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{
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{
"id": "mp-646125",
"created_at": "2022-09-04T14:39:23.051771Z",
"structure_string": "Y10 Mg16 Cu10\n1.0\n4.005862 0.000000 0.000000\n0.000000 7.417745 0.000000\n0.000000 0.000000 26.390546\nY Mg Cu\n10 16 10\ndirect\n0.500000 0.427030 0.149979 Y\n0.500000 0.572970 0.850021 Y\n0.500000 0.801385 0.250000 Y\n0.500000 0.924130 0.394363 Y\n0.500000 0.075870 0.894363 Y\n0.500000 0.198615 0.750000 Y\n0.500000 0.075870 0.605637 Y\n0.500000 0.924130 0.105637 Y\n0.500000 0.572970 0.649979 Y\n0.500000 0.427030 0.350021 Y\n0.000000 0.905562 0.810028 Mg\n0.500000 0.299761 0.023557 Mg\n0.000000 0.597240 0.438713 Mg\n0.000000 0.460904 0.250000 Mg\n0.000000 0.094438 0.310028 Mg\n0.500000 0.700239 0.976443 Mg\n0.000000 0.402760 0.938713 Mg\n0.000000 0.597240 0.061287 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.299761 0.476443 Mg\n0.000000 0.402760 0.561287 Mg\n0.500000 0.700239 0.523557 Mg\n0.000000 0.094438 0.189972 Mg\n0.000000 0.539096 0.750000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.905562 0.689972 Mg\n0.500000 0.217642 0.250000 Cu\n0.000000 0.216310 0.088831 Cu\n0.000000 0.216310 0.411169 Cu\n0.000000 0.283176 0.832861 Cu\n0.000000 0.783690 0.911169 Cu\n0.500000 0.782358 0.750000 Cu\n0.000000 0.716824 0.167139 Cu\n0.000000 0.783690 0.588831 Cu\n0.000000 0.716824 0.332861 Cu\n0.000000 0.283176 0.667139 Cu\n",
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"formula_full": "Y10 Mg16 Cu10",
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"spacegroup": 51
},
{
"id": "mp-1384639",
"created_at": "2022-09-04T14:39:23.058718Z",
"structure_string": "Ca2 Ti1 W1 O6\n1.0\n2.776114 4.865390 0.000000\n-2.776114 4.865390 0.000000\n0.000000 3.319304 4.693452\nCa Ti W O\n2 1 1 6\ndirect\n0.747176 0.747176 0.783936 Ca\n0.246530 0.246530 0.279992 Ca\n0.498006 0.498006 0.484865 Ti\n0.998067 0.998067 0.982412 W\n0.742550 0.742550 0.231441 O\n0.252498 0.252498 0.699612 O\n0.742705 0.260059 0.226310 O\n0.260059 0.742705 0.226310 O\n0.746952 0.241071 0.716633 O\n0.241071 0.746952 0.716633 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.341733813215153,
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"volume": 126.78776050287576,
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"formula_full": "Ca2 Ti1 W1 O6",
"formula_reduced": "Ca2TiWO6",
"formula_anonymous": "ABC2D6",
"energy": -84.36688231000002,
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"updated_at": "2021-11-28T01:34:24.946000Z",
"spacegroup": 8
},
{
"id": "mp-1113939",
"created_at": "2022-09-04T14:39:23.080380Z",
"structure_string": "Rb2 Nb1 Hg1 F6\n1.0\n0.000000 4.967485 4.967485\n4.967485 0.000000 4.967485\n4.967485 4.967485 0.000000\nRb Nb Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Hg\n0.797618 0.202382 0.202382 F\n0.202382 0.202382 0.797618 F\n0.202382 0.797618 0.797618 F\n0.202382 0.797618 0.202382 F\n0.797618 0.202382 0.797618 F\n0.797618 0.797618 0.202382 F\n",
"nsites": 10,
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"elements": [
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"chemical_system": "F-Hg-Nb-Rb",
"density": 3.9179105032697343,
"density_atomic": 0.040790620447200755,
"volume": 245.1543980053936,
"volume_molar": 14.763542927215438,
"formula_full": "Rb2 Nb1 Hg1 F6",
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"formula_anonymous": "ABC2D6",
"energy": -51.67549574,
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"updated_at": "2021-11-28T01:34:43.528000Z",
"spacegroup": 225
},
{
"id": "mp-1206831",
"created_at": "2022-09-04T14:39:23.150746Z",
"structure_string": "Lu3 Ga5 Co1\n1.0\n3.401975 -5.892394 0.000000\n3.401975 5.892394 0.000000\n0.000000 0.000000 4.171966\nLu Ga Co\n3 5 1\ndirect\n0.591781 0.000000 0.000000 Lu\n0.000000 0.591781 0.000000 Lu\n0.408219 0.408219 0.000000 Lu\n0.231824 0.000000 0.500000 Ga\n0.000000 0.231824 0.500000 Ga\n0.768176 0.768176 0.500000 Ga\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Co\n",
"nsites": 9,
"nelements": 3,
"elements": [
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"chemical_system": "Co-Ga-Lu",
"density": 9.257220817450474,
"density_atomic": 0.05380824865800756,
"volume": 167.2606008272423,
"volume_molar": 11.191854242042506,
"formula_full": "Lu3 Ga5 Co1",
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"formula_anonymous": "AB3C5",
"energy": -41.35675383,
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"updated_at": "2021-11-28T01:34:39.767000Z",
"spacegroup": 189
},
{
"id": "mp-554638",
"created_at": "2022-09-04T14:39:23.182910Z",
"structure_string": "Ca4 Ru4 O14\n1.0\n0.000000 5.149041 5.149041\n5.149041 0.000000 5.149041\n5.149041 5.149041 0.000000\nCa Ru O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Ca\n0.625000 0.625000 0.125000 Ca\n0.125000 0.625000 0.625000 Ca\n0.625000 0.625000 0.625000 Ca\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.125000 0.125000 0.125000 Ru\n0.193327 0.193327 0.806673 O\n0.193327 0.806673 0.193327 O\n0.443327 0.056673 0.056673 O\n0.193327 0.806673 0.806673 O\n0.056673 0.443327 0.443327 O\n0.806673 0.806673 0.193327 O\n0.443327 0.443327 0.056673 O\n0.500000 0.500000 0.500000 O\n0.056673 0.056673 0.443327 O\n0.443327 0.056673 0.443327 O\n0.056673 0.443327 0.056673 O\n0.750000 0.750000 0.750000 O\n0.806673 0.193327 0.806673 O\n0.806673 0.193327 0.193327 O\n",
"nsites": 22,
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"elements": [
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"Ru",
"O"
],
"chemical_system": "Ca-O-Ru",
"density": 4.796095175125239,
"density_atomic": 0.08057747150267021,
"volume": 273.029167951379,
"volume_molar": 7.47372764085857,
"formula_full": "Ca4 Ru4 O14",
"formula_reduced": "Ca2Ru2O7",
"formula_anonymous": "A2B2C7",
"energy": -161.99574637,
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"updated_at": "2021-11-28T01:34:31.265000Z",
"spacegroup": 227
},
{
"id": "mp-1007857",
"created_at": "2022-09-04T14:39:23.375450Z",
"structure_string": "Ga4\n1.0\n2.058439 -2.331066 0.000000\n2.058439 2.331066 0.000000\n0.000000 0.000000 7.921188\nGa\n4\ndirect\n0.218668 0.781332 0.126871 Ga\n0.781332 0.218668 0.873129 Ga\n0.281332 0.718668 0.626871 Ga\n0.718668 0.281332 0.373129 Ga\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ga",
"density": 6.092173540777604,
"density_atomic": 0.05261954679171708,
"volume": 76.0173784056545,
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"formula_full": "Ga4",
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"energy": -12.05081059,
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"updated_at": "2021-11-28T01:34:31.125000Z",
"spacegroup": 64
},
{
"id": "mp-1175306",
"created_at": "2022-09-04T14:39:23.095256Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.865761 0.000000 0.000000\n1.432880 14.644651 -1.572453\n0.000000 -0.197396 5.300781\nLi Mn Co O\n7 4 1 12\ndirect\n0.420841 0.158319 0.236155 Li\n0.250162 0.499675 0.747005 Li\n0.077422 0.845155 0.269983 Li\n0.921881 0.156239 0.731152 Li\n0.750765 0.498469 0.248849 Li\n0.579213 0.841573 0.765617 Li\n0.499666 0.000669 0.499732 Li\n0.999592 0.000817 0.999067 Mn\n0.834227 0.331544 0.497021 Mn\n0.666753 0.666495 0.003697 Mn\n0.166043 0.667914 0.504633 Mn\n0.333398 0.333203 0.995556 Co\n0.461913 0.076175 0.886091 O\n0.295530 0.408940 0.392167 O\n0.129093 0.741814 0.896344 O\n0.961823 0.076356 0.329870 O\n0.796604 0.406792 0.886584 O\n0.627881 0.744236 0.394841 O\n0.372042 0.255916 0.609496 O\n0.206119 0.587763 0.106280 O\n0.037334 0.925332 0.669806 O\n0.869059 0.261883 0.110900 O\n0.705387 0.589226 0.604798 O\n0.537252 0.925495 0.114355 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.8915216057818975,
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"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -157.28715753,
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{
"id": "mp-1193902",
"created_at": "2022-09-04T14:39:23.096761Z",
"structure_string": "Pr4 Ga24 Pd2\n1.0\n6.126411 0.000000 0.000000\n0.000000 6.126411 0.000000\n0.000000 0.000000 15.719215\nPr Ga Pd\n4 24 2\ndirect\n0.750000 0.250000 0.249077 Pr\n0.250000 0.750000 0.249077 Pr\n0.250000 0.750000 0.750923 Pr\n0.750000 0.250000 0.750923 Pr\n0.250000 0.250000 0.185279 Ga\n0.750000 0.750000 0.185279 Ga\n0.750000 0.750000 0.814721 Ga\n0.250000 0.250000 0.814721 Ga\n0.250000 0.250000 0.342152 Ga\n0.750000 0.750000 0.342152 Ga\n0.750000 0.750000 0.657848 Ga\n0.250000 0.250000 0.657848 Ga\n0.500664 0.000664 0.912191 Ga\n0.000664 0.999336 0.912191 Ga\n0.499336 0.500664 0.912191 Ga\n0.999336 0.499336 0.912191 Ga\n0.499336 0.999336 0.087809 Ga\n0.999336 0.000664 0.087809 Ga\n0.500664 0.499336 0.087809 Ga\n0.000664 0.500664 0.087809 Ga\n0.573839 0.073839 0.428724 Ga\n0.073839 0.926161 0.428724 Ga\n0.426161 0.573839 0.428724 Ga\n0.926161 0.426161 0.428724 Ga\n0.426161 0.926161 0.571276 Ga\n0.926161 0.073839 0.571276 Ga\n0.573839 0.426161 0.571276 Ga\n0.073839 0.573839 0.571276 Ga\n0.750000 0.250000 0.000000 Pd\n0.250000 0.750000 0.000000 Pd\n",
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"volume": 589.9879092315615,
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"formula_full": "Pr4 Ga24 Pd2",
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"updated_at": "2021-11-28T01:34:27.692000Z",
"spacegroup": 125
},
{
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"created_at": "2022-09-04T14:39:23.101716Z",
"structure_string": "Pr3 Ga1\n1.0\n4.903213 0.000000 0.000000\n0.000000 4.903213 0.000000\n0.000000 0.000000 4.903213\nPr Ga\n3 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Ga\n",
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"volume": 117.88058417669329,
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{
"id": "mp-556497",
"created_at": "2022-09-04T14:39:23.106601Z",
"structure_string": "Rb2 Ni4 F12\n1.0\n0.000000 5.103363 5.103363\n5.103363 0.000000 5.103363\n5.103363 5.103363 0.000000\nRb Ni F\n2 4 12\ndirect\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Rb\n0.125000 0.625000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.625000 Ni\n0.947007 0.552993 0.552993 F\n0.302993 0.302993 0.697007 F\n0.697007 0.697007 0.302993 F\n0.552993 0.947007 0.947007 F\n0.302993 0.697007 0.697007 F\n0.947007 0.947007 0.552993 F\n0.552993 0.947007 0.552993 F\n0.697007 0.302993 0.697007 F\n0.302993 0.697007 0.302993 F\n0.947007 0.552993 0.947007 F\n0.697007 0.302993 0.302993 F\n0.552993 0.552993 0.947007 F\n",
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"formula_full": "Rb2 Ni4 F12",
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{
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"structure_string": "Ho4 V8 O8\n1.0\n-4.158263 4.158263 -4.922242\n4.158263 -4.158263 -4.922242\n-4.158263 -4.158263 4.922242\nHo V O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Ho\n0.875000 0.625000 0.750000 Ho\n0.375000 0.125000 0.250000 Ho\n0.875000 0.125000 0.750000 Ho\n0.510209 0.302971 0.792762 V\n0.510209 0.717447 0.207238 V\n0.467447 0.760209 0.707238 V\n0.239791 0.532553 0.292762 V\n0.239791 0.947029 0.707238 V\n0.052971 0.760209 0.292762 V\n0.282553 0.489791 0.792762 V\n0.697029 0.489791 0.207238 V\n0.652627 0.309470 0.656843 O\n0.652627 0.995785 0.343157 O\n0.745785 0.902627 0.843157 O\n0.097373 0.254215 0.156843 O\n0.097373 0.940530 0.843157 O\n0.059470 0.902627 0.156843 O\n0.004215 0.347373 0.656843 O\n0.690530 0.347373 0.343157 O\n",
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"energy_uncorrected": -136.35294344,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.3341628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.340000Z",
"spacegroup": 141
},
{
"id": "mp-1221776",
"created_at": "2022-09-04T14:39:23.147825Z",
"structure_string": "Mn3 Ni4 Sb1\n1.0\n7.092849 -2.093725 0.000000\n7.092849 2.093725 0.000000\n6.474806 0.000000 3.573385\nMn Ni Sb\n3 4 1\ndirect\n0.246209 0.246209 0.246209 Mn\n0.753791 0.753791 0.753791 Mn\n0.500000 0.500000 0.500000 Mn\n0.871630 0.871630 0.871630 Ni\n0.379130 0.379130 0.379130 Ni\n0.128370 0.128370 0.128370 Ni\n0.620870 0.620870 0.620870 Ni\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Ni",
"Sb"
],
"chemical_system": "Mn-Ni-Sb",
"density": 8.156924262441137,
"density_atomic": 0.07537717004801835,
"volume": 106.1329311634235,
"volume_molar": 7.989343134219086,
"formula_full": "Mn3 Ni4 Sb1",
"formula_reduced": "Mn3Ni4Sb",
"formula_anonymous": "AB3C4",
"energy": -55.60349232,
"energy_per_atom": -6.95043654,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.41149232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1508774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.874000Z",
"spacegroup": 166
}
]
}