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{
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"results": [
{
"id": "mp-1233483",
"created_at": "2022-09-04T14:48:17.832472Z",
"structure_string": "Mg1 Ga4 P6 H6 O18\n1.0\n8.493994 -0.235420 0.000000\n-4.447272 7.640363 0.000000\n0.000000 0.000000 7.081763\nMg Ga P H O\n1 4 6 6 18\ndirect\n0.327944 0.382155 0.750000 Mg\n0.342179 0.696577 0.570596 Ga\n0.670918 0.338290 0.047227 Ga\n0.670918 0.338290 0.452773 Ga\n0.342179 0.696577 0.929404 Ga\n0.859778 0.191949 0.750000 P\n0.621345 0.979482 0.250000 P\n0.352605 0.404414 0.250000 P\n0.752359 0.639986 0.750000 P\n0.359647 0.089269 0.750000 P\n0.041302 0.658070 0.250000 P\n0.886388 0.822795 0.750000 H\n0.969558 0.769025 0.250000 H\n0.814281 0.061168 0.250000 H\n0.165861 0.006665 0.750000 H\n0.753107 0.005962 0.750000 H\n0.212275 0.223346 0.250000 H\n0.061526 0.243687 0.750000 O\n0.580018 0.134769 0.250000 O\n0.542052 0.412477 0.250000 O\n0.560894 0.616470 0.750000 O\n0.154173 0.701062 0.068258 O\n0.423528 0.219837 0.577679 O\n0.785030 0.565701 0.568884 O\n0.327599 0.481252 0.064347 O\n0.553661 0.868950 0.068847 O\n0.809119 0.254009 0.569722 O\n0.809119 0.254009 0.930278 O\n0.553661 0.868950 0.431153 O\n0.327599 0.481252 0.435653 O\n0.785030 0.565701 0.931116 O\n0.423528 0.219837 0.922321 O\n0.154173 0.701062 0.431742 O\n0.873354 0.459879 0.250000 O\n0.416622 0.955409 0.750000 O\n",
"nsites": 35,
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"elements": [
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"Ga",
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"H",
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],
"chemical_system": "Ga-H-Mg-O-P",
"density": 2.875738875639055,
"density_atomic": 0.07740415128773605,
"volume": 452.17213053462444,
"volume_molar": 7.78012633665315,
"formula_full": "Mg1 Ga4 P6 H6 O18",
"formula_reduced": "MgGa4P6(HO3)6",
"formula_anonymous": "AB4C6D6E18",
"energy": -226.86909198,
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"energy_uncorrected": -213.42909198,
"band_gap": 3.8746,
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"total_magnetization": 0.0710799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:58.281000Z",
"spacegroup": 6
},
{
"id": "mp-1219027",
"created_at": "2022-09-04T14:48:17.654748Z",
"structure_string": "Sm1 Ho3 Ni4\n1.0\n0.000000 4.157179 0.000000\n0.025860 0.000000 5.398118\n7.120372 0.000000 0.033441\nSm Ho Ni\n1 3 4\ndirect\n0.250000 0.371898 0.677412 Sm\n0.250000 0.129416 0.178903 Ho\n0.750000 0.631619 0.317312 Ho\n0.750000 0.869690 0.823682 Ho\n0.250000 0.874569 0.533632 Ni\n0.250000 0.628186 0.040723 Ni\n0.750000 0.118923 0.458965 Ni\n0.750000 0.375699 0.969372 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ho",
"Ni"
],
"chemical_system": "Ho-Ni-Sm",
"density": 9.144511831710078,
"density_atomic": 0.0500675080155275,
"volume": 159.784265626301,
"volume_molar": 12.028041735435176,
"formula_full": "Sm1 Ho3 Ni4",
"formula_reduced": "SmHo3Ni4",
"formula_anonymous": "AB3C4",
"energy": -45.09147561,
"energy_per_atom": -5.63643445125,
"energy_above_hull": null,
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"energy_uncorrected": -45.09147561,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:35.530000Z",
"spacegroup": 6
},
{
"id": "mp-759292",
"created_at": "2022-09-04T14:48:17.961915Z",
"structure_string": "Li4 Fe6 B6 O18\n1.0\n6.118168 0.000000 0.000000\n0.000000 8.161840 0.000000\n0.000000 4.075556 7.131519\nLi Fe B O\n4 6 6 18\ndirect\n0.000000 0.723994 0.311930 Li\n0.500000 0.989494 0.711838 Li\n0.000000 0.292789 0.978793 Li\n0.500000 0.296592 0.975725 Li\n0.251327 0.640045 0.010910 Fe\n0.748673 0.640045 0.010910 Fe\n0.748539 0.364117 0.617550 Fe\n0.251461 0.364117 0.617550 Fe\n0.248582 0.004621 0.369925 Fe\n0.751418 0.004621 0.369925 Fe\n0.500000 0.326167 0.326987 B\n0.000000 0.334716 0.327705 B\n0.249009 0.000309 0.005912 B\n0.750991 0.000309 0.005912 B\n0.500000 0.665206 0.669873 B\n0.000000 0.666331 0.668608 B\n0.766729 0.900322 0.195247 O\n0.233271 0.900322 0.195247 O\n0.000000 0.537753 0.202758 O\n0.500000 0.524198 0.204764 O\n0.000000 0.855561 0.548088 O\n0.500000 0.858346 0.558842 O\n0.264236 0.900514 0.904911 O\n0.735764 0.900514 0.904911 O\n0.000000 0.541105 0.602761 O\n0.500000 0.537419 0.610134 O\n0.500000 0.210293 0.249226 O\n0.000000 0.220463 0.248658 O\n0.500000 0.255747 0.518684 O\n0.000000 0.270597 0.514900 O\n0.000000 0.592562 0.866738 O\n0.500000 0.592964 0.868663 O\n0.251632 0.195330 0.904141 O\n0.748368 0.195330 0.904141 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.337198520814272,
"density_atomic": 0.09547450126032131,
"volume": 356.11602628114713,
"volume_molar": 6.307590697520375,
"formula_full": "Li4 Fe6 B6 O18",
"formula_reduced": "Li2Fe3(BO3)3",
"formula_anonymous": "A2B3C3D9",
"energy": -255.42848321,
"energy_per_atom": -7.512602447352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -229.52648321,
"band_gap": 0.5566,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.2028392,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.351000Z",
"spacegroup": 6
},
{
"id": "mp-1233446",
"created_at": "2022-09-04T14:48:17.084790Z",
"structure_string": "Sr4 Ca1 S4 O16\n1.0\n0.000000 0.000000 5.166310\n4.776055 0.418459 0.000000\n1.328586 16.567758 0.000000\nSr Ca S O\n4 1 4 16\ndirect\n0.250000 0.246601 0.585852 Sr\n0.250000 0.346448 0.163092 Sr\n0.750000 0.760406 0.413241 Sr\n0.750000 0.603423 0.850580 Sr\n0.250000 0.965214 0.997558 Ca\n0.250000 0.189715 0.815240 S\n0.250000 0.224046 0.388446 S\n0.750000 0.797516 0.175753 S\n0.750000 0.786404 0.614277 S\n0.750000 0.484688 0.181576 O\n0.750000 0.097906 0.613565 O\n0.250000 0.501467 0.809762 O\n0.250000 0.915727 0.384224 O\n0.750000 0.627197 0.697600 O\n0.750000 0.881911 0.257312 O\n0.250000 0.397894 0.307055 O\n0.250000 0.101647 0.735195 O\n0.016148 0.073309 0.864916 O\n0.484981 0.285944 0.435816 O\n0.510445 0.910889 0.129951 O\n0.984141 0.717142 0.567210 O\n0.989555 0.910889 0.129951 O\n0.515859 0.717142 0.567210 O\n0.483852 0.073309 0.864916 O\n0.015019 0.285944 0.435816 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-S-Sr",
"density": 3.169509273154802,
"density_atomic": 0.0615869387504693,
"volume": 405.93022655813525,
"volume_molar": 9.778275852287123,
"formula_full": "Sr4 Ca1 S4 O16",
"formula_reduced": "Sr4Ca(SO4)4",
"formula_anonymous": "AB4C4D16",
"energy": -167.06857721,
"energy_per_atom": -6.6827430884,
"energy_above_hull": null,
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"energy_uncorrected": -156.07657721,
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"updated_at": "2021-11-28T01:38:49.711000Z",
"spacegroup": 6
},
{
"id": "mp-762224",
"created_at": "2022-09-04T14:48:16.872788Z",
"structure_string": "Li4 Cu3 Sb1 P4 O16\n1.0\n6.326518 0.000000 0.000000\n0.000000 4.788807 0.000000\n0.000000 0.312822 10.260595\nLi Cu Sb P O\n4 3 1 4 16\ndirect\n0.256519 0.003111 0.018465 Li\n0.743481 0.003111 0.018465 Li\n0.744385 0.497320 0.483785 Li\n0.255615 0.497320 0.483785 Li\n0.500000 0.952282 0.282181 Cu\n0.500000 0.549688 0.787719 Cu\n0.000000 0.440147 0.214479 Cu\n0.000000 0.026336 0.714836 Sb\n0.000000 0.907966 0.395378 P\n0.000000 0.582019 0.920711 P\n0.500000 0.423697 0.097881 P\n0.500000 0.088283 0.584079 P\n0.000000 0.777318 0.542047 O\n0.199810 0.781014 0.333521 O\n0.800190 0.781014 0.333521 O\n0.500000 0.767511 0.602825 O\n0.500000 0.746988 0.101538 O\n0.193819 0.713608 0.841712 O\n0.806181 0.713608 0.841712 O\n0.000000 0.707276 0.057118 O\n0.500000 0.314502 0.954451 O\n0.698586 0.289205 0.165158 O\n0.301414 0.289205 0.165158 O\n0.000000 0.262501 0.924536 O\n0.000000 0.230727 0.396684 O\n0.695673 0.229043 0.648989 O\n0.304327 0.229043 0.648989 O\n0.500000 0.196158 0.440276 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cu",
"Sb",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P-Sb",
"density": 3.846321520957391,
"density_atomic": 0.09007274604380881,
"volume": 310.85984639994876,
"volume_molar": 6.685863398758824,
"formula_full": "Li4 Cu3 Sb1 P4 O16",
"formula_reduced": "Li4Cu3Sb(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -187.20909891,
"energy_per_atom": -6.686039246785714,
"energy_above_hull": null,
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"energy_uncorrected": -176.21709891,
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"updated_at": "2021-11-28T01:38:46.204000Z",
"spacegroup": 6
},
{
"id": "mp-1218377",
"created_at": "2022-09-04T14:48:16.625417Z",
"structure_string": "Sr1 Ca3 Br2 N2\n1.0\n3.778165 0.000000 0.000000\n0.000000 6.546075 0.000000\n0.000000 2.183514 7.075525\nSr Ca Br N\n1 3 2 2\ndirect\n0.500000 0.272352 0.686902 Sr\n0.000000 0.776215 0.665410 Ca\n0.500000 0.726146 0.321861 Ca\n0.000000 0.225389 0.322914 Ca\n0.000000 0.990815 0.010602 Br\n0.500000 0.504207 0.004546 Br\n0.000000 0.508695 0.492478 N\n0.500000 0.996181 0.495287 N\n",
"nsites": 8,
"nelements": 4,
"elements": [
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"Ca",
"Br",
"N"
],
"chemical_system": "Br-Ca-N-Sr",
"density": 3.75463375650975,
"density_atomic": 0.04571612587846125,
"volume": 174.99295590506563,
"volume_molar": 13.17290265585973,
"formula_full": "Sr1 Ca3 Br2 N2",
"formula_reduced": "SrCa3(BrN)2",
"formula_anonymous": "AB2C2D3",
"energy": -40.40334509,
"energy_per_atom": -5.05041813625,
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"updated_at": "2021-11-28T01:38:45.259000Z",
"spacegroup": 6
},
{
"id": "mp-1239221",
"created_at": "2022-09-04T14:48:16.557702Z",
"structure_string": "Ta1 Cr3 Ag2 S8\n1.0\n3.460653 0.000000 0.000000\n0.000000 5.936373 0.000000\n0.000000 0.355997 12.862431\nTa Cr Ag S\n1 3 2 8\ndirect\n0.500000 0.528334 0.251560 Ta\n0.000000 0.018292 0.757577 Cr\n0.000000 0.972140 0.247368 Cr\n0.500000 0.484346 0.742880 Cr\n0.500000 0.504783 0.994425 Ag\n0.000000 0.010009 0.506150 Ag\n0.500000 0.162944 0.860002 S\n0.500000 0.846761 0.132176 S\n0.000000 0.657450 0.371159 S\n0.000000 0.340831 0.640476 S\n0.000000 0.659024 0.847100 S\n0.000000 0.324615 0.146307 S\n0.500000 0.146902 0.348573 S\n0.500000 0.843567 0.654246 S\n",
"nsites": 14,
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"elements": [
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"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 5.085090603556795,
"density_atomic": 0.05298168201638368,
"volume": 264.2422714263911,
"volume_molar": 11.366458237656094,
"formula_full": "Ta1 Cr3 Ag2 S8",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -91.94564145,
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"updated_at": "2021-11-28T01:38:43.707000Z",
"spacegroup": 6
},
{
"id": "mp-1224683",
"created_at": "2022-09-04T14:48:16.169627Z",
"structure_string": "Mg1 Sc8 Ga15 Cu29\n1.0\n8.316558 0.000000 0.000000\n0.000000 8.471834 0.000000\n0.000000 4.156684 11.019396\nMg Sc Ga Cu\n1 8 15 29\ndirect\n0.000000 0.173167 0.485156 Mg\n0.725438 0.809909 0.373926 Sc\n0.712681 0.189148 0.634805 Sc\n0.287319 0.189148 0.634805 Sc\n0.274562 0.809909 0.373926 Sc\n0.500000 0.696546 0.999883 Sc\n0.500000 0.301434 0.000913 Sc\n0.000000 0.608725 0.775168 Sc\n0.000000 0.396745 0.214218 Sc\n0.500000 0.637081 0.262451 Ga\n0.500000 0.364968 0.740917 Ga\n0.500000 0.898749 0.739196 Ga\n0.500000 0.097481 0.260511 Ga\n0.660350 0.592984 0.816153 Ga\n0.659741 0.409572 0.181378 Ga\n0.340259 0.409572 0.181378 Ga\n0.339650 0.592984 0.816153 Ga\n0.500000 0.064194 0.874170 Ga\n0.500000 0.934673 0.124501 Ga\n0.500000 0.500897 0.500849 Ga\n0.500000 0.001276 0.499945 Ga\n0.500000 0.703939 0.596934 Ga\n0.500000 0.299838 0.403709 Ga\n0.000000 0.508941 0.500977 Ga\n0.775532 0.702316 0.154419 Cu\n0.778744 0.300785 0.845023 Cu\n0.222999 0.854502 0.845706 Cu\n0.220333 0.143001 0.156180 Cu\n0.221256 0.300785 0.845023 Cu\n0.224468 0.702316 0.154419 Cu\n0.779667 0.143001 0.156180 Cu\n0.777001 0.854502 0.845706 Cu\n0.761055 0.538519 0.622249 Cu\n0.764636 0.460928 0.378812 Cu\n0.251992 0.149362 0.372724 Cu\n0.240461 0.859288 0.618277 Cu\n0.235364 0.460928 0.378812 Cu\n0.238945 0.538519 0.622249 Cu\n0.759539 0.859288 0.618277 Cu\n0.748008 0.149362 0.372724 Cu\n0.000000 0.943403 0.124567 Cu\n0.000000 0.058199 0.877427 Cu\n0.748372 0.001144 0.999537 Cu\n0.251628 0.001144 0.999537 Cu\n0.000000 0.684626 0.297482 Cu\n0.000000 0.307379 0.696814 Cu\n0.000000 0.971352 0.698273 Cu\n0.000000 0.022135 0.312919 Cu\n0.000000 0.747347 0.001787 Cu\n0.000000 0.254223 0.998764 Cu\n0.830341 0.501698 0.997896 Cu\n0.169659 0.501698 0.997896 Cu\n0.000000 0.796372 0.518296 Cu\n",
"nsites": 53,
"nelements": 4,
"elements": [
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"Sc",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Mg-Sc",
"density": 6.999505000270126,
"density_atomic": 0.06826483125936043,
"volume": 776.3880613523478,
"volume_molar": 8.821732433674253,
"formula_full": "Mg1 Sc8 Ga15 Cu29",
"formula_reduced": "MgSc8Ga15Cu29",
"formula_anonymous": "AB8C15D29",
"energy": -227.21510352,
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"updated_at": "2021-11-28T01:40:09.510000Z",
"spacegroup": 6
},
{
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}