 P\n0.172496 0.227233 0.246921 P\n0.227233 0.172496 0.746921 P\n0.602489 0.242083 0.481854 P\n0.391548 0.766938 0.501926 P\n0.779007 0.817382 0.236601 P\n0.817382 0.779007 0.736601 P\n0.766938 0.391548 0.001926 P\n0.044786 0.677040 0.984435 O\n0.002670 0.685155 0.265035 O\n0.047600 0.636864 0.704857 O\n0.007815 0.295893 0.718447 O\n0.327609 0.548027 0.116459 O\n0.203446 0.296051 0.136989 O\n0.412617 0.403589 0.898909 O\n0.259081 0.237206 0.356513 O\n0.237206 0.259081 0.856513 O\n0.403589 0.412617 0.398909 O\n0.296051 0.203446 0.636989 O\n0.548027 0.327609 0.616459 O\n0.295893 0.007815 0.218447 O\n0.309823 0.968051 0.493422 O\n0.212112 0.826337 0.556689 O\n0.185719 0.780836 0.927641 O\n0.371611 0.945176 0.779730 O\n0.636864 0.047600 0.204857 O\n0.685155 0.002670 0.765035 O\n0.677040 0.044786 0.484435 O\n0.440236 0.682332 0.367139 O\n0.701865 0.795046 0.346431 O\n0.761722 0.736802 0.127099 O\n0.600181 0.589007 0.086011 O\n0.589007 0.600181 0.586011 O\n0.736802 0.761722 0.627099 O\n0.795046 0.701865 0.846431 O\n0.682332 0.440236 0.867139 O\n0.945176 0.371611 0.279730 O\n0.780836 0.185719 0.427641 O\n0.826337 0.212112 0.056689 O\n0.968051 0.309823 0.993422 O\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Na",
"Mn",
"P",
"O"
],
"chemical_system": "Mn-Na-O-P",
"density": 3.0416626288742883,
"density_atomic": 0.07781608113648047,
"volume": 745.3472232593499,
"volume_molar": 7.73894119576371,
"formula_full": "Na12 Mn6 P8 O32",
"formula_reduced": "Na6Mn3(PO4)4",
"formula_anonymous": "A3B4C6D16",
"energy": -416.06861787,
"energy_per_atom": -7.173596859827587,
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{
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