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{
"id": "jvasp-48918",
"created_at": "2022-09-04T14:35:56.299813Z",
"updated_at": "2022-09-04T14:35:56.299825Z",
"structure_string": "Li4 V2 O1 F7\n1.0\n5.864386 0.007187 -0.013957\n2.889678 5.165613 -0.002213\n2.906095 1.583584 4.907537\nLi V O F\n4 2 1 7\ndirect\n0.997666 0.501894 0.501843 Li\n0.487595 0.508146 0.508214 Li\n0.890981 0.875124 0.875082 Li\n0.124045 0.115477 0.115518 Li\n0.487268 0.507995 0.991005 V\n0.487245 0.990996 0.508002 V\n0.285937 0.748092 0.748136 O\n0.258686 0.260199 0.724046 F\n0.258675 0.724002 0.260243 F\n0.725970 0.254933 0.254925 F\n0.251144 0.253464 0.253468 F\n0.747207 0.745136 0.745090 F\n0.748782 0.744754 0.269732 F\n0.748815 0.269781 0.744702 F\n",
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{
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"structure_string": "Mg2 Ti4 O10\n1.0\n3.725505 -0.000000 -0.000000\n-1.862752 5.032454 0.000000\n0.000000 -0.000000 11.389976\nMg Ti O\n2 4 10\ndirect\n0.894902 0.789799 0.750000 Mg\n0.105100 0.210201 0.250000 Mg\n0.201509 0.403016 0.597976 Ti\n0.798493 0.596984 0.402024 Ti\n0.798493 0.596984 0.097976 Ti\n0.201509 0.403016 0.902025 Ti\n0.701286 0.402570 0.250000 O\n0.298716 0.597430 0.750000 O\n0.239303 0.478603 0.077597 O\n0.760701 0.521397 0.922404 O\n0.760701 0.521397 0.577597 O\n0.239303 0.478603 0.422403 O\n0.036593 0.073185 0.628300 O\n0.963408 0.926813 0.371700 O\n0.036593 0.073185 0.871700 O\n0.963408 0.926813 0.128301 O\n",
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"formula_full": "Mg2 Ti4 O10",
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"spacegroup": 63
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{
"id": "jvasp-67650",
"created_at": "2022-09-04T14:36:12.230219Z",
"updated_at": "2022-09-04T14:36:12.230231Z",
"structure_string": "Na1 Be1 Ga1\n1.0\n-1.585267 1.585267 5.401437\n1.585267 -1.585267 5.401437\n1.585267 1.585267 -5.401437\nNa Be Ga\n1 1 1\ndirect\n0.665268 0.665268 0.000000 Na\n0.960628 0.960628 0.000000 Be\n0.374105 0.374105 0.000000 Ga\n",
"nsites": 3,
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"elements": [
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],
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"density": 3.111017422891738,
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"volume": 54.29678869860188,
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"formula_full": "Na1 Be1 Ga1",
"formula_reduced": "NaBeGa",
"formula_anonymous": "ABC",
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"spacegroup": 107
},
{
"id": "jvasp-119334",
"created_at": "2022-09-04T14:38:50.830319Z",
"updated_at": "2022-09-04T14:38:50.830338Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n5.058270 -0.069523 -0.943272\n1.219624 4.909512 0.943318\n-0.021264 0.027361 10.880660\nLi Mn O F\n4 4 2 12\ndirect\n0.432597 0.910907 0.709393 Li\n0.089095 0.567406 0.209393 Li\n0.109479 0.484754 0.801882 Li\n0.515247 0.890518 0.301884 Li\n0.085655 0.587844 0.499582 Mn\n0.678542 0.420159 0.940283 Mn\n0.412154 0.914347 0.999583 Mn\n0.579838 0.321457 0.440284 Mn\n0.345453 0.648014 0.918559 O\n0.351986 0.654548 0.418559 O\n0.858824 0.554698 0.341402 F\n0.356518 0.251620 0.293848 F\n0.018835 0.191847 0.946389 F\n0.356915 0.180780 0.562844 F\n0.445301 0.141175 0.841402 F\n0.219165 0.666360 0.657734 F\n0.333639 0.780836 0.157734 F\n0.748377 0.643480 0.793847 F\n0.839419 0.404413 0.578086 F\n0.819221 0.643089 0.062844 F\n0.595587 0.160586 0.078086 F\n0.808152 -0.018836 0.446389 F\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.111149685494266,
"density_atomic": 0.08121981984687805,
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"formula_full": "Li4 Mn4 O2 F12",
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{
"id": "jvasp-20779",
"created_at": "2022-09-04T14:38:35.543097Z",
"updated_at": "2022-09-04T14:38:35.543126Z",
"structure_string": "Zr2 Be17\n1.0\n5.634899 0.005390 0.696113\n0.616066 5.601122 0.696113\n0.006009 0.005390 5.677730\nZr Be\n2 17\ndirect\n0.837471 0.837470 0.837469 Zr\n0.162530 0.162530 0.162530 Zr\n0.842381 0.842379 0.340282 Be\n0.842380 0.340283 0.842379 Be\n0.340283 0.842379 0.842379 Be\n0.659718 0.157620 0.157620 Be\n0.157621 0.157620 0.659717 Be\n0.157621 0.659717 0.157620 Be\n0.786225 0.500000 0.213774 Be\n0.403727 0.403726 0.403726 Be\n0.213776 0.500000 0.786224 Be\n0.500001 0.786225 0.213774 Be\n0.786225 0.213775 0.499999 Be\n0.500000 0.000000 0.500000 Be\n0.000001 0.500000 0.500000 Be\n0.500000 0.500000 -0.000001 Be\n0.596274 0.596273 0.596273 Be\n0.213776 0.786225 0.499999 Be\n0.500000 0.213775 0.786224 Be\n",
"nsites": 19,
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"elements": [
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],
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"volume": 179.13804220825799,
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"formula_full": "Zr2 Be17",
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{
"id": "jvasp-97012",
"created_at": "2022-09-04T14:36:20.256333Z",
"updated_at": "2022-09-04T14:36:20.256360Z",
"structure_string": "K2 Sc2 As4 H4 O16\n1.0\n3.927921 5.349936 -1.401855\n-3.927921 5.349936 1.401855\n-0.018249 0.000000 9.248341\nK Sc As H O\n2 2 4 4 16\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 -0.000000 K\n0.861017 0.861017 0.750000 Sc\n0.138984 0.138984 0.250000 Sc\n0.872104 0.321440 0.860102 As\n0.321440 0.872105 0.639898 As\n0.127896 0.678560 0.139898 As\n0.678560 0.127896 0.360102 As\n0.665322 0.308420 0.544713 H\n0.308420 0.665322 0.955286 H\n0.334679 0.691581 0.455286 H\n0.691581 0.334679 0.044714 H\n0.382300 0.645638 0.571716 O\n0.645638 0.382300 0.928283 O\n0.818663 0.912889 0.511169 O\n0.912888 0.818663 0.988831 O\n0.181338 0.087112 0.488831 O\n0.087112 0.181338 0.011169 O\n0.810175 0.182337 0.225139 O\n0.543263 0.915222 0.733574 O\n0.189826 0.817664 0.774861 O\n0.817664 0.189826 0.725139 O\n0.456737 0.084779 0.266426 O\n0.084779 0.456737 0.233574 O\n0.354362 0.617701 0.071716 O\n0.915222 0.543263 0.766426 O\n0.182337 0.810175 0.274861 O\n0.617701 0.354362 0.428284 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07208731033011233,
"volume": 388.4178764858679,
"volume_molar": 8.353954021064967,
"formula_full": "K2 Sc2 As4 H4 O16",
"formula_reduced": "KScAs2(HO4)2",
"formula_anonymous": "ABC2D2E8",
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"spacegroup": 15
},
{
"id": "jvasp-20134",
"created_at": "2022-09-04T14:38:29.238229Z",
"updated_at": "2022-09-04T14:38:29.238262Z",
"structure_string": "Mg2 F4\n1.0\n4.652103 0.000000 0.000000\n-0.000000 4.652103 0.000000\n0.000000 0.000000 3.072442\nMg F\n2 4\ndirect\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.697167 0.697167 0.000000 F\n0.197167 0.802832 0.500000 F\n0.302832 0.302832 0.000000 F\n0.802832 0.197167 0.500000 F\n",
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"volume": 66.49398124660145,
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"formula_anonymous": "AB2",
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"spacegroup": 136
},
{
"id": "jvasp-119637",
"created_at": "2022-09-04T14:38:52.079800Z",
"updated_at": "2022-09-04T14:38:52.079826Z",
"structure_string": "Li2 Ca4 Fe2 N4\n1.0\n5.193449 -0.000000 0.000000\n0.000000 5.193449 0.000000\n-0.000000 -0.000000 6.764658\nLi Ca Fe N\n2 4 2 4\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.500000 0.250000 Ca\n-0.000000 0.500000 0.750000 Ca\n0.500000 0.000000 0.250000 Ca\n0.500000 0.000000 0.750000 Ca\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.236814 0.236814 -0.000000 N\n0.763187 0.763187 -0.000000 N\n0.263187 0.736814 0.500000 N\n0.736814 0.263187 0.500000 N\n",
"nsites": 12,
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],
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"density_atomic": 0.0657693665126769,
"volume": 182.45576377396043,
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"formula_full": "Li2 Ca4 Fe2 N4",
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"formula_anonymous": "ABC2D2",
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},
{
"id": "jvasp-113145",
"created_at": "2022-09-04T14:38:45.939063Z",
"updated_at": "2022-09-04T14:38:45.939084Z",
"structure_string": "Li2 V2 C4 O12\n1.0\n4.360818 -0.011224 -1.528288\n-1.570451 6.273819 2.524929\n-0.038539 -0.048239 6.942523\nLi V C O\n2 2 4 12\ndirect\n0.749992 0.082545 0.417449 Li\n0.250009 0.582550 0.917455 Li\n0.500000 0.159794 0.840205 V\n0.000000 0.659801 0.340199 V\n0.121013 0.120398 0.119125 C\n0.621022 0.620398 0.619126 C\n0.378979 0.380874 0.379603 C\n0.878988 0.880876 0.879601 C\n0.904038 0.627987 0.612889 O\n0.404029 0.127988 0.112887 O\n0.595972 0.887114 0.872012 O\n0.095963 0.387110 0.372013 O\n0.512803 0.238338 0.528130 O\n0.026641 0.020416 0.739408 O\n0.987190 0.971870 0.261659 O\n0.487197 0.471870 0.761661 O\n0.973359 0.260593 0.979583 O\n0.526633 0.520419 0.239408 O\n0.012810 0.738341 0.028131 O\n0.473368 0.760592 0.479581 O\n",
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"formula_full": "Li2 V2 C4 O12",
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{
"id": "jvasp-50014",
"created_at": "2022-09-04T14:37:13.299754Z",
"updated_at": "2022-09-04T14:37:13.299779Z",
"structure_string": "Al4 Si4 O14\n1.0\n5.197742 -0.021838 -0.004709\n0.576713 5.165694 0.004709\n-2.297271 2.578899 8.829632\nAl Si O\n4 4 14\ndirect\n0.375746 0.272066 0.978802 Al\n0.272066 0.375746 0.521198 Al\n0.727934 0.624253 0.478802 Al\n0.624253 0.727933 0.021198 Al\n0.191901 0.802900 0.704425 Si\n0.197099 0.808098 0.204425 Si\n0.802900 0.191900 0.795575 Si\n0.808099 0.197099 0.295575 Si\n0.933495 0.933495 0.750000 O\n0.684841 0.972464 0.394854 O\n0.583382 0.379527 0.133946 O\n0.408366 0.912591 0.105412 O\n0.620473 0.416618 0.633946 O\n0.379527 0.583381 0.366054 O\n0.066504 0.066504 0.250000 O\n0.416618 0.620472 0.866054 O\n0.315159 0.027535 0.605146 O\n0.912591 0.408366 0.394588 O\n0.087408 0.591633 0.605411 O\n0.027535 0.315159 0.894853 O\n0.591633 0.087408 0.894588 O\n0.972464 0.684840 0.105146 O\n",
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],
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"formula_full": "Al4 Si4 O14",
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},
{
"id": "jvasp-90508",
"created_at": "2022-09-04T14:35:56.509636Z",
"updated_at": "2022-09-04T14:35:56.509669Z",
"structure_string": "Si3 O6\n1.0\n4.903635 -0.722480 -0.141777\n-3.077503 3.885434 0.141777\n-0.049862 0.028788 5.716901\nSi O\n3 6\ndirect\n0.064221 0.533694 0.985606 Si\n0.554364 0.554363 0.666667 Si\n0.533695 0.064220 0.347727 Si\n0.047032 0.567419 0.281266 O\n0.245462 0.392823 0.875810 O\n0.666915 0.928074 0.541781 O\n0.392823 0.245462 0.457522 O\n0.928076 0.666913 0.791552 O\n0.567420 0.047032 0.052068 O\n",
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"elements": [
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],
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"volume": 96.18171910445191,
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"formula_full": "Si3 O6",
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"spacegroup": 5
},
{
"id": "jvasp-14318",
"created_at": "2022-09-04T14:37:06.854324Z",
"updated_at": "2022-09-04T14:37:06.854349Z",
"structure_string": "Zr2 Cl6\n1.0\n3.171333 -5.492908 0.000000\n3.171333 5.492908 -0.000000\n0.000000 -0.000000 6.052093\nZr Cl\n2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n-0.000000 0.675141 0.750000 Cl\n0.324859 -0.000000 0.250000 Cl\n-0.000000 0.324859 0.250000 Cl\n0.675141 -0.000000 0.750000 Cl\n0.324859 0.324859 0.750000 Cl\n0.675140 0.675140 0.250000 Cl\n",
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"formula_full": "Zr2 Cl6",
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}
]
}