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{
"id": "mp-1272313",
"created_at": "2022-09-04T14:40:04.629712Z",
"structure_string": "Li8 Ni4 O8 F4\n1.0\n-1.412595 2.445799 0.000970\n3.164919 0.202639 14.323911\n4.451155 2.569874 0.091775\nLi Ni O F\n8 4 8 4\ndirect\n0.833292 0.666634 0.833275 Li\n0.333315 0.666655 0.333303 Li\n0.583254 0.166577 0.083395 Li\n0.083267 0.166624 0.583340 Li\n0.165386 0.331299 0.167124 Li\n0.665381 0.331269 0.667233 Li\n0.501187 0.002030 0.499415 Li\n0.001191 0.002042 0.999372 Li\n0.417288 0.834316 0.917305 Ni\n0.249441 0.499046 0.749260 Ni\n0.917255 0.834328 0.417309 Ni\n0.749440 0.499040 0.249258 Ni\n0.955001 0.909979 0.731249 O\n0.454969 0.909980 0.231294 O\n0.711922 0.423425 0.935147 O\n0.211869 0.423358 0.435143 O\n0.287362 0.574784 0.063441 O\n0.787339 0.574718 0.563466 O\n0.879235 0.758638 0.103340 O\n0.379217 0.758632 0.603299 O\n0.042329 0.084284 0.293620 F\n0.542294 0.084287 0.793575 F\n0.624393 0.249051 0.373409 F\n0.124377 0.249012 0.873425 F\n",
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},
{
"id": "mp-1017488",
"created_at": "2022-09-04T14:40:04.630601Z",
"structure_string": "Rb2 La2 Mg12\n1.0\n5.427793 0.000000 0.000000\n0.000000 7.231186 0.000000\n0.000000 0.000000 12.062097\nRb La Mg\n2 2 12\ndirect\n0.000000 0.000000 0.148801 Rb\n0.000000 0.500000 0.648801 Rb\n0.500000 0.000000 0.342606 La\n0.500000 0.500000 0.842606 La\n0.500000 0.215351 0.585513 Mg\n0.500000 0.784649 0.585513 Mg\n0.500000 0.000000 0.846073 Mg\n0.000000 0.248441 0.412271 Mg\n0.000000 0.751559 0.412271 Mg\n0.000000 0.000000 0.666957 Mg\n0.500000 0.715351 0.085513 Mg\n0.500000 0.284649 0.085513 Mg\n0.500000 0.500000 0.346073 Mg\n0.000000 0.748441 0.912271 Mg\n0.000000 0.251559 0.912271 Mg\n0.000000 0.500000 0.166957 Mg\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.5969507762342188,
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"volume": 473.4298378265639,
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"formula_full": "Rb2 La2 Mg12",
"formula_reduced": "RbLaMg6",
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"updated_at": "2021-11-28T01:34:48.246000Z",
"spacegroup": 38
},
{
"id": "mp-6123",
"created_at": "2022-09-04T14:40:04.633452Z",
"structure_string": "Ba2 Pd1 O2 F2\n1.0\n-2.112058 2.112058 7.106441\n2.112058 -2.112058 7.106441\n2.112058 2.112058 -7.106441\nBa Pd O F\n2 1 2 2\ndirect\n0.635008 0.635008 0.000000 Ba\n0.364992 0.364992 0.000000 Ba\n0.000000 0.000000 0.000000 Pd\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.250000 0.750000 0.500000 F\n0.750000 0.250000 0.500000 F\n",
"nsites": 7,
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"elements": [
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"F"
],
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"density_atomic": 0.055204466001647086,
"volume": 126.80133523601418,
"volume_molar": 10.90879270496036,
"formula_full": "Ba2 Pd1 O2 F2",
"formula_reduced": "Ba2Pd(OF)2",
"formula_anonymous": "AB2C2D2",
"energy": -42.50169674,
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"updated_at": "2021-11-28T01:34:48.860000Z",
"spacegroup": 139
},
{
"id": "mp-1522056",
"created_at": "2022-09-04T14:40:04.639655Z",
"structure_string": "Ca1 Eu1 Ti1 Sn1 O6\n1.0\n-0.000000 -4.002960 -4.002960\n4.002960 0.000000 -4.002960\n4.002960 -4.002960 -0.000000\nCa Eu Ti Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 -0.000000 -0.000000 Sn\n0.744336 0.255664 0.255664 O\n0.255664 0.744336 0.744336 O\n0.744336 0.255664 0.744336 O\n0.255664 0.744336 0.255664 O\n0.744336 0.744336 0.255664 O\n0.255664 0.255664 0.744336 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.884634504066825,
"density_atomic": 0.07795181887126978,
"volume": 128.28437033026867,
"volume_molar": 7.725465354368456,
"formula_full": "Ca1 Eu1 Ti1 Sn1 O6",
"formula_reduced": "CaEuTiSnO6",
"formula_anonymous": "ABCDE6",
"energy": -83.95106841,
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"spacegroup": 216
},
{
"id": "mp-560870",
"created_at": "2022-09-04T14:40:04.654614Z",
"structure_string": "Ba2 Ga4 B4 O14\n1.0\n4.391647 -5.936014 0.000000\n4.391647 5.936014 0.000000\n0.000000 0.000000 5.927390\nBa Ga B O\n2 4 4 14\ndirect\n0.805557 0.805557 0.250000 Ba\n0.194443 0.194443 0.750000 Ba\n0.869547 0.288691 0.250000 Ga\n0.711309 0.130453 0.750000 Ga\n0.288691 0.869547 0.250000 Ga\n0.130453 0.711309 0.750000 Ga\n0.497653 0.719064 0.750000 B\n0.502347 0.280936 0.250000 B\n0.280936 0.502347 0.250000 B\n0.719064 0.497653 0.750000 B\n0.865505 0.134495 0.500000 O\n0.332269 0.332269 0.250000 O\n0.134495 0.865505 0.000000 O\n0.678466 0.413044 0.250000 O\n0.134495 0.865505 0.500000 O\n0.865505 0.134495 0.000000 O\n0.667731 0.667731 0.750000 O\n0.907093 0.511085 0.750000 O\n0.321534 0.586956 0.750000 O\n0.488915 0.092907 0.250000 O\n0.092907 0.488915 0.250000 O\n0.413044 0.678466 0.250000 O\n0.586956 0.321534 0.750000 O\n0.511085 0.907093 0.750000 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Ba-Ga-O",
"density": 4.410226249484616,
"density_atomic": 0.07765964519776211,
"volume": 309.0408144266361,
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"formula_full": "Ba2 Ga4 B4 O14",
"formula_reduced": "BaGa2B2O7",
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"energy": -178.26744159999998,
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"updated_at": "2021-11-28T01:34:49.159000Z",
"spacegroup": 63
},
{
"id": "mp-1190453",
"created_at": "2022-09-04T14:40:04.656741Z",
"structure_string": "Pr6 As2 S10 Cl4\n1.0\n3.494440 11.097901 0.000000\n-3.494440 11.097901 0.000000\n0.000000 1.090842 7.029909\nPr As S Cl\n6 2 10 4\ndirect\n0.293468 0.707375 0.498910 Pr\n0.707375 0.293468 0.998910 Pr\n0.856788 0.437529 0.515279 Pr\n0.437529 0.856788 0.015279 Pr\n0.145518 0.548936 0.151637 Pr\n0.548936 0.145518 0.651637 Pr\n0.992498 0.609875 0.707185 As\n0.609875 0.992498 0.207185 As\n0.631821 0.521479 0.254254 S\n0.521479 0.631821 0.754254 S\n0.362667 0.478151 0.820731 S\n0.478151 0.362667 0.320731 S\n0.786686 0.680369 0.177698 S\n0.680369 0.786686 0.677698 S\n0.184756 0.347029 0.517513 S\n0.347029 0.184756 0.017513 S\n0.952851 0.803488 0.482286 S\n0.803488 0.952851 0.982286 S\n0.031003 0.233211 0.880508 Cl\n0.233211 0.031003 0.380508 Cl\n0.898329 0.117474 0.632219 Cl\n0.117474 0.898329 0.132219 Cl\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"S",
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],
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"density": 4.439502879926059,
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"volume": 545.2530872036374,
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"formula_full": "Pr6 As2 S10 Cl4",
"formula_reduced": "Pr3AsS5Cl2",
"formula_anonymous": "AB2C3D5",
"energy": -131.59560798,
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"spacegroup": 9
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{
"id": "mp-5732",
"created_at": "2022-09-04T14:40:04.613464Z",
"structure_string": "La8 Si8 O28\n1.0\n8.851169 0.000000 0.000000\n0.000000 5.527202 0.000000\n0.000000 5.489775 13.253165\nLa Si O\n8 8 28\ndirect\n0.607957 0.167992 0.589235 La\n0.107957 0.832008 0.910765 La\n0.392043 0.832008 0.410765 La\n0.892043 0.167992 0.089235 La\n0.811530 0.482201 0.766460 La\n0.311530 0.517799 0.733540 La\n0.188470 0.517799 0.233540 La\n0.688470 0.482201 0.266460 La\n0.494354 0.044090 0.179120 Si\n0.994354 0.955910 0.320880 Si\n0.505646 0.955910 0.820880 Si\n0.005646 0.044090 0.679120 Si\n0.245258 0.249791 0.026407 Si\n0.745258 0.750209 0.473593 Si\n0.754742 0.750209 0.973593 Si\n0.254742 0.249791 0.526407 Si\n0.670226 0.968397 0.169981 O\n0.170226 0.031603 0.330019 O\n0.329774 0.031603 0.830019 O\n0.829774 0.968397 0.669981 O\n0.412371 0.760616 0.240229 O\n0.912371 0.239384 0.259771 O\n0.587629 0.239384 0.759771 O\n0.087629 0.760616 0.740229 O\n0.476514 0.219378 0.249461 O\n0.976514 0.780622 0.250539 O\n0.523486 0.780622 0.750539 O\n0.023486 0.219378 0.749461 O\n0.242018 0.437363 0.906844 O\n0.742018 0.562637 0.593156 O\n0.757982 0.562637 0.093156 O\n0.257982 0.437363 0.406844 O\n0.080488 0.200932 0.567640 O\n0.580488 0.799068 0.932360 O\n0.919512 0.799068 0.432360 O\n0.419512 0.200932 0.067640 O\n0.346745 0.972763 0.552527 O\n0.846745 0.027237 0.947473 O\n0.653255 0.027237 0.447473 O\n0.153255 0.972763 0.052527 O\n0.355340 0.416755 0.580245 O\n0.855340 0.583245 0.919755 O\n0.644660 0.583245 0.419755 O\n0.144660 0.416755 0.080245 O\n",
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{
"id": "mp-758923",
"created_at": "2022-09-04T14:40:04.620994Z",
"structure_string": "Sb4 As4 Au4 F36\n1.0\n9.293101 0.000000 0.000000\n0.000000 8.148383 0.000000\n0.000000 6.966788 10.934917\nSb As Au F\n4 4 4 36\ndirect\n0.675295 0.662396 0.078389 Sb\n0.175295 0.337604 0.421611 Sb\n0.824705 0.662396 0.578389 Sb\n0.324705 0.337604 0.921611 Sb\n0.636120 0.136213 0.613724 As\n0.136120 0.863787 0.886276 As\n0.863880 0.136213 0.113724 As\n0.363880 0.863787 0.386276 As\n0.707612 0.377447 0.418465 Au\n0.207612 0.622553 0.081535 Au\n0.792388 0.377447 0.918465 Au\n0.292388 0.622553 0.581535 Au\n0.686185 0.935694 0.012534 F\n0.178151 0.616458 0.336680 F\n0.749752 0.623425 0.234776 F\n0.535374 0.199611 0.699083 F\n0.103359 0.309470 0.567869 F\n0.028877 0.050839 0.868558 F\n0.485404 0.650865 0.139593 F\n0.371312 0.334524 0.470132 F\n0.871312 0.665476 0.029868 F\n0.265368 0.001170 0.778429 F\n0.985404 0.349135 0.360407 F\n0.765368 0.998830 0.721571 F\n0.249752 0.376575 0.265224 F\n0.678151 0.383542 0.163320 F\n0.528877 0.949161 0.631442 F\n0.603359 0.690530 0.932131 F\n0.035374 0.800389 0.800917 F\n0.186185 0.064306 0.487466 F\n0.813815 0.935694 0.512534 F\n0.964626 0.199611 0.199083 F\n0.396641 0.309470 0.067869 F\n0.471123 0.050839 0.368558 F\n0.321849 0.616458 0.836680 F\n0.750248 0.623425 0.734776 F\n0.234632 0.001170 0.278429 F\n0.014596 0.650865 0.639593 F\n0.734632 0.998830 0.221571 F\n0.128688 0.334524 0.970132 F\n0.628688 0.665476 0.529868 F\n0.514596 0.349135 0.860407 F\n0.971123 0.949161 0.131442 F\n0.896641 0.690530 0.432131 F\n0.464626 0.800389 0.300917 F\n0.250248 0.376575 0.765224 F\n0.821849 0.383542 0.663320 F\n0.313815 0.064306 0.987466 F\n",
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"formula_full": "Sb4 As4 Au4 F36",
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{
"id": "mp-1213373",
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"structure_string": "Eu8 Pd2\n1.0\n-5.989387 -5.989387 0.000000\n-5.989387 0.000000 -5.989387\n0.000000 -5.989387 -5.989387\nEu Pd\n8 2\ndirect\n0.615700 0.615700 0.615700 Eu\n0.152900 0.615700 0.615700 Eu\n0.615700 0.152900 0.615700 Eu\n0.597100 0.134300 0.134300 Eu\n0.134300 0.134300 0.134300 Eu\n0.615700 0.615700 0.152900 Eu\n0.134300 0.597100 0.134300 Eu\n0.134300 0.134300 0.597100 Eu\n0.000000 0.000000 0.000000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "Sr1 Mg16 Al12\n1.0\n-5.319174 5.319174 5.319174\n5.319174 -5.319174 5.319174\n5.319174 5.319174 -5.319174\nSr Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.361626 0.361626 0.361626 Mg\n0.717061 0.319517 0.319517 Mg\n0.638374 0.000000 0.000000 Mg\n0.282939 0.602456 0.602456 Mg\n0.000000 0.680483 0.397544 Mg\n0.602456 0.602456 0.282939 Mg\n0.397544 0.000000 0.680483 Mg\n0.000000 0.000000 0.638374 Mg\n0.319517 0.717061 0.319517 Mg\n0.680483 0.397544 0.000000 Mg\n0.680483 0.000000 0.397544 Mg\n0.319517 0.319517 0.717061 Mg\n0.000000 0.638374 0.000000 Mg\n0.602456 0.282939 0.602456 Mg\n0.397544 0.680483 0.000000 Mg\n0.000000 0.397544 0.680483 Mg\n0.817635 0.628892 0.628892 Al\n0.182365 0.811257 0.811257 Al\n0.000000 0.371108 0.188743 Al\n0.628892 0.817635 0.628892 Al\n0.371108 0.188743 0.000000 Al\n0.811257 0.182365 0.811257 Al\n0.188743 0.371108 0.000000 Al\n0.188743 0.000000 0.371108 Al\n0.811257 0.811257 0.182365 Al\n0.628892 0.628892 0.817635 Al\n0.371108 0.000000 0.188743 Al\n0.000000 0.188743 0.371108 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Mg-Sr",
"density": 2.2074844054609644,
"density_atomic": 0.048173191020562965,
"volume": 601.9945821654456,
"volume_molar": 12.50102107088862,
"formula_full": "Sr1 Mg16 Al12",
"formula_reduced": "Sr(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -73.39142923,
"energy_per_atom": -2.5307389389655173,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.39142923,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.277000Z",
"spacegroup": 217
},
{
"id": "mp-1093868",
"created_at": "2022-09-04T14:40:04.717153Z",
"structure_string": "Y1 Pb1 Au2\n1.0\n-5.531006 6.052441 8.567188\n5.531006 -6.052441 8.567188\n5.531006 6.052441 -8.567188\nY Pb Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Pb\n0.000000 0.245673 0.245673 Au\n0.000000 0.754327 0.754327 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Y",
"Pb",
"Au"
],
"chemical_system": "Au-Pb-Y",
"density": 0.9988257827601303,
"density_atomic": 0.0034867997693935325,
"volume": 1147.1837399759063,
"volume_molar": 172.71254899295369,
"formula_full": "Y1 Pb1 Au2",
"formula_reduced": "YPbAu2",
"formula_anonymous": "ABC2",
"energy": -11.8540122,
"energy_per_atom": -2.96350305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.8540122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1817035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.649000Z",
"spacegroup": 71
},
{
"id": "mp-15722",
"created_at": "2022-09-04T14:40:04.819755Z",
"structure_string": "Fe2 B4 Mo1\n1.0\n-1.493558 1.549257 6.298433\n1.493558 -1.549257 6.298433\n1.493558 1.549257 -6.298433\nFe B Mo\n2 4 1\ndirect\n0.815840 0.815840 0.000000 Fe\n0.184160 0.184160 0.000000 Fe\n0.425704 0.925704 0.500000 B\n0.574296 0.074296 0.500000 B\n0.347519 0.347519 0.000000 B\n0.652481 0.652481 0.000000 B\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Fe",
"B",
"Mo"
],
"chemical_system": "B-Fe-Mo",
"density": 7.146060473778043,
"density_atomic": 0.12007704045538733,
"volume": 58.295907139722814,
"volume_molar": 5.015230836104282,
"formula_full": "Fe2 B4 Mo1",
"formula_reduced": "Fe2B4Mo",
"formula_anonymous": "AB2C4",
"energy": -57.23370027,
"energy_per_atom": -8.176242895714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.23370027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4416267,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.614000Z",
"spacegroup": 71
}
]
}