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{
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{
"id": "mp-560383",
"created_at": "2022-09-04T14:44:18.854650Z",
"structure_string": "La16 Ti36 O96\n1.0\n0.000000 7.373025 17.911938\n7.100067 0.000000 17.911938\n7.100067 7.373025 0.000000\nLa Ti O\n16 36 96\ndirect\n0.009358 0.996519 0.693141 La\n0.253481 0.240642 0.949018 La\n0.392620 0.392620 0.107380 La\n0.368178 0.368178 0.631822 La\n0.240642 0.253481 0.556859 La\n0.142620 0.142620 0.857380 La\n0.556859 0.949018 0.240642 La\n0.618178 0.618178 0.881822 La\n0.107380 0.107380 0.392620 La\n0.881822 0.881822 0.618178 La\n0.857380 0.857380 0.142620 La\n0.631822 0.631822 0.368178 La\n0.949018 0.556859 0.253481 La\n0.300982 0.693141 0.996519 La\n0.996519 0.009358 0.300982 La\n0.693141 0.300982 0.009358 La\n0.773176 0.308278 0.481027 Ti\n0.930298 0.410986 0.573356 Ti\n0.128193 0.696930 0.311466 Ti\n0.938534 0.386589 0.121807 Ti\n0.214712 0.694640 0.527918 Ti\n0.308278 0.773176 0.437519 Ti\n0.553070 0.121807 0.386589 Ti\n0.941722 0.476824 0.812481 Ti\n0.410986 0.930298 0.085360 Ti\n0.694640 0.214712 0.562730 Ti\n0.722082 0.687270 0.035288 Ti\n0.204946 0.204946 0.295054 Ti\n0.687270 0.722082 0.555360 Ti\n0.311466 0.863411 0.128193 Ti\n0.121807 0.553070 0.938534 Ti\n0.812481 0.768973 0.941722 Ti\n0.476824 0.941722 0.768973 Ti\n0.437519 0.481027 0.308278 Ti\n0.481027 0.437519 0.773176 Ti\n0.085360 0.573356 0.410986 Ti\n0.696930 0.128193 0.863411 Ti\n0.863411 0.311466 0.696930 Ti\n0.573356 0.085360 0.930298 Ti\n0.045054 0.045054 0.954946 Ti\n0.295054 0.295054 0.204946 Ti\n0.562730 0.527918 0.694640 Ti\n0.954946 0.954946 0.045054 Ti\n0.035288 0.555360 0.722082 Ti\n0.555360 0.035288 0.687270 Ti\n0.839014 0.319702 0.164640 Ti\n0.676644 0.164640 0.319702 Ti\n0.527918 0.562730 0.214712 Ti\n0.164640 0.676644 0.839014 Ti\n0.386589 0.938534 0.553070 Ti\n0.319702 0.839014 0.676644 Ti\n0.768973 0.812481 0.476824 Ti\n0.014959 0.821299 0.171933 O\n0.671260 0.480118 0.076814 O\n0.062739 0.355432 0.428635 O\n0.539827 0.199487 0.976325 O\n0.924004 0.206556 0.327832 O\n0.522806 0.235221 0.439821 O\n0.087274 0.912726 0.087274 O\n0.168316 0.437920 0.857620 O\n0.428701 0.235041 0.258190 O\n0.802153 0.439821 0.235221 O\n0.514483 0.489137 0.152613 O\n0.843767 0.152613 0.489137 O\n0.536145 0.857620 0.437920 O\n0.965638 0.273675 0.050513 O\n0.835040 0.579503 0.663893 O\n0.653670 0.956171 0.333031 O\n0.812080 0.081684 0.713855 O\n0.478193 0.173186 0.769882 O\n0.735517 0.760863 0.097387 O\n0.081684 0.812080 0.392380 O\n0.663893 0.921563 0.835040 O\n0.439821 0.802153 0.522806 O\n0.392380 0.713855 0.081684 O\n0.337274 0.162726 0.337274 O\n0.437920 0.168316 0.536145 O\n0.549199 0.796401 0.702191 O\n0.078067 0.258190 0.235041 O\n0.976325 0.284362 0.539827 O\n0.623548 0.876452 0.623548 O\n0.596330 0.293829 0.916969 O\n0.406233 0.097387 0.760863 O\n0.956171 0.653670 0.057128 O\n0.043444 0.325996 0.708392 O\n0.922168 0.708392 0.325996 O\n0.916969 0.192872 0.596330 O\n0.952209 0.702191 0.796401 O\n0.626452 0.373548 0.626452 O\n0.096806 0.821365 0.894568 O\n0.702191 0.952209 0.549199 O\n0.579503 0.835040 0.921563 O\n0.050513 0.710173 0.965638 O\n0.284362 0.976325 0.199487 O\n0.894568 0.187261 0.096806 O\n0.447847 0.810179 0.014779 O\n0.076814 0.771807 0.671260 O\n0.355432 0.062739 0.153194 O\n0.991810 0.171933 0.821299 O\n0.014779 0.727194 0.447847 O\n0.171933 0.991810 0.014959 O\n0.273675 0.965638 0.710173 O\n0.821365 0.096806 0.187261 O\n0.293829 0.596330 0.192872 O\n0.206556 0.924004 0.541608 O\n0.297791 0.547809 0.453599 O\n0.547809 0.297791 0.700801 O\n0.428635 0.153194 0.062739 O\n0.708392 0.922168 0.043444 O\n0.333031 0.057128 0.653670 O\n0.153194 0.428635 0.355432 O\n0.480118 0.671260 0.771807 O\n0.857620 0.536145 0.168316 O\n0.199487 0.539827 0.284362 O\n0.152613 0.843767 0.514483 O\n0.489137 0.514483 0.843767 O\n0.769882 0.578740 0.478193 O\n0.670497 0.414960 0.328437 O\n0.414960 0.670497 0.586107 O\n0.912726 0.087274 0.912726 O\n0.057128 0.333031 0.956171 O\n0.328437 0.586107 0.670497 O\n0.821299 0.014959 0.991810 O\n0.796401 0.549199 0.952209 O\n0.760863 0.735517 0.406233 O\n0.713855 0.392380 0.812080 O\n0.235041 0.428701 0.078067 O\n0.162726 0.337274 0.162726 O\n0.325996 0.043444 0.922168 O\n0.700801 0.453599 0.547809 O\n0.810179 0.447847 0.727194 O\n0.173186 0.478193 0.578740 O\n0.586107 0.328437 0.414960 O\n0.710173 0.050513 0.273675 O\n0.187261 0.894568 0.821365 O\n0.258190 0.078067 0.428701 O\n0.192872 0.916969 0.293829 O\n0.373548 0.626452 0.373548 O\n0.097387 0.406233 0.735517 O\n0.876452 0.623548 0.876452 O\n0.578740 0.769882 0.173186 O\n0.327832 0.541608 0.924004 O\n0.453599 0.700801 0.297791 O\n0.541608 0.327832 0.206556 O\n0.921563 0.663893 0.579503 O\n0.235221 0.522806 0.802153 O\n0.727194 0.014779 0.810179 O\n0.771807 0.076814 0.480118 O\n",
"nsites": 148,
"nelements": 3,
"elements": [
"La",
"Ti",
"O"
],
"chemical_system": "La-O-Ti",
"density": 4.853768216880628,
"density_atomic": 0.07891889376510851,
"volume": 1875.3430634811243,
"volume_molar": 7.630797230792532,
"formula_full": "La16 Ti36 O96",
"formula_reduced": "La4Ti9O24",
"formula_anonymous": "A4B9C24",
"energy": -1381.11488435,
"energy_per_atom": -9.331857326689189,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1315.16288435,
"band_gap": 2.8512000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1025761,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.214000Z",
"spacegroup": 70
},
{
"id": "mp-1101619",
"created_at": "2022-09-04T14:44:18.872199Z",
"structure_string": "Nd6 O4 F10\n1.0\n3.738620 0.000000 0.000000\n0.000000 5.261183 0.136332\n0.000000 0.374724 16.720805\nNd O F\n6 4 10\ndirect\n0.250000 0.186036 0.070110 Nd\n0.250000 0.176000 0.398246 Nd\n0.250000 0.233385 0.723736 Nd\n0.750000 0.698026 0.251223 Nd\n0.750000 0.763284 0.581537 Nd\n0.750000 0.693588 0.915790 Nd\n0.250000 0.895443 0.646885 O\n0.750000 0.002403 0.338079 O\n0.750000 0.405371 0.666556 O\n0.750000 0.347577 0.990867 O\n0.250000 0.911713 0.191060 F\n0.250000 0.756865 0.484270 F\n0.250000 0.439136 0.271439 F\n0.250000 0.907017 0.957359 F\n0.250000 0.535165 0.841906 F\n0.750000 0.356309 0.149312 F\n0.750000 0.489268 0.380386 F\n0.750000 0.876696 0.072892 F\n0.750000 0.167649 0.502075 F\n0.750000 0.025069 0.804940 F\n",
"nsites": 20,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Nd-O",
"density": 5.655197943956449,
"density_atomic": 0.060845765362778546,
"volume": 328.6999494665686,
"volume_molar": 9.897386817462815,
"formula_full": "Nd6 O4 F10",
"formula_reduced": "Nd3O2F5",
"formula_anonymous": "A2B3C5",
"energy": -149.40295027,
"energy_per_atom": -7.4701475135,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -142.03495027,
"band_gap": 3.8537,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:36.776000Z",
"spacegroup": 6
},
{
"id": "mp-1519336",
"created_at": "2022-09-04T14:44:18.885995Z",
"structure_string": "Sr1 Pr1 Eu1 Nb1 O6\n1.0\n-0.000000 -4.322836 -4.322836\n4.322836 -0.000000 -4.322836\n4.322836 -4.322836 -0.000000\nSr Pr Eu Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Nb\n0.767863 0.232137 0.232137 O\n0.232137 0.767863 0.767863 O\n0.767863 0.232137 0.767863 O\n0.232137 0.767863 0.232137 O\n0.767863 0.767863 0.232137 O\n0.232137 0.232137 0.767863 O\n",
"nsites": 10,
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"elements": [
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"Pr",
"Eu",
"Nb",
"O"
],
"chemical_system": "Eu-Nb-O-Pr-Sr",
"density": 5.852292679742081,
"density_atomic": 0.06189616273257844,
"volume": 161.56090391588359,
"volume_molar": 9.729425046942861,
"formula_full": "Sr1 Pr1 Eu1 Nb1 O6",
"formula_reduced": "SrPrEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -88.72852937000002,
"energy_per_atom": -8.872852937000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:36.896000Z",
"spacegroup": 216
},
{
"id": "mp-1200258",
"created_at": "2022-09-04T14:44:18.888963Z",
"structure_string": "Hg4 S8 O28\n1.0\n13.252628 0.000000 0.000000\n0.000000 5.284094 0.000000\n0.000000 4.921752 8.428949\nHg S O\n4 8 28\ndirect\n0.657187 0.146801 0.171447 Hg\n0.842813 0.146801 0.671447 Hg\n0.342813 0.853199 0.828553 Hg\n0.157187 0.853199 0.328553 Hg\n0.479044 0.638995 0.192687 S\n0.020956 0.638995 0.692687 S\n0.520956 0.361005 0.807313 S\n0.979044 0.361005 0.307313 S\n0.823806 0.743179 0.090126 S\n0.676194 0.743179 0.590126 S\n0.176194 0.256821 0.909874 S\n0.323806 0.256821 0.409874 S\n0.441141 0.318552 0.342184 O\n0.058859 0.318552 0.842184 O\n0.558859 0.681448 0.657816 O\n0.941141 0.681448 0.157816 O\n0.835206 0.022681 0.943389 O\n0.664794 0.022681 0.443389 O\n0.164794 0.977319 0.056611 O\n0.335206 0.977319 0.556611 O\n0.765200 0.767263 0.211212 O\n0.734800 0.767263 0.711212 O\n0.234800 0.232737 0.788788 O\n0.265200 0.232737 0.288788 O\n0.391688 0.770173 0.088896 O\n0.108312 0.770173 0.588896 O\n0.608312 0.229827 0.911104 O\n0.891688 0.229827 0.411104 O\n0.559758 0.551524 0.122833 O\n0.940242 0.551524 0.622833 O\n0.440242 0.448476 0.877167 O\n0.059758 0.448476 0.377167 O\n0.513621 0.803580 0.267077 O\n0.986379 0.803580 0.767077 O\n0.486379 0.196420 0.732923 O\n0.013621 0.196420 0.232923 O\n0.796245 0.494286 0.071858 O\n0.703755 0.494286 0.571858 O\n0.203755 0.505714 0.928142 O\n0.296245 0.505714 0.428142 O\n",
"nsites": 40,
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"elements": [
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"chemical_system": "Hg-O-S",
"density": 4.239132154690307,
"density_atomic": 0.06776633882786248,
"volume": 590.2635540280036,
"volume_molar": 8.886625519636256,
"formula_full": "Hg4 S8 O28",
"formula_reduced": "HgS2O7",
"formula_anonymous": "AB2C7",
"energy": -234.54723260000003,
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"updated_at": "2021-11-28T01:36:40.968000Z",
"spacegroup": 14
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{
"id": "mp-1186056",
"created_at": "2022-09-04T14:44:18.914364Z",
"structure_string": "Na6 Mg2\n1.0\n3.630293 -6.287852 0.000000\n3.630293 6.287852 0.000000\n0.000000 0.000000 5.712296\nNa Mg\n6 2\ndirect\n0.171607 0.343215 0.250000 Na\n0.171607 0.828393 0.250000 Na\n0.656785 0.828393 0.250000 Na\n0.343215 0.171607 0.750000 Na\n0.828393 0.171607 0.750000 Na\n0.828393 0.656785 0.750000 Na\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n",
"nsites": 8,
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"density": 1.187835880131472,
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"volume": 260.7862494627652,
"volume_molar": 19.631143781715583,
"formula_full": "Na6 Mg2",
"formula_reduced": "Na3Mg",
"formula_anonymous": "AB3",
"energy": -10.4569295,
"energy_per_atom": -1.3071161875,
"energy_above_hull": null,
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"energy_uncorrected": -10.4569295,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:34.226000Z",
"spacegroup": 194
},
{
"id": "mp-10667",
"created_at": "2022-09-04T14:44:27.019254Z",
"structure_string": "Sr2 Ag2 P2\n1.0\n2.217202 -3.840307 0.000000\n2.217202 3.840307 0.000000\n0.000000 0.000000 8.395046\nSr Ag P\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666667 0.333333 0.250000 Ag\n0.333333 0.666667 0.750000 Ag\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n",
"nsites": 6,
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"elements": [
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"Ag",
"P"
],
"chemical_system": "Ag-P-Sr",
"density": 5.260779234975924,
"density_atomic": 0.0419688403184352,
"volume": 142.9632068571703,
"volume_molar": 14.349075919914613,
"formula_full": "Sr2 Ag2 P2",
"formula_reduced": "SrAgP",
"formula_anonymous": "ABC",
"energy": -24.38525403,
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"spacegroup": 194
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{
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