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{
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"results": [
{
"id": "mp-1246234",
"created_at": "2022-09-04T14:40:19.593125Z",
"structure_string": "Mg6 V4 N8\n1.0\n6.276987 0.309602 -0.000703\n-4.467458 5.708872 0.000000\n-0.099369 -0.077761 5.553206\nMg V N\n6 4 8\ndirect\n0.222581 0.991357 0.969645 Mg\n0.777419 0.768776 0.530355 Mg\n0.777419 0.008643 0.030355 Mg\n0.222581 0.231224 0.469645 Mg\n0.000000 0.598103 0.750000 Mg\n0.000000 0.401897 0.250000 Mg\n0.614028 0.179562 0.600577 V\n0.385972 0.565535 0.899423 V\n0.385972 0.820438 0.399423 V\n0.614028 0.434465 0.100578 V\n0.223162 0.947110 0.577486 N\n0.776838 0.723948 0.922514 N\n0.776838 0.052890 0.422514 N\n0.223162 0.276052 0.077486 N\n0.718169 0.266750 0.931621 N\n0.281831 0.548582 0.568379 N\n0.281831 0.733250 0.068379 N\n0.718169 0.451418 0.431621 N\n",
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"formula_full": "Mg6 V4 N8",
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"spacegroup": 15
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{
"id": "mp-1220052",
"created_at": "2022-09-04T14:40:19.625290Z",
"structure_string": "Ni1 Pt1\n1.0\n4.287101 -1.358796 0.000000\n4.287101 1.358796 0.000000\n3.856431 0.000000 2.313763\nNi Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Pt\n",
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"elements": [
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],
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"density": 15.632743375426722,
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"volume": 26.956707264995437,
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"formula_full": "Ni1 Pt1",
"formula_reduced": "NiPt",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:34:49.841000Z",
"spacegroup": 166
},
{
"id": "mp-674336",
"created_at": "2022-09-04T14:40:19.628972Z",
"structure_string": "Al12 Co6 O24\n1.0\n2.891824 -5.008786 0.000000\n2.891824 5.008786 0.000000\n0.000000 0.000000 14.196635\nAl Co O\n12 6 24\ndirect\n0.666667 0.333333 0.914128 Al\n0.163822 0.327643 0.791006 Al\n0.163822 0.836178 0.791006 Al\n0.672357 0.836178 0.791006 Al\n0.832530 0.665060 0.457669 Al\n0.000000 0.000000 0.623714 Al\n0.832530 0.167470 0.457669 Al\n0.334940 0.167470 0.457669 Al\n0.497765 0.995530 0.126234 Al\n0.666667 0.333333 0.291351 Al\n0.497765 0.502235 0.126234 Al\n0.004470 0.502235 0.126234 Al\n0.000000 0.000000 0.002888 Co\n0.666667 0.333333 0.666205 Co\n0.333333 0.666667 0.960521 Co\n0.333333 0.666667 0.584657 Co\n0.333333 0.666667 0.334418 Co\n0.000000 0.000000 0.246928 Co\n0.005738 0.502869 0.865865 O\n0.333333 0.666667 0.727509 O\n0.497131 0.502869 0.865865 O\n0.497131 0.994262 0.865865 O\n0.852621 0.705243 0.711709 O\n0.705643 0.852821 0.536660 O\n0.852621 0.147379 0.711709 O\n0.000000 0.000000 0.388462 O\n0.147179 0.852821 0.536660 O\n0.000000 0.000000 0.861218 O\n0.147179 0.294357 0.536660 O\n0.294757 0.147379 0.711709 O\n0.377498 0.188749 0.202758 O\n0.518930 0.037860 0.379918 O\n0.518930 0.481070 0.379918 O\n0.666667 0.333333 0.043430 O\n0.666667 0.333333 0.527244 O\n0.811251 0.188749 0.202758 O\n0.811251 0.622502 0.202758 O\n0.962140 0.481070 0.379918 O\n0.179419 0.358839 0.055330 O\n0.179419 0.820581 0.055330 O\n0.333333 0.666667 0.196740 O\n0.641161 0.820581 0.055330 O\n",
"nsites": 42,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.285419975764659,
"density_atomic": 0.10212440599783724,
"volume": 411.26310199434073,
"volume_molar": 5.8968673562003735,
"formula_full": "Al12 Co6 O24",
"formula_reduced": "Al2CoO4",
"formula_anonymous": "AB2C4",
"energy": -326.13113425,
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"energy_uncorrected": -299.81513425,
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"updated_at": "2021-11-28T01:34:51.680000Z",
"spacegroup": 156
},
{
"id": "mp-1246960",
"created_at": "2022-09-04T14:40:19.637462Z",
"structure_string": "Hf1 Mn1 N2\n1.0\n3.153301 -0.000153 -0.004175\n1.575782 4.668683 0.018149\n-0.006123 13.465007 2.733224\nHf Mn N\n1 1 2\ndirect\n0.000000 0.999976 0.499999 Hf\n0.000000 0.999974 0.999996 Mn\n0.000000 0.000130 0.256665 N\n0.000000 0.999819 0.743339 N\n",
"nsites": 4,
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"elements": [
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"Mn",
"N"
],
"chemical_system": "Hf-Mn-N",
"density": 11.024432098581796,
"density_atomic": 0.10157636930084284,
"volume": 39.379237784656766,
"volume_molar": 5.92868282401784,
"formula_full": "Hf1 Mn1 N2",
"formula_reduced": "HfMnN2",
"formula_anonymous": "ABC2",
"energy": -40.25915864,
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"updated_at": "2021-11-28T01:34:47.034000Z",
"spacegroup": 166
},
{
"id": "mp-1445593",
"created_at": "2022-09-04T14:40:19.651406Z",
"structure_string": "W4 O8\n1.0\n-5.324249 5.324249 1.651106\n5.324249 -5.324249 1.651106\n5.324249 5.324249 -1.651106\nW O\n4 8\ndirect\n0.653419 0.838388 0.491808 W\n0.161612 0.653419 0.815031 W\n0.838388 0.346581 0.184969 W\n0.346581 0.161612 0.508192 W\n0.836805 0.537315 0.374120 O\n0.462685 0.836805 0.299490 O\n0.537315 0.163195 0.700510 O\n0.163195 0.462685 0.625879 O\n0.158822 0.212676 0.371498 O\n0.787324 0.158822 0.946147 O\n0.841178 0.787324 0.628502 O\n0.212676 0.841178 0.053853 O\n",
"nsites": 12,
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"elements": [
"W",
"O"
],
"chemical_system": "O-W",
"density": 7.657498909970382,
"density_atomic": 0.0640958015722721,
"volume": 187.21975083608615,
"volume_molar": 9.395530771558654,
"formula_full": "W4 O8",
"formula_reduced": "WO2",
"formula_anonymous": "AB2",
"energy": -114.5857883,
"energy_per_atom": -9.548815691666666,
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"updated_at": "2021-11-28T01:34:53.704000Z",
"spacegroup": 87
},
{
"id": "mp-758705",
"created_at": "2022-09-04T14:40:19.607945Z",
"structure_string": "Li4 Fe8 B8 O24\n1.0\n-5.240520 0.031478 -0.002746\n-0.093209 9.154807 -0.089246\n-2.503074 4.390736 -10.134460\nLi Fe B O\n4 8 8 24\ndirect\n0.967800 0.961435 0.406610 Li\n0.709182 0.731282 0.905642 Li\n0.517637 0.495236 0.654171 Li\n0.236830 0.249294 0.155089 Li\n0.983599 0.641068 0.375947 Fe\n0.739101 0.072879 0.882446 Fe\n0.507126 0.851408 0.631990 Fe\n0.767942 0.436332 0.127850 Fe\n0.224635 0.559896 0.877674 Fe\n0.476544 0.153354 0.384691 Fe\n0.035360 0.336714 0.630313 Fe\n0.248635 0.931416 0.128234 Fe\n0.978749 0.305623 0.375507 B\n0.735624 0.399606 0.873693 B\n0.537672 0.185773 0.634059 B\n0.757818 0.112799 0.128806 B\n0.470195 0.816335 0.380877 B\n0.235962 0.897059 0.876411 B\n0.009688 0.681870 0.625700 B\n0.269521 0.596436 0.126774 B\n0.972757 0.902417 0.880210 O\n0.887367 0.285707 0.847194 O\n0.838766 0.496080 0.927397 O\n0.869604 0.814960 0.619331 O\n0.914263 0.566291 0.596013 O\n0.754571 0.149133 0.687782 O\n0.745184 0.326768 0.329658 O\n0.494625 0.422237 0.849096 O\n0.385459 0.791446 0.828549 O\n0.565575 0.934683 0.424234 O\n0.611626 0.693812 0.385014 O\n0.369105 0.985193 0.920901 O\n0.640102 0.028588 0.075908 O\n0.408417 0.315650 0.626136 O\n0.455739 0.082187 0.579594 O\n0.596856 0.220359 0.171789 O\n0.540014 0.599201 0.106645 O\n0.252720 0.670897 0.663053 O\n0.232128 0.844780 0.344373 O\n0.059570 0.403810 0.423617 O\n0.124484 0.180410 0.362327 O\n0.149406 0.485106 0.091914 O\n0.128667 0.697634 0.170781 O\n0.007705 0.101169 0.144487 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.241675699326321,
"density_atomic": 0.09089551170499041,
"volume": 484.0723064831405,
"volume_molar": 6.62534447195303,
"formula_full": "Li4 Fe8 B8 O24",
"formula_reduced": "LiFe2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -346.59946202,
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"updated_at": "2021-11-28T01:34:52.159000Z",
"spacegroup": 1
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{
"id": "mp-779353",
"created_at": "2022-09-04T14:40:19.639490Z",
"structure_string": "Li3 Fe5 O1 F11\n1.0\n5.303944 0.008238 -0.035107\n-2.680744 1.527428 4.828773\n2.608643 -7.688900 4.807423\nLi Fe O F\n3 5 1 11\ndirect\n0.166702 0.374534 0.057213 Li\n0.143981 0.872457 0.577910 Li\n0.871728 0.646523 0.926349 Li\n0.353979 0.874191 0.170321 Fe\n0.330465 0.363192 0.668216 Fe\n0.621046 0.604320 0.330056 Fe\n0.880841 0.138601 0.427752 Fe\n0.654634 0.133489 0.829226 Fe\n0.253563 0.277545 0.477596 O\n0.048019 0.536922 0.728770 F\n0.042780 0.020126 0.216519 F\n0.472483 0.897658 0.369692 F\n0.551386 0.621678 0.121096 F\n0.249433 0.773740 0.971521 F\n0.745892 0.220234 0.034867 F\n0.755551 0.723673 0.529053 F\n0.428883 0.354414 0.867046 F\n0.552405 0.115364 0.628245 F\n0.958035 0.487848 0.274795 F\n0.918194 0.963491 0.793757 F\n",
"nsites": 20,
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"F"
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"volume": 235.4976002052187,
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"formula_full": "Li3 Fe5 O1 F11",
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"formula_anonymous": "AB3C5D11",
"energy": -125.99878612,
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"spacegroup": 1
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{
"id": "mp-1096754",
"created_at": "2022-09-04T14:40:19.646525Z",
"structure_string": "Tc2 Ge1 As1\n1.0\n-4.709378 5.138859 7.268583\n4.709378 -5.138859 7.268583\n4.709378 5.138859 -7.268583\nTc Ge As\n2 1 1\ndirect\n0.000000 0.252345 0.252345 Tc\n0.000000 0.747655 0.747655 Tc\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 As\n",
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"density": 0.8107999559360768,
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"volume": 703.6229521312164,
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"formula_full": "Tc2 Ge1 As1",
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"energy": -19.91634642,
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"updated_at": "2021-11-28T01:34:59.423000Z",
"spacegroup": 71
},
{
"id": "mp-759401",
"created_at": "2022-09-04T14:40:19.664601Z",
"structure_string": "Li16 Fe16 Si16 O64\n1.0\n4.986791 8.880736 0.000000\n-4.986791 8.880736 0.000000\n0.000000 2.501935 16.205980\nLi Fe Si O\n16 16 16 64\ndirect\n0.204765 0.806958 0.003009 Li\n0.806958 0.204765 0.503009 Li\n0.702550 0.576669 0.253035 Li\n0.263807 0.075908 0.251124 Li\n0.139855 0.307192 0.001211 Li\n0.576669 0.702550 0.753035 Li\n0.706283 0.805634 0.003873 Li\n0.075908 0.263807 0.751124 Li\n0.307192 0.139855 0.501211 Li\n0.805634 0.706283 0.503873 Li\n0.204252 0.567325 0.252154 Li\n0.764729 0.083541 0.254195 Li\n0.639866 0.306814 0.002115 Li\n0.567325 0.204252 0.752154 Li\n0.083541 0.764729 0.754195 Li\n0.306814 0.639866 0.502115 Li\n0.878755 0.271720 0.128247 Fe\n0.446276 0.773190 0.128226 Fe\n0.271720 0.878755 0.628247 Fe\n0.773190 0.446276 0.628226 Fe\n0.004291 0.321031 0.377918 Fe\n0.508426 0.881384 0.379296 Fe\n0.321031 0.004291 0.877918 Fe\n0.881384 0.508426 0.879296 Fe\n0.376636 0.275164 0.127250 Fe\n0.947274 0.770822 0.129741 Fe\n0.275164 0.376636 0.627250 Fe\n0.770822 0.947274 0.629741 Fe\n0.008432 0.820909 0.378891 Fe\n0.503706 0.382693 0.379327 Fe\n0.820909 0.008432 0.878891 Fe\n0.382693 0.503706 0.879327 Fe\n0.102057 0.916658 0.190723 Si\n0.916658 0.102057 0.690723 Si\n0.166516 0.980729 0.439923 Si\n0.664518 0.538235 0.441521 Si\n0.980729 0.166516 0.939923 Si\n0.538235 0.664518 0.941521 Si\n0.040774 0.419278 0.188557 Si\n0.603207 0.921011 0.190352 Si\n0.419278 0.040774 0.688557 Si\n0.921011 0.603207 0.690352 Si\n0.164088 0.479804 0.439997 Si\n0.665761 0.039808 0.442102 Si\n0.479804 0.164088 0.939997 Si\n0.039808 0.665761 0.942102 Si\n0.542451 0.421777 0.188664 Si\n0.421777 0.542451 0.688664 Si\n0.671562 0.335228 0.112415 O\n0.950718 0.090058 0.201434 O\n0.522549 0.589539 0.198866 O\n0.418550 0.742533 0.022163 O\n0.335228 0.671562 0.612415 O\n0.505446 0.546245 0.423215 O\n0.985618 0.237965 0.023242 O\n0.258421 0.928101 0.178639 O\n0.090058 0.950718 0.701434 O\n0.001432 0.141105 0.424482 O\n0.589539 0.522549 0.698866 O\n0.742533 0.418550 0.522163 O\n0.546245 0.505446 0.923215 O\n0.793366 0.471013 0.362199 O\n0.295261 0.967775 0.363857 O\n0.876309 0.437796 0.171866 O\n0.237965 0.985618 0.523242 O\n0.928101 0.258421 0.678639 O\n0.141105 0.001432 0.924482 O\n0.625708 0.711901 0.455498 O\n0.592831 0.839154 0.112740 O\n0.108169 0.299240 0.270966 O\n0.605254 0.810545 0.273992 O\n0.471013 0.793366 0.862199 O\n0.967775 0.295261 0.863857 O\n0.437796 0.876309 0.671866 O\n0.169646 0.339196 0.110892 O\n0.448811 0.092880 0.199475 O\n0.131182 0.336978 0.448702 O\n0.711901 0.625708 0.955498 O\n0.839154 0.592831 0.612740 O\n0.299240 0.108169 0.770966 O\n0.810545 0.605254 0.773992 O\n0.021633 0.585961 0.201028 O\n0.920369 0.740027 0.023461 O\n0.339196 0.169646 0.610892 O\n0.508644 0.045830 0.422258 O\n0.482754 0.240207 0.021945 O\n0.759539 0.932346 0.177154 O\n0.092880 0.448811 0.699475 O\n0.336978 0.131182 0.948702 O\n0.001055 0.643022 0.425320 O\n0.585961 0.021633 0.701028 O\n0.740027 0.920369 0.523461 O\n0.045830 0.508644 0.922258 O\n0.291335 0.464213 0.362266 O\n0.799142 0.973987 0.364748 O\n0.240207 0.482754 0.521945 O\n0.379161 0.437341 0.172211 O\n0.932346 0.759539 0.677154 O\n0.643022 0.001055 0.925320 O\n0.623742 0.214625 0.455804 O\n0.090431 0.841082 0.110624 O\n0.103689 0.798059 0.270152 O\n0.608512 0.312822 0.274575 O\n0.464213 0.291335 0.862266 O\n0.973987 0.799142 0.864748 O\n0.437341 0.379161 0.672211 O\n0.214625 0.623742 0.955804 O\n0.137723 0.835179 0.447987 O\n0.841082 0.090431 0.610624 O\n0.798059 0.103689 0.770152 O\n0.312822 0.608512 0.774575 O\n0.835179 0.137723 0.947987 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.866542819423644,
"density_atomic": 0.07802658536384244,
"volume": 1435.4081942422263,
"volume_molar": 7.718062673021525,
"formula_full": "Li16 Fe16 Si16 O64",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
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"band_gap": 2.9640000000000004,
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"updated_at": "2021-11-28T01:34:51.159000Z",
"spacegroup": 9
},
{
"id": "mp-1200228",
"created_at": "2022-09-04T14:40:19.670005Z",
"structure_string": "Ho12 Mn12 Sn24\n1.0\n9.002406 0.000000 0.000000\n0.000000 10.414849 0.000000\n0.000000 0.000000 11.402562\nHo Mn Sn\n12 12 24\ndirect\n0.242244 0.828593 0.452326 Ho\n0.242244 0.171407 0.547674 Ho\n0.757756 0.328593 0.047674 Ho\n0.757756 0.671407 0.952326 Ho\n0.757756 0.171407 0.547674 Ho\n0.757756 0.828593 0.452326 Ho\n0.242244 0.671407 0.952326 Ho\n0.242244 0.328593 0.047674 Ho\n0.000000 0.836062 0.179247 Ho\n0.000000 0.163938 0.820753 Ho\n0.000000 0.336062 0.320753 Ho\n0.000000 0.663938 0.679247 Ho\n0.248337 0.588645 0.252260 Mn\n0.248337 0.411355 0.747740 Mn\n0.751663 0.088645 0.247740 Mn\n0.751663 0.911355 0.752260 Mn\n0.751663 0.411355 0.747740 Mn\n0.751663 0.588645 0.252260 Mn\n0.248337 0.911355 0.752260 Mn\n0.248337 0.088645 0.247740 Mn\n0.243261 0.500000 0.500000 Mn\n0.756739 0.000000 0.000000 Mn\n0.756739 0.500000 0.500000 Mn\n0.243261 0.000000 0.000000 Mn\n0.338005 0.838086 0.181022 Sn\n0.338005 0.161914 0.818978 Sn\n0.661995 0.338086 0.318978 Sn\n0.661995 0.661914 0.681022 Sn\n0.661995 0.161914 0.818978 Sn\n0.661995 0.838086 0.181022 Sn\n0.338005 0.661914 0.681022 Sn\n0.338005 0.338086 0.318978 Sn\n0.500000 0.543245 0.123795 Sn\n0.500000 0.456755 0.876205 Sn\n0.500000 0.043245 0.376205 Sn\n0.500000 0.956755 0.623795 Sn\n0.000000 0.541669 0.122267 Sn\n0.000000 0.458331 0.877733 Sn\n0.000000 0.041669 0.377733 Sn\n0.000000 0.958331 0.622267 Sn\n0.500000 0.626007 0.405275 Sn\n0.500000 0.373993 0.594725 Sn\n0.500000 0.126007 0.094725 Sn\n0.500000 0.873993 0.905275 Sn\n0.000000 0.628997 0.397956 Sn\n0.000000 0.371003 0.602044 Sn\n0.000000 0.128997 0.102044 Sn\n0.000000 0.871003 0.897956 Sn\n",
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"formula_full": "Ho12 Mn12 Sn24",
"formula_reduced": "HoMnSn2",
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"spacegroup": 55
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{
"id": "mp-1079538",
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"structure_string": "V2 H2 O5\n1.0\n-0.000133 3.059656 0.000002\n0.359886 -0.000016 5.008168\n5.900309 -1.530072 -0.476782\nV H O\n2 2 5\ndirect\n0.854099 0.606142 0.708061 V\n0.145901 0.393858 0.291939 V\n0.645618 0.947227 0.291224 H\n0.354382 0.052773 0.708776 H\n0.000000 0.500000 0.000000 O\n0.687360 0.639589 0.374798 O\n0.312641 0.360411 0.625202 O\n0.366900 0.853726 0.733746 O\n0.633100 0.146273 0.266254 O\n",
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"elements": [
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"H",
"O"
],
"chemical_system": "H-O-V",
"density": 3.3580347700778823,
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"volume": 90.93601282743812,
"volume_molar": 6.084771882222199,
"formula_full": "V2 H2 O5",
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"energy": -68.1714894,
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"spacegroup": 12
},
{
"id": "mp-1216249",
"created_at": "2022-09-04T14:40:19.680851Z",
"structure_string": "Y3 Mn3 Ga2 Si1\n1.0\n3.501199 -6.064255 0.000000\n3.501199 6.064255 0.000000\n0.000000 0.000000 4.152938\nY Mn Ga Si\n3 3 2 1\ndirect\n0.576585 0.996185 0.500000 Y\n0.419601 0.423415 0.500000 Y\n0.003815 0.580399 0.500000 Y\n0.227076 0.986426 0.000000 Mn\n0.759350 0.772924 0.000000 Mn\n0.013574 0.240650 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Si\n",
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],
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"volume": 176.3517175894548,
"volume_molar": 11.800165184349606,
"formula_full": "Y3 Mn3 Ga2 Si1",
"formula_reduced": "Y3Mn3Ga2Si",
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}
]
}