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{
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{
"id": "jvasp-116742",
"created_at": "2022-09-04T14:38:45.349536Z",
"updated_at": "2022-09-04T14:38:45.349557Z",
"structure_string": "Ba6 Sc4 N8\n1.0\n7.619415 0.110699 -0.370405\n-6.276085 7.390182 -0.000000\n-0.007006 -0.005949 6.442785\nBa Sc N\n6 4 8\ndirect\n0.229405 0.962906 0.075724 Ba\n0.770594 0.733500 0.424276 Ba\n0.770594 0.037094 0.924276 Ba\n0.229406 0.266500 0.575724 Ba\n-0.000001 0.596370 0.750001 Ba\n-0.000000 0.403630 0.250000 Ba\n0.563584 0.394968 0.079384 Sc\n0.436415 0.831383 0.420616 Sc\n0.563584 0.168616 0.579384 Sc\n0.436415 0.605032 0.920616 Sc\n0.364118 0.748002 0.100285 N\n0.245080 0.913597 0.504853 N\n0.754919 0.668517 -0.004854 N\n0.754920 0.086403 0.495147 N\n0.245080 0.331483 0.004853 N\n0.635882 0.251998 0.899715 N\n0.364117 0.616117 0.600285 N\n0.635882 0.383883 0.399715 N\n",
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"volume": 367.2290597996563,
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{
"id": "jvasp-117160",
"created_at": "2022-09-04T14:38:45.777458Z",
"updated_at": "2022-09-04T14:38:45.777486Z",
"structure_string": "Mn4 P24 W2\n1.0\n7.797556 0.005506 3.511432\n5.666438 5.356621 3.511432\n-0.000708 -0.000282 10.636550\nMn P W\n4 24 2\ndirect\n0.010870 0.628301 0.045338 Mn\n0.371699 0.989130 0.454661 Mn\n0.989129 0.371700 0.954661 Mn\n0.628301 0.010871 0.545338 Mn\n0.403568 0.050936 0.924280 P\n0.949065 0.596432 0.575719 P\n0.596432 0.949065 0.075719 P\n0.050935 0.403569 0.424280 P\n0.421839 0.701281 0.833207 P\n0.298719 0.578161 0.666792 P\n0.578160 0.298720 0.166792 P\n0.701281 0.421840 0.333207 P\n0.354818 0.002081 0.664090 P\n0.997919 0.645183 0.835910 P\n0.645182 0.997920 0.335910 P\n0.002081 0.354818 0.164090 P\n0.331448 0.436216 0.502582 P\n0.436216 0.331448 0.002582 P\n0.668552 0.563785 0.497417 P\n0.076457 0.989875 0.574563 P\n0.010125 0.923544 0.925436 P\n0.923543 0.010126 0.425436 P\n0.989875 0.076457 0.074563 P\n0.671399 0.023893 0.740550 P\n0.976107 0.328602 0.759449 P\n0.328601 0.976108 0.259449 P\n0.023893 0.671399 0.240551 P\n0.563784 0.668553 0.997417 P\n0.303977 0.696024 0.250000 W\n0.696023 0.303977 0.750000 W\n",
"nsites": 30,
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"elements": [
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"volume": 443.95685369603757,
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"formula_full": "Mn4 P24 W2",
"formula_reduced": "Mn2P12W",
"formula_anonymous": "AB2C12",
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"spacegroup": 15
},
{
"id": "jvasp-113252",
"created_at": "2022-09-04T14:38:45.925545Z",
"updated_at": "2022-09-04T14:38:45.925562Z",
"structure_string": "Li4 Mn4 O4 F8\n1.0\n6.444460 -0.008578 -0.716771\n-0.462356 6.427785 0.716701\n0.002881 -0.002731 5.251189\nLi Mn O F\n4 4 4 8\ndirect\n0.218355 0.609334 0.666020 Li\n0.390667 0.781643 0.166020 Li\n0.609332 0.218358 0.833980 Li\n0.781641 0.390665 0.333979 Li\n0.089283 0.089283 0.749995 Mn\n0.259335 0.259331 0.250002 Mn\n0.740667 0.740670 0.750003 Mn\n0.910714 0.910717 0.250001 Mn\n0.001335 0.193183 0.401198 O\n0.806811 -0.001337 0.901211 O\n0.193178 0.001332 0.098796 O\n-0.001334 0.806825 0.598807 O\n0.127365 0.376463 0.867396 F\n0.290962 0.536293 0.355854 F\n0.376475 0.127366 0.632590 F\n0.463706 0.709034 0.855856 F\n0.536289 0.290962 0.144145 F\n0.623533 0.872632 0.367406 F\n0.709040 0.463708 0.644145 F\n0.872635 0.623530 0.132599 F\n",
"nsites": 20,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.5382294504366825,
"density_atomic": 0.09194247926814265,
"volume": 217.52730793425366,
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"formula_full": "Li4 Mn4 O4 F8",
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"formula_anonymous": "ABCD2",
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"spacegroup": 15
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{
"id": "jvasp-116832",
"created_at": "2022-09-04T14:38:45.990888Z",
"updated_at": "2022-09-04T14:38:45.990913Z",
"structure_string": "Li4 Fe4 F12\n1.0\n6.829799 0.119228 1.851612\n0.903819 6.770782 1.851612\n0.008405 0.007488 5.345120\nLi Fe F\n4 4 12\ndirect\n0.794119 0.614229 0.317307 Li\n0.614230 0.794119 0.817307 Li\n0.385771 0.205882 0.182692 Li\n0.205882 0.385771 0.682692 Li\n0.924688 0.075313 0.250000 Fe\n0.283761 0.716239 0.250000 Fe\n0.716240 0.283761 0.749999 Fe\n0.075313 0.924687 0.749999 Fe\n0.133523 0.661373 0.643624 F\n0.427401 0.286403 0.812500 F\n0.661374 0.133522 0.143624 F\n0.286403 0.427401 0.312500 F\n0.713598 0.572599 0.687499 F\n0.791608 0.980893 0.670304 F\n0.572599 0.713597 0.187499 F\n0.866478 0.338627 0.356375 F\n0.208393 0.019108 0.329695 F\n0.980893 0.791608 0.170304 F\n0.338627 0.866478 0.856375 F\n0.019108 0.208393 0.829695 F\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.08116450291263279,
"volume": 246.41313976293836,
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"formula_full": "Li4 Fe4 F12",
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"spacegroup": 15
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{
"id": "jvasp-112189",
"created_at": "2022-09-04T14:38:45.998713Z",
"updated_at": "2022-09-04T14:38:45.998729Z",
"structure_string": "Sn2 H8 C4 F4\n1.0\n3.515317 0.000138 0.962669\n1.465914 6.729213 1.547246\n-0.022773 -0.156740 6.982985\nSn H C F\n2 8 4 4\ndirect\n0.412046 0.541775 0.490100 Sn\n0.912655 0.041815 0.990068 Sn\n0.002834 0.367319 0.085685 H\n0.321702 0.216307 0.394477 H\n0.799893 0.174628 0.431726 H\n0.524656 0.408936 0.048445 H\n0.374298 0.908932 0.548410 H\n0.424045 0.716304 0.894461 H\n0.950243 0.674674 0.931769 H\n0.900537 0.867249 0.585722 H\n0.586928 0.273648 0.351819 C\n0.737651 0.309943 0.128348 C\n0.180479 0.809919 0.628356 C\n0.144115 0.773662 0.851822 C\n0.463074 0.139394 0.805399 F\n0.948627 0.639367 0.305434 F\n0.861574 0.444179 0.674770 F\n0.376010 0.944215 0.174741 F\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.6972421571545095,
"density_atomic": 0.10845846003410198,
"volume": 165.96215725670788,
"volume_molar": 5.5524859546286125,
"formula_full": "Sn2 H8 C4 F4",
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"formula_anonymous": "AB2C2D4",
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},
{
"id": "jvasp-112226",
"created_at": "2022-09-04T14:38:47.094355Z",
"updated_at": "2022-09-04T14:38:47.094383Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n4.458785 0.009547 1.047205\n1.988753 5.688275 1.486717\n0.022947 0.106359 9.908167\nSn H C Cl\n2 8 4 4\ndirect\n0.986089 0.787787 0.268011 Sn\n0.015504 0.287552 0.767954 Sn\n0.644504 0.600999 0.585535 H\n0.775838 0.973836 0.950362 H\n0.225761 0.101490 0.085595 H\n0.357100 0.474298 0.450412 H\n0.127164 0.735853 0.523786 H\n0.670392 0.235604 0.023624 H\n0.331192 0.839719 0.012339 H\n0.874473 0.339435 0.512177 H\n0.883332 0.478754 0.559098 C\n0.118273 0.596550 0.476858 C\n0.865655 0.096350 0.976802 C\n0.135939 0.978978 0.059159 C\n0.213723 0.554205 0.837710 Cl\n0.549920 0.020991 0.698243 Cl\n0.451664 0.054331 0.337721 Cl\n0.787883 0.521131 0.198245 Cl\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.8859197262310152,
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"volume": 250.4907814924249,
"volume_molar": 8.380504140165478,
"formula_full": "Sn2 H8 C4 Cl4",
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"spacegroup": 15
},
{
"id": "jvasp-117150",
"created_at": "2022-09-04T14:38:46.819980Z",
"updated_at": "2022-09-04T14:38:46.820002Z",
"structure_string": "Ba2 Np2 P4 O16\n1.0\n6.750113 -0.016068 1.387727\n4.591308 4.948149 1.387727\n-0.020205 -0.008787 9.464177\nBa Np P O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000001 0.500000 Ba\n0.184198 0.815802 0.250000 Np\n0.815802 0.184197 0.750001 Np\n0.649210 0.173009 0.111000 P\n0.826990 0.350789 0.389001 P\n0.350789 0.826990 0.889001 P\n0.173010 0.649210 0.611000 P\n0.843094 0.404425 0.536597 O\n0.595574 0.156905 0.963405 O\n0.215739 0.845853 0.589961 O\n0.154147 0.784261 0.910040 O\n0.784261 0.154146 0.410040 O\n0.845853 0.215738 0.089961 O\n0.408100 0.372476 0.684887 O\n0.899227 0.795341 0.705092 O\n0.591900 0.627523 0.315115 O\n0.372477 0.408100 0.184886 O\n0.404426 0.843094 0.036596 O\n0.204658 0.100772 0.794910 O\n0.100773 0.204658 0.294909 O\n0.795342 0.899227 0.205092 O\n0.627523 0.591900 0.815115 O\n0.156906 0.595574 0.463405 O\n",
"nsites": 24,
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"elements": [
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"density": 5.9121324119033645,
"density_atomic": 0.07571632942378649,
"volume": 316.9725762281912,
"volume_molar": 7.953556129608323,
"formula_full": "Ba2 Np2 P4 O16",
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"spacegroup": 15
},
{
"id": "jvasp-113255",
"created_at": "2022-09-04T14:38:47.708081Z",
"updated_at": "2022-09-04T14:38:47.708109Z",
"structure_string": "Ce2 W4 O16\n1.0\n6.531486 0.039870 3.224650\n1.405260 6.378647 3.224650\n-0.001148 -0.000928 7.847579\nCe W O\n2 4 16\ndirect\n0.967167 0.032833 0.250000 Ce\n0.032833 0.967167 0.750000 Ce\n0.494652 0.937430 0.232497 W\n0.937430 0.494652 0.732497 W\n0.062571 0.505348 0.267503 W\n0.505348 0.062571 0.767503 W\n0.052224 0.635429 0.788051 O\n0.674441 0.015523 0.941683 O\n0.328899 0.403317 0.176852 O\n0.022813 0.780540 0.086493 O\n0.635429 0.052224 0.288051 O\n0.015523 0.674441 0.441683 O\n0.984477 0.325560 0.558316 O\n0.671102 0.596684 0.823148 O\n0.977187 0.219461 0.913507 O\n0.780540 0.022813 0.586493 O\n0.325560 0.984477 0.058316 O\n0.947776 0.364572 0.211949 O\n0.219461 0.977187 0.413506 O\n0.596684 0.671102 0.323148 O\n0.364571 0.947776 0.711949 O\n0.403317 0.328898 0.676852 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 6.466215372999241,
"density_atomic": 0.06737196911745202,
"volume": 326.5453019733859,
"volume_molar": 8.938644422729254,
"formula_full": "Ce2 W4 O16",
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"spacegroup": 15
},
{
"id": "jvasp-117122",
"created_at": "2022-09-04T14:38:48.022846Z",
"updated_at": "2022-09-04T14:38:48.022870Z",
"structure_string": "Si4 W2 O12\n1.0\n6.365150 0.281966 1.595605\n0.286967 6.364926 1.595605\n-0.028356 -0.028333 5.140802\nSi W O\n4 2 12\ndirect\n0.784097 0.590532 0.775901 Si\n0.409469 0.215904 0.724096 Si\n0.590531 0.784098 0.275901 Si\n0.215903 0.409469 0.224096 Si\n0.930031 0.069969 0.749999 W\n0.069969 0.930032 0.249999 W\n0.042741 0.226832 0.334846 O\n0.773169 0.957260 0.165151 O\n0.353625 0.894654 0.325294 O\n0.105347 0.646376 0.174704 O\n0.646375 0.105348 0.674704 O\n0.354538 0.374251 0.453813 O\n0.625750 0.645462 0.046185 O\n0.957259 0.773170 0.665151 O\n0.374250 0.354539 0.953813 O\n0.645462 0.625751 0.546185 O\n0.894653 0.353626 0.825293 O\n0.226831 0.042742 0.834846 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 5.354459576119583,
"density_atomic": 0.08636946193756094,
"volume": 208.40699474326627,
"volume_molar": 6.972534765069608,
"formula_full": "Si4 W2 O12",
"formula_reduced": "Si2WO6",
"formula_anonymous": "AB2C6",
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"spacegroup": 15
},
{
"id": "jvasp-109291",
"created_at": "2022-09-04T14:38:48.029445Z",
"updated_at": "2022-09-04T14:38:48.029467Z",
"structure_string": "Mg2 Hg4\n1.0\n4.266825 -0.182371 3.103375\n1.282019 4.073755 3.103375\n0.071212 0.049941 7.860563\nMg Hg\n2 4\ndirect\n0.885757 0.114241 0.750001 Mg\n0.114242 0.885757 0.250001 Mg\n0.218038 0.424056 0.769761 Hg\n0.781961 0.575943 0.230241 Hg\n0.424056 0.218038 0.269761 Hg\n0.575943 0.781961 0.730241 Hg\n",
"nsites": 6,
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"elements": [
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],
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"density": 10.309335077364546,
"density_atomic": 0.043774234343878005,
"volume": 137.06693195055558,
"volume_molar": 13.75727262912645,
"formula_full": "Mg2 Hg4",
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"formula_anonymous": "AB2",
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"spacegroup": 15
},
{
"id": "jvasp-117071",
"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.262603637978958,
"density_atomic": 0.09454640035421703,
"volume": 211.53634538248122,
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"formula_full": "Li2 Mn4 Ni2 O12",
"formula_reduced": "LiMn2NiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-117260",
"created_at": "2022-09-04T14:38:49.471531Z",
"updated_at": "2022-09-04T14:38:49.471555Z",
"structure_string": "Ca2 Co2 Ge4 O12\n1.0\n5.314891 -0.030469 1.040163\n1.140642 6.636046 0.912978\n-0.047790 0.058641 6.794623\nCa Co Ge O\n2 2 4 12\ndirect\n0.249993 0.306804 0.693204 Ca\n0.750007 0.693198 0.306797 Ca\n0.749980 0.084537 0.915460 Co\n0.250016 0.915461 0.084542 Co\n0.225585 0.817031 0.613374 Ge\n0.274421 0.386624 0.182986 Ge\n0.774415 0.182971 0.386625 Ge\n0.725579 0.613377 0.817015 Ge\n0.523060 0.393755 0.327064 O\n0.976949 0.672939 0.606233 O\n0.849435 0.367452 0.902635 O\n0.650540 0.097346 0.632547 O\n0.150565 0.632546 0.097362 O\n0.366726 0.203085 0.014613 O\n0.633274 0.796918 0.985389 O\n0.866741 0.014613 0.203070 O\n0.023057 0.327058 0.393768 O\n0.133255 0.985386 0.796925 O\n0.349458 0.902655 0.367452 O\n0.476938 0.606247 0.672932 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.708883908378483,
"density_atomic": 0.08333410369706228,
"volume": 239.99778137297045,
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"formula_full": "Ca2 Co2 Ge4 O12",
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"spacegroup": 15
}
]
}