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"results": [
{
"id": "mp-1218959",
"created_at": "2022-09-04T14:48:07.173813Z",
"structure_string": "Sr10 Ca4 Cu10 Bi11 O40\n1.0\n-7.958654 -2.653405 0.000000\n5.305462 -2.652476 -15.870477\n2.652271 -7.958357 0.000000\nSr Ca Cu Bi O\n10 4 10 11 40\ndirect\n0.409389 0.218779 0.790611 Sr\n0.609028 0.216454 0.391042 Sr\n0.808968 0.216441 0.992525 Sr\n0.007473 0.216441 0.591035 Sr\n0.207426 0.216454 0.192505 Sr\n0.392574 0.783546 0.607495 Sr\n0.592527 0.783559 0.208965 Sr\n0.791032 0.783559 0.807475 Sr\n0.990972 0.783546 0.408958 Sr\n0.190611 0.781221 0.009389 Sr\n0.501599 0.000000 0.497803 Ca\n0.702213 0.000000 0.101519 Ca\n0.897787 0.000000 0.698481 Ca\n0.098401 0.000000 0.302197 Ca\n0.049318 0.102291 0.949666 Cu\n0.250328 0.102293 0.547067 Cu\n0.451965 0.102293 0.150640 Cu\n0.652973 0.102291 0.748043 Cu\n0.850577 0.101154 0.349423 Cu\n0.749423 0.898846 0.450577 Cu\n0.947027 0.897709 0.051957 Cu\n0.148035 0.897707 0.649360 Cu\n0.349672 0.897707 0.252933 Cu\n0.550682 0.897709 0.850334 Cu\n0.197554 0.395124 0.802848 Bi\n0.397204 0.395127 0.402458 Bi\n0.597922 0.395127 0.002416 Bi\n0.797570 0.395124 0.602028 Bi\n0.997561 0.395122 0.202439 Bi\n0.602439 0.604878 0.597561 Bi\n0.802430 0.604876 0.197972 Bi\n0.002078 0.604873 0.797584 Bi\n0.202796 0.604873 0.397542 Bi\n0.402446 0.604876 0.997152 Bi\n0.300000 0.000000 0.900000 Bi\n0.132707 0.264292 0.867696 O\n0.332332 0.264295 0.468394 O\n0.531963 0.264295 0.067311 O\n0.731585 0.264292 0.668012 O\n0.932192 0.264385 0.267808 O\n0.667808 0.735615 0.532192 O\n0.868415 0.735708 0.131988 O\n0.068037 0.735705 0.732689 O\n0.267668 0.735705 0.331606 O\n0.467293 0.735708 0.932304 O\n0.496815 0.393631 0.703185 O\n0.697432 0.393666 0.303491 O\n0.896537 0.393681 0.903831 O\n0.097144 0.393681 0.502488 O\n0.296235 0.393666 0.102843 O\n0.303765 0.606334 0.697157 O\n0.502856 0.606319 0.297512 O\n0.703462 0.606319 0.896169 O\n0.902568 0.606334 0.496509 O\n0.103185 0.606369 0.096815 O\n0.251389 0.101626 0.048993 O\n0.450237 0.101626 0.649381 O\n0.651084 0.101389 0.249158 O\n0.850721 0.101442 0.849279 O\n0.050305 0.101389 0.449453 O\n0.649245 0.898584 0.650178 O\n0.849340 0.898584 0.251238 O\n0.049468 0.898362 0.851207 O\n0.249267 0.898534 0.450733 O\n0.448894 0.898362 0.050431 O\n0.549695 0.898611 0.350547 O\n0.749279 0.898558 0.950721 O\n0.948916 0.898611 0.550842 O\n0.149763 0.898374 0.150619 O\n0.348612 0.898374 0.751007 O\n0.151106 0.101638 0.749569 O\n0.350733 0.101466 0.349267 O\n0.550532 0.101638 0.948793 O\n0.750660 0.101416 0.548762 O\n0.950755 0.101416 0.149822 O\n",
"nsites": 75,
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"elements": [
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"Ca",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Cu-O-Sr",
"density": 6.855015038625274,
"density_atomic": 0.06715071800000424,
"volume": 1116.8905148563751,
"volume_molar": 8.968095858631951,
"formula_full": "Sr10 Ca4 Cu10 Bi11 O40",
"formula_reduced": "Sr10Ca4Cu10Bi11O40",
"formula_anonymous": "A4B10C10D11E40",
"energy": -454.8492955,
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"energy_uncorrected": -427.3692955,
"band_gap": 0.6315999999999997,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.565000Z",
"spacegroup": 87
},
{
"id": "mp-1218743",
"created_at": "2022-09-04T14:48:07.187507Z",
"structure_string": "Sr2 Li1 N1\n1.0\n-1.961748 1.961748 6.918031\n1.961748 -1.961748 6.918031\n1.961748 1.961748 -6.918031\nSr Li N\n2 1 1\ndirect\n0.664167 0.664167 0.000000 Sr\n0.350064 0.350064 0.000000 Sr\n0.980738 0.980738 0.000000 Li\n0.838031 0.838031 0.000000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Li",
"N"
],
"chemical_system": "Li-N-Sr",
"density": 3.059087793614269,
"density_atomic": 0.037560473560186075,
"volume": 106.49492993187341,
"volume_molar": 16.033186456901973,
"formula_full": "Sr2 Li1 N1",
"formula_reduced": "Sr2LiN",
"formula_anonymous": "ABC2",
"energy": -15.09722172,
"energy_per_atom": -3.77430543,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -14.73622172,
"band_gap": 0.0,
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"total_magnetization": 7.36e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.136000Z",
"spacegroup": 107
},
{
"id": "mp-6119",
"created_at": "2022-09-04T14:48:07.192388Z",
"structure_string": "Na2 Nd2 Ti3 O10\n1.0\n-1.925498 1.925498 14.385696\n1.925498 -1.925498 14.385696\n1.925498 1.925498 -14.385696\nNa Nd Ti O\n2 2 3 10\ndirect\n0.712019 0.712019 0.000000 Na\n0.287981 0.287981 0.000000 Na\n0.575261 0.575261 0.000000 Nd\n0.424739 0.424739 0.000000 Nd\n0.853264 0.853264 0.000000 Ti\n0.146736 0.146736 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.368218 0.868218 0.500000 O\n0.868218 0.368218 0.500000 O\n0.631782 0.131782 0.500000 O\n0.131782 0.631782 0.500000 O\n0.792028 0.792028 0.000000 O\n0.207972 0.207972 0.000000 O\n0.500000 0.000000 0.500000 O\n0.067349 0.067349 0.000000 O\n0.932651 0.932651 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 17,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "Na-Nd-O-Ti",
"density": 4.966296091670517,
"density_atomic": 0.0796841433015027,
"volume": 213.3423200106038,
"volume_molar": 7.55751459511071,
"formula_full": "Na2 Nd2 Ti3 O10",
"formula_reduced": "Na2Nd2Ti3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -142.49490984,
"energy_per_atom": -8.38205352,
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"energy_uncorrected": -135.62490984,
"band_gap": 2.0423,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:30.976000Z",
"spacegroup": 139
},
{
"id": "mp-686765",
"created_at": "2022-09-04T14:48:07.193627Z",
"structure_string": "Y2 Ti4 Cd2 O12 F2\n1.0\n-3.547916 3.703688 5.089687\n3.547916 -3.703688 5.089687\n3.547916 3.703688 -5.089687\nY Ti Cd O F\n2 4 2 12 2\ndirect\n0.500000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.500000 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.428187 0.168352 0.841515 O\n0.415401 0.165401 0.250000 O\n0.428187 0.586672 0.259835 O\n0.826837 0.168352 0.240165 O\n0.826837 0.586672 0.658485 O\n0.829103 0.579103 0.250000 O\n0.173163 0.413328 0.341515 O\n0.170897 0.420897 0.750000 O\n0.173163 0.831648 0.759835 O\n0.571813 0.413328 0.740165 O\n0.584599 0.834599 0.750000 O\n0.571813 0.831648 0.158485 O\n0.866247 0.116247 0.750000 F\n0.133753 0.883753 0.250000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"Ti",
"Cd",
"O",
"F"
],
"chemical_system": "Cd-F-O-Ti-Y",
"density": 5.115235582750785,
"density_atomic": 0.08223636220508107,
"volume": 267.5215611451342,
"volume_molar": 7.322965897958841,
"formula_full": "Y2 Ti4 Cd2 O12 F2",
"formula_reduced": "YTi2CdO6F",
"formula_anonymous": "ABCD2E6",
"energy": -179.63232476999997,
"energy_per_atom": -8.165105671363635,
"energy_above_hull": null,
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"energy_uncorrected": -170.46432477,
"band_gap": 1.209,
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"total_magnetization": 5.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.959000Z",
"spacegroup": 74
},
{
"id": "mp-1095578",
"created_at": "2022-09-04T14:48:07.203737Z",
"structure_string": "Ga10 Ni2\n1.0\n-3.179704 3.179704 4.953055\n3.179704 -3.179704 4.953055\n3.179704 3.179704 -4.953055\nGa Ni\n10 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.006392 0.506392 0.799766 Ga\n0.706626 0.206626 0.200234 Ga\n0.506392 0.706626 0.500000 Ga\n0.206626 0.006392 0.500000 Ga\n0.993608 0.493608 0.200234 Ga\n0.293374 0.793374 0.799766 Ga\n0.493608 0.293374 0.500000 Ga\n0.793374 0.993608 0.500000 Ga\n0.750000 0.750000 0.000000 Ni\n0.250000 0.250000 0.000000 Ni\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni",
"density": 6.752987278391942,
"density_atomic": 0.059906606328304614,
"volume": 200.31179757098428,
"volume_molar": 10.052548673842445,
"formula_full": "Ga10 Ni2",
"formula_reduced": "Ga5Ni",
"formula_anonymous": "AB5",
"energy": -44.01671288,
"energy_per_atom": -3.6680594066666665,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:23.244000Z",
"spacegroup": 140
},
{
"id": "mp-606313",
"created_at": "2022-09-04T14:48:07.205304Z",
"structure_string": "Cr4 O8 F8\n1.0\n5.161671 0.000000 0.000000\n0.000000 6.080968 0.000000\n0.000000 0.292399 9.194096\nCr O F\n4 8 8\ndirect\n0.935459 0.690947 0.622246 Cr\n0.435459 0.309053 0.877754 Cr\n0.564541 0.690947 0.122246 Cr\n0.064541 0.309053 0.377754 Cr\n0.898879 0.116566 0.313461 O\n0.398879 0.883434 0.186539 O\n0.601121 0.116566 0.813461 O\n0.101121 0.883434 0.686539 O\n0.182431 0.196373 0.940988 O\n0.817569 0.803627 0.059012 O\n0.317569 0.196373 0.440988 O\n0.682431 0.803627 0.559012 O\n0.133647 0.645373 0.458632 F\n0.176628 0.448420 0.216972 F\n0.823372 0.551580 0.783028 F\n0.366353 0.645373 0.958632 F\n0.633647 0.354627 0.041368 F\n0.866353 0.354627 0.541368 F\n0.323372 0.448420 0.716972 F\n0.676628 0.551580 0.283028 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cr-F-O",
"density": 2.8078074580720176,
"density_atomic": 0.06930393976901893,
"volume": 288.5838823399855,
"volume_molar": 8.689463802593353,
"formula_full": "Cr4 O8 F8",
"formula_reduced": "Cr(OF)2",
"formula_anonymous": "AB2C2",
"energy": -130.49210052,
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"updated_at": "2021-11-28T01:38:30.725000Z",
"spacegroup": 14
},
{
"id": "mp-1219292",
"created_at": "2022-09-04T14:48:07.210997Z",
"structure_string": "Sc4 Zn4 Cu4\n1.0\n-2.536532 -4.436659 0.000000\n-2.574193 4.458403 0.000000\n0.000000 0.000000 -8.313616\nSc Zn Cu\n4 4 4\ndirect\n0.665050 0.332497 0.563819 Sc\n0.329737 0.664885 0.450010 Sc\n0.329737 0.664885 0.049990 Sc\n0.665050 0.332497 0.936181 Sc\n0.669537 0.834784 0.750000 Zn\n0.831030 0.662126 0.250000 Zn\n0.831027 0.168919 0.250000 Zn\n0.337462 0.168723 0.250000 Zn\n0.000154 0.000067 0.500383 Cu\n0.000154 0.000067 0.999617 Cu\n0.170574 0.337038 0.750000 Cu\n0.170490 0.833511 0.750000 Cu\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cu-Sc-Zn",
"density": 6.112970317172428,
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"volume": 188.96598445621993,
"volume_molar": 9.483164643727736,
"formula_full": "Sc4 Zn4 Cu4",
"formula_reduced": "ScZnCu",
"formula_anonymous": "ABC",
"energy": -50.30943203000001,
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},
{
"id": "mp-541075",
"created_at": "2022-09-04T14:48:07.215115Z",
"structure_string": "Rb4 Mo6 O20\n1.0\n4.187829 7.292964 0.000000\n-4.187829 7.292964 0.000000\n0.000000 1.289337 9.279297\nRb Mo O\n4 6 20\ndirect\n0.406677 0.230352 0.158846 Rb\n0.769648 0.593323 0.341154 Rb\n0.593323 0.769648 0.841154 Rb\n0.230352 0.406677 0.658846 Rb\n0.178322 0.033603 0.478419 Mo\n0.966397 0.821678 0.021581 Mo\n0.821678 0.966397 0.521581 Mo\n0.033603 0.178322 0.978419 Mo\n0.285520 0.714480 0.250000 Mo\n0.714480 0.285520 0.750000 Mo\n0.343735 0.891611 0.320969 O\n0.108389 0.656265 0.179031 O\n0.656265 0.108389 0.679031 O\n0.891611 0.343735 0.820969 O\n0.943775 0.105401 0.592661 O\n0.894599 0.056225 0.907339 O\n0.056225 0.894599 0.407339 O\n0.105401 0.943775 0.092661 O\n0.327852 0.949765 0.616622 O\n0.050235 0.672148 0.883378 O\n0.672148 0.050235 0.383378 O\n0.949765 0.327852 0.116622 O\n0.142491 0.254919 0.419720 O\n0.745081 0.857509 0.080280 O\n0.857509 0.745081 0.580280 O\n0.254919 0.142491 0.919720 O\n0.468246 0.636118 0.117941 O\n0.363882 0.531754 0.382059 O\n0.531754 0.363882 0.882059 O\n0.636118 0.468246 0.617941 O\n",
"nsites": 30,
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"elements": [
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"density": 3.6254001100023894,
"density_atomic": 0.05292771853419892,
"volume": 566.8107530577893,
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"formula_full": "Rb4 Mo6 O20",
"formula_reduced": "Rb2Mo3O10",
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"energy": -231.23279416,
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{
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{
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}