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{
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"results": [
{
"id": "mp-1097569",
"created_at": "2022-09-04T14:39:09.868243Z",
"structure_string": "Zr2 Nb1 Pt1\n1.0\n-4.793933 5.746459 8.137670\n4.793933 -5.746459 8.137670\n4.793933 5.746459 -8.137670\nZr Nb Pt\n2 1 1\ndirect\n0.000000 0.245173 0.245173 Zr\n0.000000 0.754827 0.754827 Zr\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Pt\n",
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{
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"structure_string": "Pr1 Gd1 Zn2\n1.0\n3.691822 0.000000 0.000000\n0.000000 3.691822 0.000000\n0.000000 0.000000 7.264870\nPr Gd Zn\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.238215 Zn\n0.500000 0.500000 0.761785 Zn\n",
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},
{
"id": "mp-1186353",
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"structure_string": "Nd6 Np2\n1.0\n3.673930 -6.363433 0.000000\n3.673930 6.363433 0.000000\n0.000000 0.000000 5.950058\nNd Np\n6 2\ndirect\n0.830657 0.169343 0.750000 Nd\n0.338686 0.169343 0.750000 Nd\n0.830657 0.661314 0.750000 Nd\n0.169343 0.830657 0.250000 Nd\n0.661314 0.830657 0.250000 Nd\n0.169343 0.338686 0.250000 Nd\n0.666667 0.333333 0.250000 Np\n0.333333 0.666667 0.750000 Np\n",
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"formula_full": "Nd6 Np2",
"formula_reduced": "Nd3Np",
"formula_anonymous": "AB3",
"energy": -51.30567852,
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"updated_at": "2021-11-28T01:34:27.988000Z",
"spacegroup": 194
},
{
"id": "mp-548402",
"created_at": "2022-09-04T14:39:09.964677Z",
"structure_string": "Na1 W2 Br6 O2\n1.0\n3.722999 0.000000 0.843999\n1.363802 8.541736 2.617412\n-0.090192 0.318271 9.031187\nNa W Br O\n1 2 6 2\ndirect\n0.500000 0.500066 0.499933 Na\n0.000000 0.138629 0.861371 W\n0.000000 0.861324 0.138676 W\n0.121288 0.200433 0.556991 Br\n0.852207 0.147785 0.147802 Br\n0.878712 0.443008 0.799568 Br\n0.878681 0.799613 0.443025 Br\n0.121318 0.556976 0.200387 Br\n0.147793 0.852199 0.852215 Br\n0.500000 0.861842 0.138158 O\n0.500000 0.138125 0.861875 O\n",
"nsites": 11,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-Na-O-W",
"density": 5.253884027796089,
"density_atomic": 0.038580954177596036,
"volume": 285.1147731952078,
"volume_molar": 15.609102699427423,
"formula_full": "Na1 W2 Br6 O2",
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"formula_anonymous": "AB2C2D6",
"energy": -60.387618,
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"updated_at": "2021-11-28T01:34:33.537000Z",
"spacegroup": 71
},
{
"id": "mp-25219",
"created_at": "2022-09-04T14:39:10.409668Z",
"structure_string": "K8 Li8 Fe4 O16\n1.0\n9.103772 0.000000 0.000000\n0.000000 5.542339 0.000000\n0.000000 3.971809 10.492408\nK Li Fe O\n8 8 4 16\ndirect\n0.748470 0.233201 0.132740 K\n0.500613 0.290976 0.357468 K\n0.751530 0.233201 0.632740 K\n0.000613 0.709024 0.142532 K\n0.999387 0.290976 0.857468 K\n0.248470 0.766799 0.367260 K\n0.499387 0.709024 0.642532 K\n0.251530 0.766799 0.867260 K\n0.486690 0.640204 0.073754 Li\n0.246605 0.379887 0.195688 Li\n0.986690 0.359796 0.426246 Li\n0.746605 0.620113 0.304312 Li\n0.253395 0.379887 0.695688 Li\n0.013310 0.640204 0.573754 Li\n0.513310 0.359796 0.926246 Li\n0.753395 0.620113 0.804312 Li\n0.292520 0.109434 0.053726 Fe\n0.207480 0.109434 0.553726 Fe\n0.792520 0.890566 0.446274 Fe\n0.707480 0.890566 0.946274 Fe\n0.309211 0.262652 0.876907 O\n0.704947 0.245486 0.878874 O\n0.932451 0.719864 0.382918 O\n0.621192 0.790074 0.402114 O\n0.690789 0.737348 0.123093 O\n0.295053 0.754514 0.121126 O\n0.067549 0.280136 0.617082 O\n0.378808 0.209926 0.597886 O\n0.795053 0.245486 0.378874 O\n0.190789 0.262652 0.376907 O\n0.121192 0.209926 0.097886 O\n0.432451 0.280136 0.117082 O\n0.878808 0.790074 0.902114 O\n0.567549 0.719864 0.882918 O\n0.809211 0.737348 0.623093 O\n0.204947 0.754514 0.621126 O\n",
"nsites": 36,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-K-Li-O",
"density": 2.6588501693394515,
"density_atomic": 0.06800061997827903,
"volume": 529.4069379293782,
"volume_molar": 8.856008609809162,
"formula_full": "K8 Li8 Fe4 O16",
"formula_reduced": "K2Li2FeO4",
"formula_anonymous": "AB2C2D4",
"energy": -199.32879565,
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"updated_at": "2021-11-28T01:34:27.664000Z",
"spacegroup": 14
},
{
"id": "mp-1186007",
"created_at": "2022-09-04T14:39:09.502353Z",
"structure_string": "Na3 Ti1\n1.0\n4.904536 0.000000 0.000000\n0.000000 4.904536 0.000000\n0.000000 0.000000 4.904536\nNa Ti\n3 1\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Ti\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Na-Ti",
"density": 1.6444972129448103,
"density_atomic": 0.03390519225501655,
"volume": 117.97603063018076,
"volume_molar": 17.7617065690255,
"formula_full": "Na3 Ti1",
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"formula_anonymous": "AB3",
"energy": -8.59292291,
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"updated_at": "2021-11-28T01:34:24.503000Z",
"spacegroup": 221
},
{
"id": "mp-651087",
"created_at": "2022-09-04T14:39:10.455033Z",
"structure_string": "Gd13 Ge6 O31 F1\n1.0\n5.653660 -8.045827 0.000000\n5.653660 8.045827 0.000000\n-5.796505 0.000000 7.943534\nGd Ge O F\n13 6 31 1\ndirect\n0.057563 0.724660 0.148383 Gd\n0.724660 0.148383 0.057563 Gd\n0.530885 0.670592 0.814779 Gd\n0.994945 0.994945 0.994945 Gd\n0.939348 0.274374 0.845318 Gd\n0.845318 0.939348 0.274374 Gd\n0.475296 0.323526 0.171813 Gd\n0.274374 0.845318 0.939348 Gd\n0.323526 0.171813 0.475296 Gd\n0.148383 0.057563 0.724660 Gd\n0.670592 0.814779 0.530885 Gd\n0.171813 0.475296 0.323526 Gd\n0.814779 0.530885 0.670592 Gd\n0.657897 0.443181 0.930708 Ge\n0.066138 0.339808 0.553214 Ge\n0.553214 0.066138 0.339808 Ge\n0.339808 0.553214 0.066138 Ge\n0.930708 0.657897 0.443181 Ge\n0.443181 0.930708 0.657897 Ge\n0.823246 0.444035 0.893361 O\n0.749740 0.661065 0.068777 O\n0.333689 0.927892 0.247833 O\n0.490830 0.402291 0.748274 O\n0.251505 0.496817 0.584586 O\n0.402291 0.748274 0.490830 O\n0.444035 0.893361 0.823246 O\n0.591983 0.307729 0.005737 O\n0.990737 0.405951 0.686031 O\n0.247833 0.333689 0.927892 O\n0.686031 0.990737 0.405951 O\n0.893361 0.823246 0.444035 O\n0.405951 0.686031 0.990737 O\n0.927892 0.247833 0.333689 O\n0.307729 0.005737 0.591983 O\n0.584586 0.251505 0.496817 O\n0.069088 0.977021 0.244724 O\n0.098974 0.169859 0.549611 O\n0.496817 0.584586 0.251505 O\n0.549611 0.098974 0.169859 O\n0.022369 0.757129 0.928830 O\n0.928830 0.022369 0.757129 O\n0.684607 0.684607 0.684607 O\n0.977021 0.244723 0.069088 O\n0.005737 0.591983 0.307729 O\n0.169859 0.549611 0.098974 O\n0.068777 0.749740 0.661065 O\n0.748274 0.490830 0.402291 O\n0.244723 0.069088 0.977021 O\n0.757129 0.928830 0.022369 O\n0.661065 0.068777 0.749740 O\n0.297354 0.297354 0.297354 F\n",
"nsites": 51,
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"elements": [
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],
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"formula_full": "Gd13 Ge6 O31 F1",
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"spacegroup": 146
},
{
"id": "mp-1838903",
"created_at": "2022-09-04T14:39:09.506684Z",
"structure_string": "Ba2 Ca3 Tl2 Cr4 O12\n1.0\n3.940392 0.000000 -0.362843\n-0.033411 3.940250 -0.362843\n0.073954 0.074584 22.380403\nBa Ca Tl Cr O\n2 3 2 4 12\ndirect\n0.160818 0.160818 0.321634 Ba\n0.839182 0.839182 0.678366 Ba\n0.077089 0.077089 0.154177 Ca\n0.922911 0.922911 0.845823 Ca\n0.000000 0.000000 0.000000 Ca\n0.724170 0.724170 0.448339 Tl\n0.275830 0.275830 0.551661 Tl\n0.537767 0.537767 0.075534 Cr\n0.384614 0.384614 0.769227 Cr\n0.615386 0.615386 0.230773 Cr\n0.462233 0.462233 0.924466 Cr\n0.392828 0.892828 0.785656 O\n0.535321 0.035321 0.070643 O\n0.221652 0.221652 0.443304 O\n0.964679 0.464679 0.929357 O\n0.778348 0.778348 0.556696 O\n0.107172 0.607172 0.214344 O\n0.607172 0.107172 0.214344 O\n0.341352 0.341352 0.682705 O\n0.892828 0.392828 0.785656 O\n0.035321 0.535321 0.070643 O\n0.464679 0.964679 0.929357 O\n0.658648 0.658648 0.317295 O\n",
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"elements": [
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],
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"volume": 347.69430861633566,
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"formula_full": "Ba2 Ca3 Tl2 Cr4 O12",
"formula_reduced": "Ba2Ca3Tl2Cr4O12",
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"energy": -165.87695263,
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{
"id": "mp-1029959",
"created_at": "2022-09-04T14:39:09.508779Z",
"structure_string": "Ca8 Mn4 N12\n1.0\n2.728508 -5.248049 0.000000\n2.728508 5.248049 0.000000\n0.000000 0.000000 11.625381\nCa Mn N\n8 4 12\ndirect\n0.448670 0.551330 0.355580 Ca\n0.551330 0.448670 0.644420 Ca\n0.051330 0.948670 0.855580 Ca\n0.948670 0.051330 0.144420 Ca\n0.139389 0.860611 0.422991 Ca\n0.860611 0.139389 0.577009 Ca\n0.360611 0.639389 0.922991 Ca\n0.639389 0.360611 0.077009 Ca\n0.254138 0.745862 0.160861 Mn\n0.745862 0.254138 0.839139 Mn\n0.245862 0.754138 0.660861 Mn\n0.754138 0.245862 0.339139 Mn\n0.156577 0.843423 0.038733 N\n0.843423 0.156577 0.961267 N\n0.343423 0.656577 0.538733 N\n0.656577 0.343423 0.461267 N\n0.420532 0.579468 0.134440 N\n0.579468 0.420532 0.865560 N\n0.079468 0.920532 0.634440 N\n0.920532 0.079468 0.365560 N\n0.963610 0.536390 0.250000 N\n0.536390 0.963610 0.750000 N\n0.036390 0.463610 0.750000 N\n0.463610 0.036390 0.250000 N\n",
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"volume": 332.93565192062385,
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"formula_full": "Ca8 Mn4 N12",
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{
"id": "mp-19185",
"created_at": "2022-09-04T14:39:08.758622Z",
"structure_string": "Mn6 B4 O12\n1.0\n4.693329 0.000006 0.000001\n0.000007 5.755211 0.000000\n0.000001 0.000000 8.818009\nMn B O\n6 4 12\ndirect\n0.000001 0.000000 0.000025 Mn\n0.499998 0.999996 0.687830 Mn\n0.000000 0.500001 0.188079 Mn\n0.500001 0.500000 0.499982 Mn\n0.000000 0.500001 0.812129 Mn\n0.500000 0.000000 0.311904 Mn\n0.038319 0.243141 0.500023 B\n0.461686 0.743139 0.999984 B\n0.961681 0.756859 0.500022 B\n0.538314 0.256861 0.999984 B\n0.253202 0.318106 0.000022 O\n0.753209 0.181899 0.499981 O\n0.246790 0.818101 0.499980 O\n0.746799 0.681894 0.000022 O\n0.311534 0.787812 0.134559 O\n0.811530 0.712191 0.365455 O\n0.311632 0.787701 0.865445 O\n0.688368 0.212299 0.865446 O\n0.811635 0.712292 0.634557 O\n0.188366 0.287708 0.634557 O\n0.688466 0.212188 0.134559 O\n0.188470 0.287809 0.365455 O\n",
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"volume": 238.18411132517284,
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"formula_full": "Mn6 B4 O12",
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{
"id": "mp-1192907",
"created_at": "2022-09-04T14:39:09.604898Z",
"structure_string": "Cr6 P4 O16\n1.0\n-4.807103 0.000000 0.535823\n0.235537 0.000000 -7.995979\n0.000000 -10.782286 0.000000\nCr P O\n6 4 16\ndirect\n0.479158 0.455342 0.818219 Cr\n0.979158 0.955342 0.681781 Cr\n0.520842 0.544658 0.181781 Cr\n0.020842 0.044658 0.318219 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.055608 0.587914 0.681361 P\n0.555608 0.087914 0.818639 P\n0.944392 0.412086 0.318639 P\n0.444392 0.912086 0.181361 P\n0.724452 0.558871 0.672928 O\n0.224452 0.058871 0.827072 O\n0.275548 0.441129 0.327072 O\n0.775548 0.941129 0.172928 O\n0.171682 0.442930 0.612352 O\n0.671682 0.942930 0.887648 O\n0.828318 0.557070 0.387648 O\n0.328318 0.057070 0.112352 O\n0.162745 0.761929 0.622375 O\n0.662745 0.261929 0.877625 O\n0.837255 0.238071 0.377625 O\n0.337255 0.738071 0.122375 O\n0.147723 0.583867 0.819278 O\n0.647723 0.083867 0.680722 O\n0.852277 0.416133 0.180722 O\n0.352277 0.916133 0.319278 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cr",
"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.7811921807169293,
"density_atomic": 0.06294130484891035,
"volume": 413.08326960193483,
"volume_molar": 9.56786767363031,
"formula_full": "Cr6 P4 O16",
"formula_reduced": "Cr3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -218.34607164,
"energy_per_atom": -8.397925832307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.36007164,
"band_gap": 1.9389,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998824,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.385000Z",
"spacegroup": 14
},
{
"id": "mp-759990",
"created_at": "2022-09-04T14:39:11.749708Z",
"structure_string": "Li8 Mn8 F32\n1.0\n-6.014279 0.000000 0.000000\n2.993028 9.729325 0.000000\n3.006848 -0.001027 -9.732461\nLi Mn F\n8 8 32\ndirect\n0.877247 0.749175 0.001394 Li\n0.873073 0.249908 0.501894 Li\n0.371303 0.999906 0.248452 Li\n0.121674 0.503080 0.250071 Li\n0.874606 0.495602 0.748419 Li\n0.627243 0.002823 0.749738 Li\n0.133086 0.753659 0.496057 Li\n0.121796 0.250517 0.996596 Li\n0.636950 0.255199 0.999277 Mn\n0.365102 0.501243 0.746164 Mn\n0.881397 0.000983 0.246644 Mn\n0.623423 0.754591 0.501113 Mn\n0.379504 0.244784 0.500057 Mn\n0.116663 0.998988 0.755495 Mn\n0.635593 0.499708 0.255268 Mn\n0.363260 0.744920 0.000214 Mn\n0.493229 0.342463 0.097333 F\n0.861868 0.600427 0.165439 F\n0.867334 0.411239 0.352826 F\n0.651428 0.100077 0.160322 F\n0.900515 0.099034 0.665057 F\n0.956066 0.353254 0.087178 F\n0.049645 0.159308 0.402206 F\n0.239542 0.344227 0.588265 F\n0.308795 0.154983 0.913398 F\n0.491947 0.852598 0.590764 F\n0.233842 0.835059 0.098683 F\n0.306179 0.665730 0.400886 F\n0.103050 0.090515 0.149273 F\n0.607696 0.414961 0.845525 F\n0.344583 0.086644 0.655677 F\n0.606513 0.598601 0.658873 F\n0.394561 0.402032 0.342609 F\n0.654420 0.914434 0.347145 F\n0.394294 0.587276 0.156742 F\n0.894801 0.910532 0.853100 F\n0.695814 0.334298 0.600142 F\n0.762794 0.165245 0.898541 F\n0.512353 0.147522 0.410719 F\n0.689342 0.845263 0.089403 F\n0.763347 0.654872 0.413492 F\n0.953105 0.840699 0.598683 F\n0.045941 0.647343 0.909313 F\n0.098819 0.901206 0.336370 F\n0.349751 0.902388 0.843143 F\n0.133206 0.588449 0.647523 F\n0.140645 0.401205 0.837317 F\n0.512253 0.658857 0.903968 F\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.2160906257307214,
"density_atomic": 0.08428538664941858,
"volume": 569.4937391656507,
"volume_molar": 7.144940539988069,
"formula_full": "Li8 Mn8 F32",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -290.57560967,
"energy_per_atom": -6.0536585347916665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.44760967,
"band_gap": 2.0021,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0023354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.876000Z",
"spacegroup": 1
}
]
}