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{
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{
"id": "jvasp-45831",
"created_at": "2022-09-04T14:38:08.143612Z",
"updated_at": "2022-09-04T14:38:08.143641Z",
"structure_string": "Li6 V4 F18\n1.0\n-5.004714 -0.003429 0.004341\n2.499369 4.335924 -0.009247\n-0.012055 -0.022690 -13.881571\nLi V F\n6 4 18\ndirect\n0.666632 0.333305 0.817249 Li\n0.666629 0.333326 0.515839 Li\n0.666724 0.333348 0.015858 Li\n0.666711 0.333358 0.317210 Li\n0.333376 0.666669 0.000215 Li\n0.333304 0.666660 0.500122 Li\n0.000055 0.000018 0.151943 V\n0.000027 0.000021 0.348241 V\n0.999957 0.999982 0.651927 V\n0.999983 0.999976 0.848246 V\n0.006167 0.324159 0.579072 F\n0.982340 0.693341 0.751344 F\n0.006244 0.682008 0.079103 F\n0.710952 0.017590 0.751351 F\n0.675860 0.993825 0.079100 F\n0.675783 0.682025 0.579069 F\n0.710984 0.693397 0.251345 F\n0.982481 0.289081 0.251344 F\n0.345295 0.328147 0.415259 F\n0.318065 0.324206 0.079102 F\n0.982857 0.654733 0.415257 F\n0.306600 0.288992 0.751345 F\n0.317923 0.993778 0.579067 F\n0.345242 0.017137 0.915279 F\n0.982840 0.328075 0.915285 F\n0.671893 0.017173 0.415252 F\n0.671902 0.654723 0.915287 F\n0.306665 0.017586 0.251351 F\n",
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],
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"density_atomic": 0.09298835337491532,
"volume": 301.11297795658487,
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"formula_full": "Li6 V4 F18",
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"formula_anonymous": "A2B3C9",
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{
"id": "jvasp-27540",
"created_at": "2022-09-04T14:38:08.039964Z",
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"structure_string": "Na12 As4 Se12\n1.0\n8.877043 0.000000 -0.000000\n0.000000 8.877043 -0.000000\n0.000000 -0.000000 8.877043\nNa As Se\n12 4 12\ndirect\n0.823205 0.176794 0.676794 Na\n0.676794 0.823205 0.176794 Na\n0.176794 0.676794 0.823205 Na\n0.323206 0.323206 0.323206 Na\n0.186286 0.313714 0.686286 Na\n0.313714 0.686286 0.186286 Na\n0.686286 0.186286 0.313714 Na\n0.813714 0.813714 0.813714 Na\n0.417124 0.082876 0.917124 Na\n0.082876 0.917124 0.417124 Na\n0.917124 0.417124 0.082876 Na\n0.582876 0.582876 0.582876 Na\n0.530523 0.469476 0.969476 As\n0.969476 0.530523 0.469476 As\n0.469476 0.969476 0.530523 As\n0.030523 0.030523 0.030523 As\n0.269379 0.387280 0.000946 Se\n0.769379 0.112720 -0.000946 Se\n0.730620 0.887280 0.499054 Se\n0.112720 -0.000946 0.769379 Se\n0.499054 0.730620 0.887280 Se\n-0.000946 0.769379 0.112720 Se\n0.387280 0.000946 0.269379 Se\n0.000946 0.269379 0.387280 Se\n0.887280 0.499054 0.730620 Se\n0.612720 0.500946 0.230621 Se\n0.500946 0.230621 0.612720 Se\n0.230621 0.612720 0.500946 Se\n",
"nsites": 28,
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],
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"density_atomic": 0.040027001784949064,
"volume": 699.527787527882,
"volume_molar": 15.045195721515277,
"formula_full": "Na12 As4 Se12",
"formula_reduced": "Na3AsSe3",
"formula_anonymous": "AB3C3",
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"spacegroup": 198
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{
"id": "jvasp-56647",
"created_at": "2022-09-04T14:38:28.581679Z",
"updated_at": "2022-09-04T14:38:28.581703Z",
"structure_string": "Ho4 Mo4 O16 F4\n1.0\n0.000000 5.201656 -0.000247\n12.270368 0.000000 0.000000\n0.000000 -2.620497 -6.117880\nHo Mo O F\n4 4 16 4\ndirect\n0.360984 0.050798 0.199850 Ho\n0.360984 0.449202 0.699850 Ho\n0.639017 0.949202 0.800150 Ho\n0.639017 0.550798 0.300150 Ho\n0.923131 0.855921 0.371158 Mo\n0.923130 0.644080 0.871158 Mo\n0.076870 0.355921 0.128843 Mo\n0.076870 0.144079 0.628843 Mo\n0.240264 0.654321 0.094831 O\n0.759737 0.154320 0.405170 O\n0.308153 0.434564 0.037630 O\n0.691848 0.934564 0.462370 O\n0.003203 0.430741 0.336657 O\n0.691848 0.565436 0.962370 O\n0.240264 0.845680 0.594831 O\n0.810143 0.778318 0.794343 O\n0.996798 0.930741 0.163343 O\n0.759736 0.345680 0.905170 O\n0.308152 0.065436 0.537630 O\n0.189858 0.221682 0.205658 O\n0.810143 0.721682 0.294343 O\n0.189857 0.278318 0.705658 O\n0.003203 0.069259 0.836657 O\n0.996798 0.569259 0.663343 O\n0.453820 0.900406 0.036402 F\n0.546181 0.400406 0.463599 F\n0.453819 0.599595 0.536402 F\n0.546181 0.099595 0.963599 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"density": 5.849109217676998,
"density_atomic": 0.07170493202035656,
"volume": 390.48917851356424,
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"formula_full": "Ho4 Mo4 O16 F4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-112183",
"created_at": "2022-09-04T14:38:46.122268Z",
"updated_at": "2022-09-04T14:38:46.122282Z",
"structure_string": "Cd1 H14 C9 O4\n1.0\n3.988001 0.054911 0.806480\n0.787536 4.336349 0.360532\n0.232934 0.308282 13.881708\nCd H C O\n1 14 9 4\ndirect\n0.187647 0.340570 0.171143 Cd\n0.663120 0.533267 0.612429 H\n0.116769 0.027602 0.883399 H\n0.736907 0.079721 0.837001 H\n0.480561 0.028462 0.702990 H\n0.091152 0.100157 0.661032 H\n0.272584 0.613635 0.571144 H\n0.846464 0.996069 0.517909 H\n-0.003237 0.514811 0.969414 H\n0.629461 0.558758 0.920609 H\n0.340662 0.534200 0.793340 H\n0.960059 0.591395 0.747561 H\n0.892292 0.509522 0.425021 H\n0.505276 0.696712 0.385126 H\n0.436356 0.128693 0.488548 H\n0.576506 0.853609 0.034451 C\n0.794364 0.692192 0.944946 C\n0.944322 0.902140 0.859169 C\n0.136775 0.715811 0.770545 C\n0.622650 0.919233 0.502618 C\n0.464309 0.724822 0.592058 C\n0.728780 0.733356 0.411250 C\n0.799365 0.134475 0.279016 C\n0.293205 0.912646 0.681881 C\n0.441932 0.137831 0.023147 O\n0.487880 0.233231 0.303142 O\n0.948459 0.881432 0.328703 O\n0.534173 0.699924 0.119084 O\n",
"nsites": 28,
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"elements": [
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"C",
"O"
],
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"density": 2.079932831161927,
"density_atomic": 0.11744785326618705,
"volume": 238.4036763663958,
"volume_molar": 5.127501774214004,
"formula_full": "Cd1 H14 C9 O4",
"formula_reduced": "CdH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.481489419642857,
"spacegroup": 1
},
{
"id": "jvasp-59041",
"created_at": "2022-09-04T14:38:36.014975Z",
"updated_at": "2022-09-04T14:38:36.014987Z",
"structure_string": "Na8 Mn8 Se12\n1.0\n6.817322 0.014772 2.446672\n3.361555 9.779207 1.144312\n0.060287 -0.145229 10.402773\nNa Mn Se\n8 8 12\ndirect\n0.356929 0.191133 0.021843 Na\n0.143070 0.978158 0.808866 Na\n0.643070 0.808867 0.978157 Na\n0.856929 0.021842 0.191133 Na\n0.250000 0.280349 0.719651 Na\n0.749999 0.719651 0.280349 Na\n0.250000 0.569458 0.430542 Na\n0.750000 0.430542 0.569458 Na\n0.203089 0.634161 0.786428 Mn\n0.296911 0.213571 0.365839 Mn\n0.703089 0.786429 0.634160 Mn\n0.796910 0.365839 0.213571 Mn\n0.758040 0.082224 0.554881 Mn\n0.258040 0.554882 0.082225 Mn\n0.241959 0.917775 0.445118 Mn\n0.741960 0.445118 0.917775 Mn\n0.566425 0.279676 0.429950 Se\n0.450566 0.996240 0.224757 Se\n0.049433 0.775243 0.003760 Se\n0.549434 0.003759 0.775243 Se\n0.950567 0.224757 0.996240 Se\n0.448764 0.413697 0.852378 Se\n0.051236 0.147622 0.586303 Se\n0.551236 0.586303 0.147622 Se\n0.948763 0.852378 0.413697 Se\n0.433575 0.720324 0.570050 Se\n0.066424 0.429950 0.279676 Se\n0.933575 0.570050 0.720324 Se\n",
"nsites": 28,
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],
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"density_atomic": 0.04049094738871505,
"volume": 691.512592461684,
"volume_molar": 14.872807746845629,
"formula_full": "Na8 Mn8 Se12",
"formula_reduced": "Na2Mn2Se3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 15
},
{
"id": "jvasp-57143",
"created_at": "2022-09-04T14:38:35.336017Z",
"updated_at": "2022-09-04T14:38:35.336043Z",
"structure_string": "Na4 C12 O12\n1.0\n6.605506 0.065953 -1.920671\n-3.017402 5.876423 -1.920671\n-0.006723 -0.011134 8.169239\nNa C O\n4 12 12\ndirect\n0.228978 0.771022 0.250000 Na\n0.478979 0.521022 0.750000 Na\n0.771023 0.228978 0.750000 Na\n0.521022 0.478978 0.250000 Na\n0.021611 0.771610 0.543221 C\n0.022744 0.759733 0.852810 C\n0.093077 0.330066 0.352810 C\n0.977257 0.240267 0.147191 C\n0.669934 0.906922 0.147191 C\n0.771610 0.021610 0.043220 C\n0.240268 0.977256 0.647191 C\n0.330067 0.093077 0.852810 C\n0.759733 0.022743 0.352810 C\n0.906924 0.669934 0.647191 C\n0.228391 0.978390 0.956780 C\n0.978391 0.228390 0.456780 C\n0.500229 0.716618 0.061885 O\n0.938345 0.654733 0.938115 O\n0.683650 0.933649 0.867299 O\n0.499772 0.283382 0.938115 O\n0.654734 0.938343 0.438115 O\n0.716619 0.500229 0.561885 O\n0.283382 0.499771 0.438115 O\n0.066351 0.316351 0.632702 O\n0.345268 0.061657 0.561885 O\n0.061657 0.345267 0.061885 O\n0.933650 0.683649 0.367298 O\n0.316351 0.066351 0.132702 O\n",
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],
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"density": 2.232212354592646,
"density_atomic": 0.08792638586814994,
"volume": 318.4482078222505,
"volume_molar": 6.849071186697591,
"formula_full": "Na4 C12 O12",
"formula_reduced": "Na(CO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 70
},
{
"id": "jvasp-112422",
"created_at": "2022-09-04T14:38:40.187866Z",
"updated_at": "2022-09-04T14:38:40.187893Z",
"structure_string": "Rb12 Mn4 O12\n1.0\n6.879764 0.031884 -0.003277\n-1.045493 6.956709 -0.003852\n0.005755 0.007495 11.822235\nRb Mn O\n12 4 12\ndirect\n0.009521 0.069616 0.275612 Rb\n0.990478 0.930384 0.724388 Rb\n0.009504 0.569615 0.224395 Rb\n0.990492 0.430384 0.775604 Rb\n0.527445 0.503680 0.707821 Rb\n0.527432 0.003675 0.792183 Rb\n0.472552 0.496321 0.292179 Rb\n0.472568 0.996326 0.207817 Rb\n0.339751 0.645161 0.987477 Rb\n0.339756 0.145165 0.512527 Rb\n0.660245 0.854838 0.487472 Rb\n0.660246 0.354837 0.012523 Rb\n0.841927 0.342432 0.496667 Mn\n0.158078 0.157563 0.996669 Mn\n0.158077 0.657567 0.503333 Mn\n0.841919 0.842433 0.003328 Mn\n0.271869 0.801513 0.383148 O\n0.728143 0.698493 0.883147 O\n0.728133 0.198492 0.616851 O\n0.271855 0.301506 0.116854 O\n0.899342 0.091359 0.927326 O\n0.100659 0.408641 0.427330 O\n0.899343 0.591366 0.572671 O\n0.100656 0.908639 0.072674 O\n0.299717 0.774697 0.624348 O\n0.700283 0.225305 0.375649 O\n0.700274 0.725289 0.124346 O\n0.299723 0.274708 0.875655 O\n",
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],
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"volume": 566.2127120606914,
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"formula_full": "Rb12 Mn4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-111907",
"created_at": "2022-09-04T14:38:42.618043Z",
"updated_at": "2022-09-04T14:38:42.618062Z",
"structure_string": "Li6 Cr2 P4 O16\n1.0\n5.073254 0.011147 0.648598\n2.908783 4.156562 0.648598\n0.079387 0.041451 12.985127\nLi Cr P O\n6 2 4 16\ndirect\n0.630933 0.702756 0.348810 Li\n0.054999 0.945001 0.750000 Li\n0.945001 0.054999 0.250000 Li\n0.702756 0.630934 0.848810 Li\n0.297244 0.369067 0.151191 Li\n0.369066 0.297244 0.651191 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.363218 0.317969 0.887346 P\n0.636781 0.682031 0.112655 P\n0.317969 0.363218 0.387346 P\n0.682031 0.636782 0.612655 P\n0.182173 0.498816 0.788516 O\n0.972207 0.662540 0.583742 O\n0.498816 0.182173 0.288516 O\n0.662539 0.972208 0.083742 O\n0.337460 0.027792 0.916258 O\n0.817826 0.501184 0.211484 O\n0.027792 0.337460 0.416258 O\n0.733954 0.175636 0.869299 O\n0.451525 0.776670 0.524858 O\n0.824364 0.266046 0.630701 O\n0.776669 0.451526 0.024858 O\n0.266046 0.824364 0.130701 O\n0.548474 0.223330 0.475143 O\n0.501184 0.817827 0.711484 O\n0.175636 0.733954 0.369299 O\n0.223330 0.548474 0.975143 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.10251583817143449,
"volume": 273.1285282297195,
"volume_molar": 5.87435158061073,
"formula_full": "Li6 Cr2 P4 O16",
"formula_reduced": "Li3Cr(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 15
},
{
"id": "jvasp-112455",
"created_at": "2022-09-04T14:38:40.717901Z",
"updated_at": "2022-09-04T14:38:40.717919Z",
"structure_string": "Li4 Ti3 Mn2 Nb3 O16\n1.0\n6.041565 -0.001021 0.067901\n3.083696 5.195318 0.067901\n0.057299 0.032616 9.952341\nLi Ti Mn Nb O\n4 3 2 3 16\ndirect\n0.663106 0.663106 0.898251 Li\n0.012211 0.012212 0.995985 Li\n0.008044 0.008044 0.496593 Li\n0.330913 0.330913 0.390720 Li\n0.832313 0.339133 0.216277 Ti\n0.339134 0.832313 0.216277 Ti\n0.162042 0.162043 0.721345 Ti\n0.672808 0.672808 0.496368 Mn\n0.336208 0.336208 0.002922 Mn\n0.185046 0.643230 0.710580 Nb\n0.833090 0.833090 0.214233 Nb\n0.643230 0.185046 0.710580 Nb\n0.160456 0.160456 0.107082 O\n0.690430 0.163522 0.102588 O\n0.313008 0.313009 0.593263 O\n0.026761 0.476831 0.826933 O\n0.476830 0.026762 0.826933 O\n0.844521 0.844521 0.593967 O\n0.511085 0.969197 0.330557 O\n0.517646 0.517646 0.325901 O\n0.318545 0.838520 0.604004 O\n-0.000391 -0.000390 0.816590 O\n0.003400 0.003401 0.317348 O\n0.667848 0.667847 0.104165 O\n0.481923 0.481924 0.851193 O\n0.838520 0.318545 0.604004 O\n0.969198 0.511085 0.330557 O\n0.163522 0.690430 0.102588 O\n",
"nsites": 28,
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],
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"density_atomic": 0.08963236317883294,
"volume": 312.3871669447662,
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"formula_full": "Li4 Ti3 Mn2 Nb3 O16",
"formula_reduced": "Li4Ti3Mn2Nb3O16",
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{
"id": "jvasp-112387",
"created_at": "2022-09-04T14:38:40.202107Z",
"updated_at": "2022-09-04T14:38:40.202135Z",
"structure_string": "Ti4 Cr4 Ag4 S16\n1.0\n3.455736 -0.000000 0.000000\n0.000000 11.201095 0.000000\n0.000000 -0.000000 12.860619\nTi Cr Ag S\n4 4 4 16\ndirect\n-0.000000 0.800454 0.115571 Ti\n0.500001 0.199546 0.615571 Ti\n-0.000000 0.822768 0.588812 Ti\n0.500001 0.177232 0.088812 Ti\n0.500001 0.691685 0.888725 Cr\n-0.000000 0.308315 0.388725 Cr\n0.500001 0.663112 0.409293 Cr\n-0.000000 0.336887 0.909293 Cr\n0.500001 0.005082 0.818312 Ag\n-0.000000 0.498645 0.187008 Ag\n0.000000 -0.005082 0.318312 Ag\n0.500001 0.501354 0.687008 Ag\n0.500001 0.950965 0.146080 S\n-0.000000 0.548131 0.848706 S\n-0.000000 0.130308 0.962210 S\n0.500001 0.377466 0.032353 S\n0.500001 0.869691 0.462210 S\n-0.000000 0.622533 0.532353 S\n0.500001 0.164856 0.428742 S\n0.500001 0.784895 0.714826 S\n-0.000000 0.835144 0.928742 S\n0.500001 0.656138 0.069157 S\n-0.000000 0.215104 0.214826 S\n0.500001 0.285275 0.790205 S\n0.500001 0.451869 0.348706 S\n-0.000000 0.714724 0.290205 S\n-0.000000 0.343861 0.569157 S\n-0.000000 0.049035 0.646080 S\n",
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"elements": [
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],
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