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{
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{
"id": "mp-1176119",
"created_at": "2022-09-04T14:48:31.689818Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.943400 0.000000 0.000000\n0.473956 9.854197 0.000000\n1.246147 3.055570 9.982070\nLi Mn Co O\n9 2 5 16\ndirect\n0.925140 0.687207 0.130919 Li\n0.420912 0.178964 0.131410 Li\n0.316683 0.563596 0.379368 Li\n0.815193 0.056110 0.367103 Li\n0.689499 0.435996 0.624001 Li\n0.190681 0.937458 0.622446 Li\n0.069360 0.317676 0.871592 Li\n0.567767 0.815514 0.874220 Li\n0.387598 0.884340 0.249793 Li\n0.990757 0.997350 0.006810 Mn\n0.125052 0.624239 0.746013 Mn\n0.498114 0.498856 0.999864 Co\n0.872038 0.375404 0.251449 Co\n0.766025 0.754967 0.487995 Co\n0.248887 0.249974 0.502696 Co\n0.617737 0.122837 0.751349 Co\n0.489462 0.861961 0.055173 O\n0.958546 0.357356 0.059589 O\n0.830870 0.718571 0.334436 O\n0.331353 0.229797 0.311781 O\n0.195201 0.602817 0.565199 O\n0.716074 0.105045 0.569127 O\n0.561578 0.473380 0.811914 O\n0.052861 0.977759 0.817968 O\n0.415646 0.524159 0.189677 O\n0.918823 0.032870 0.170162 O\n0.785322 0.394399 0.441058 O\n0.311759 0.894876 0.443095 O\n0.185826 0.268245 0.690583 O\n0.691142 0.773893 0.674694 O\n0.503970 0.135957 0.936149 O\n0.050124 0.648426 0.932368 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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"spacegroup": 1
},
{
"id": "mp-13109",
"created_at": "2022-09-04T14:48:31.676527Z",
"structure_string": "Sr2 Hf2 O6\n1.0\n-2.913550 2.918285 4.093266\n2.913550 -2.918285 4.093266\n2.913550 2.918285 -4.093266\nSr Hf O\n2 2 6\ndirect\n0.741162 0.250000 0.491162 Sr\n0.258838 0.750000 0.508838 Sr\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Hf\n0.290538 0.290538 0.500000 O\n0.709462 0.209462 0.000000 O\n0.709462 0.709462 0.500000 O\n0.290538 0.790538 0.000000 O\n0.175148 0.250000 0.925148 O\n0.824852 0.750000 0.074852 O\n",
"nsites": 10,
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"elements": [
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"Hf",
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],
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"density": 7.493388153819448,
"density_atomic": 0.07183231486349594,
"volume": 139.2131106870655,
"volume_molar": 8.383609481949687,
"formula_full": "Sr2 Hf2 O6",
"formula_reduced": "SrHfO3",
"formula_anonymous": "ABC3",
"energy": -91.08384599,
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"energy_uncorrected": -86.96184599,
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"updated_at": "2021-11-28T01:40:00.468000Z",
"spacegroup": 74
},
{
"id": "mp-1194927",
"created_at": "2022-09-04T14:48:31.667201Z",
"structure_string": "V4 Cd4 Co4 O20\n1.0\n5.940924 0.000000 0.000000\n0.000000 8.008009 0.000000\n0.000000 0.000000 8.841484\nV Cd Co O\n4 4 4 20\ndirect\n0.750000 0.347877 0.682234 V\n0.750000 0.847877 0.817766 V\n0.250000 0.652123 0.317766 V\n0.250000 0.152123 0.182234 V\n0.250000 0.633616 0.680780 Cd\n0.250000 0.133616 0.819220 Cd\n0.750000 0.366384 0.319220 Cd\n0.750000 0.866384 0.180780 Cd\n0.000000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.504922 0.365829 0.794337 O\n0.995078 0.865829 0.705663 O\n0.004922 0.634171 0.205663 O\n0.495078 0.134171 0.294337 O\n0.495078 0.634171 0.205663 O\n0.004922 0.134171 0.294337 O\n0.995078 0.365829 0.794337 O\n0.504922 0.865829 0.705663 O\n0.750000 0.151033 0.592737 O\n0.750000 0.651033 0.907263 O\n0.250000 0.848967 0.407263 O\n0.250000 0.348967 0.092737 O\n0.250000 0.119141 0.573136 O\n0.250000 0.619141 0.926864 O\n0.750000 0.880859 0.426864 O\n0.750000 0.380859 0.073136 O\n0.750000 0.493629 0.539661 O\n0.750000 0.993629 0.960339 O\n0.250000 0.506371 0.460339 O\n0.250000 0.006371 0.039661 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cd-Co-O-V",
"density": 4.773299222864381,
"density_atomic": 0.07607575371027239,
"volume": 420.63336134491806,
"volume_molar": 7.915979094909499,
"formula_full": "V4 Cd4 Co4 O20",
"formula_reduced": "VCdCoO5",
"formula_anonymous": "ABCD5",
"energy": -223.3428408,
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"energy_uncorrected": -196.2508408,
"band_gap": 1.537,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:40:01.526000Z",
"spacegroup": 62
},
{
"id": "mp-22505",
"created_at": "2022-09-04T14:48:31.667177Z",
"structure_string": "Gd1 Al3 Pd2\n1.0\n2.717326 -4.706546 0.000000\n2.717326 4.706546 0.000000\n0.000000 0.000000 4.221830\nGd Al Pd\n1 3 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n",
"nsites": 6,
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"elements": [
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"Al",
"Pd"
],
"chemical_system": "Al-Gd-Pd",
"density": 6.93560230800342,
"density_atomic": 0.055561819743518655,
"volume": 107.98782379153279,
"volume_molar": 10.838631253978123,
"formula_full": "Gd1 Al3 Pd2",
"formula_reduced": "GdAl3Pd2",
"formula_anonymous": "AB2C3",
"energy": -40.76970006,
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"energy_above_hull": null,
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"energy_uncorrected": -40.76970006,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:40:01.946000Z",
"spacegroup": 191
},
{
"id": "mp-1227320",
"created_at": "2022-09-04T14:48:31.667074Z",
"structure_string": "Ca2 Ga1 Ag1\n1.0\n2.040304 -5.783044 0.000000\n2.040304 5.783044 0.000000\n0.000000 0.000000 4.565803\nCa Ga Ag\n2 1 1\ndirect\n0.355613 0.644387 0.000000 Ca\n0.646661 0.353339 0.500000 Ca\n0.931546 0.068454 0.500000 Ga\n0.066180 0.933820 0.000000 Ag\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
"chemical_system": "Ag-Ca-Ga",
"density": 3.972322599933102,
"density_atomic": 0.0371245714392912,
"volume": 107.7453515265783,
"volume_molar": 16.221441828218385,
"formula_full": "Ca2 Ga1 Ag1",
"formula_reduced": "Ca2GaAg",
"formula_anonymous": "ABC2",
"energy": -11.2810158,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:40:00.121000Z",
"spacegroup": 38
},
{
"id": "mp-1190754",
"created_at": "2022-09-04T14:48:31.666492Z",
"structure_string": "Cd2 B4 H16\n1.0\n5.864767 0.000000 0.000000\n0.000000 5.864767 0.000000\n0.000000 0.000000 6.172180\nCd B H\n2 4 16\ndirect\n0.500000 0.500000 0.491023 Cd\n0.000000 0.000000 0.991023 Cd\n0.235909 0.764091 0.729516 B\n0.764091 0.235909 0.729516 B\n0.735909 0.735909 0.229516 B\n0.264091 0.264091 0.229516 B\n0.045591 0.697850 0.786265 H\n0.954409 0.302150 0.786265 H\n0.545591 0.802150 0.286265 H\n0.454409 0.197850 0.286265 H\n0.302150 0.954409 0.786265 H\n0.697850 0.045591 0.786265 H\n0.802150 0.545591 0.286265 H\n0.197850 0.454409 0.286265 H\n0.372143 0.627857 0.808826 H\n0.627857 0.372143 0.808826 H\n0.872143 0.872143 0.308826 H\n0.127857 0.127857 0.308826 H\n0.222213 0.777787 0.533616 H\n0.777787 0.222213 0.533616 H\n0.722213 0.722213 0.033616 H\n0.277787 0.277787 0.033616 H\n",
"nsites": 22,
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"elements": [
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"B",
"H"
],
"chemical_system": "B-Cd-H",
"density": 2.2229127997978835,
"density_atomic": 0.10362930183255845,
"volume": 212.29516759214525,
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"formula_full": "Cd2 B4 H16",
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"energy": -85.64889354,
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"updated_at": "2021-11-28T01:39:59.866000Z",
"spacegroup": 102
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{
"id": "mp-779161",
"created_at": "2022-09-04T14:48:31.666211Z",
"structure_string": "Na8 Bi4 B8 S2 O32\n1.0\n0.000000 7.139779 7.444018\n7.068728 0.000000 7.444018\n7.068728 7.139779 0.000000\nNa Bi B S O\n8 4 8 2 32\ndirect\n0.953996 0.546004 0.953996 Na\n0.954619 0.545381 0.545381 Na\n0.704619 0.295381 0.295381 Na\n0.703996 0.296004 0.703996 Na\n0.546004 0.953996 0.546004 Na\n0.545381 0.954619 0.954619 Na\n0.295381 0.704619 0.704619 Na\n0.296004 0.703996 0.296004 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.899448 0.274910 0.914273 B\n0.975090 0.350552 0.338631 B\n0.914273 0.911369 0.899448 B\n0.911369 0.914273 0.274910 B\n0.338631 0.335727 0.975090 B\n0.335727 0.338631 0.350552 B\n0.274910 0.899448 0.911369 B\n0.350552 0.975090 0.335727 B\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.020857 0.281905 0.931879 O\n0.556826 0.556055 0.320003 O\n0.761980 0.267751 0.042956 O\n0.982249 0.488020 0.322686 O\n0.042956 0.927314 0.761980 O\n0.967783 0.333511 0.213619 O\n0.320003 0.567116 0.556826 O\n0.556055 0.556826 0.567116 O\n0.485086 0.213619 0.333511 O\n0.927314 0.042956 0.267751 O\n0.968095 0.229143 0.484641 O\n0.567116 0.320003 0.556055 O\n0.931879 0.765359 0.020857 O\n0.765359 0.931879 0.281905 O\n0.916489 0.282217 0.764914 O\n0.213619 0.485086 0.967783 O\n0.036381 0.764914 0.282217 O\n0.333511 0.967783 0.485086 O\n0.484641 0.318121 0.968095 O\n0.318121 0.484641 0.229143 O\n0.682884 0.929997 0.693945 O\n0.281905 0.020857 0.765359 O\n0.322686 0.207044 0.982249 O\n0.764914 0.036381 0.916489 O\n0.693945 0.693174 0.682884 O\n0.929997 0.682884 0.693174 O\n0.282217 0.916489 0.036381 O\n0.207044 0.322686 0.488020 O\n0.267751 0.761980 0.927314 O\n0.488020 0.982249 0.207044 O\n0.693174 0.693945 0.929997 O\n0.229143 0.968095 0.318121 O\n",
"nsites": 54,
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"formula_full": "Na8 Bi4 B8 S2 O32",
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"spacegroup": 70
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{
"id": "mp-1096173",
"created_at": "2022-09-04T14:48:31.666173Z",
"structure_string": "Mn1 In1 Pt2\n1.0\n-4.906643 5.619476 7.948405\n4.906643 -5.619476 7.948405\n4.906643 5.619476 -7.948405\nMn In Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 In\n0.000000 0.241534 0.241534 Pt\n0.000000 0.758466 0.758466 Pt\n",
"nsites": 4,
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"spacegroup": 71
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{
"id": "mp-1026468",
"created_at": "2022-09-04T14:48:31.665906Z",
"structure_string": "Mg14 Cd1 Mo1\n1.0\n6.304282 0.000000 0.000000\n-3.152141 5.459668 0.000000\n-0.000000 -0.000000 9.962351\nMg Cd Mo\n14 1 1\ndirect\n0.167634 0.833816 0.125000 Mg\n0.166941 0.833470 0.625000 Mg\n0.666184 0.332366 0.125000 Mg\n0.666530 0.333059 0.625000 Mg\n0.666184 0.833816 0.125000 Mg\n0.666530 0.833470 0.625000 Mg\n0.326882 0.173118 0.367863 Mg\n0.326882 0.173118 0.882137 Mg\n0.326882 0.653766 0.367863 Mg\n0.326882 0.653766 0.882137 Mg\n0.846234 0.173118 0.367863 Mg\n0.846234 0.173118 0.882137 Mg\n0.833333 0.666667 0.374086 Mg\n0.833333 0.666667 0.875914 Mg\n0.166667 0.333333 0.625000 Cd\n0.166667 0.333333 0.125000 Mo\n",
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"formula_full": "Mg14 Cd1 Mo1",
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{
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