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{
"id": "jvasp-59767",
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{
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"structure_string": "Li4 H4 Se2 O10\n1.0\n0.000000 5.584224 0.020164\n4.977108 0.000000 0.000000\n0.000000 -2.508775 -8.043456\nLi H Se O\n4 4 2 10\ndirect\n0.560117 0.410474 0.898090 Li\n0.682387 0.900957 0.503941 Li\n0.439883 0.910475 0.101911 Li\n0.317614 0.400957 0.496060 Li\n0.994778 0.774211 0.045570 H\n0.041797 0.015429 0.180415 H\n0.005223 0.274210 0.954431 H\n0.958204 0.515430 0.819586 H\n0.721401 0.401759 0.293531 Se\n0.278599 0.901759 0.706470 Se\n0.313051 0.236305 0.709264 O\n0.381833 0.776358 0.554850 O\n0.618167 0.276358 0.445151 O\n0.909169 0.440097 0.913846 O\n0.545036 0.281218 0.110651 O\n0.982126 0.811035 0.677928 O\n0.017875 0.311035 0.322073 O\n0.454965 0.781218 0.889350 O\n0.090831 0.940097 0.086155 O\n0.686950 0.736305 0.290737 O\n",
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{
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"updated_at": "2022-09-04T14:38:18.147668Z",
"structure_string": "V8 Cd4 P8 O36\n1.0\n6.363770 0.000000 0.000000\n-0.000000 7.273818 0.000000\n0.000000 0.000000 14.408958\nV Cd P O\n8 4 8 36\ndirect\n0.000000 0.500000 0.500000 V\n0.500001 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.250000 0.845899 0.619572 V\n0.250000 0.654101 0.119572 V\n0.749999 0.345899 0.880429 V\n0.500001 0.000000 0.000000 V\n0.749999 0.154101 0.380429 V\n0.250000 0.129999 0.220849 Cd\n0.749999 0.870001 0.779151 Cd\n0.749999 0.629998 0.279151 Cd\n0.250000 0.370001 0.720849 Cd\n0.749999 0.634458 0.067963 P\n0.749999 0.865541 0.567963 P\n0.250000 0.134458 0.432037 P\n0.250000 0.365541 0.932037 P\n0.250000 0.883182 0.807501 P\n0.749999 0.116817 0.192499 P\n0.749999 0.383183 0.692499 P\n0.250000 0.616817 0.307501 P\n0.749999 0.491713 0.992720 O\n0.749999 0.957754 0.264916 O\n0.250000 0.508286 0.007280 O\n0.250000 0.991714 0.507280 O\n0.749999 0.008286 0.492720 O\n0.749999 0.542245 0.764916 O\n0.250000 0.457755 0.235084 O\n0.250000 0.042245 0.735084 O\n0.048649 0.612852 0.369164 O\n0.059414 0.123840 0.365523 O\n0.548648 0.387147 0.630836 O\n0.951350 0.112853 0.130836 O\n0.451351 0.887147 0.869164 O\n0.951350 0.387147 0.630836 O\n0.451351 0.612852 0.369164 O\n0.048649 0.887147 0.869164 O\n0.548648 0.112853 0.130836 O\n0.250000 0.328668 0.478337 O\n0.749999 0.671333 0.521663 O\n0.749999 0.828667 0.021663 O\n0.250000 0.171332 0.978337 O\n0.440586 0.376161 0.865523 O\n0.749999 0.131738 0.946768 O\n0.250000 0.631738 0.553232 O\n0.749999 0.368262 0.446768 O\n0.749999 0.208430 0.754835 O\n0.250000 0.791571 0.245165 O\n0.250000 0.708430 0.745165 O\n0.749999 0.291570 0.254835 O\n0.440586 0.123840 0.365523 O\n0.940585 0.876161 0.634478 O\n0.559415 0.623840 0.134477 O\n0.059414 0.376161 0.865523 O\n0.559415 0.876161 0.634478 O\n0.250000 0.868263 0.053232 O\n0.940585 0.623840 0.134477 O\n",
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{
"id": "jvasp-9896",
"created_at": "2022-09-04T14:38:18.128703Z",
"updated_at": "2022-09-04T14:38:18.128714Z",
"structure_string": "Ti1 Zn2 W1 O6\n1.0\n5.222283 0.363922 0.223446\n2.301970 4.706805 -0.037705\n2.301774 1.827745 4.653864\nTi Zn W O\n1 2 1 6\ndirect\n0.522242 0.482193 0.493569 Ti\n0.252714 0.212661 0.302180 Zn\n0.770210 0.730144 0.749681 Zn\n0.020751 -0.019299 -0.001946 W\n0.900843 0.607776 0.241877 O\n0.142932 0.355181 0.740835 O\n0.647851 0.229731 0.241861 O\n0.781271 0.102881 0.740862 O\n0.269808 0.860771 0.241872 O\n0.395226 0.741261 0.740858 O\n",
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{
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"created_at": "2022-09-04T14:38:27.671039Z",
"updated_at": "2022-09-04T14:38:27.671059Z",
"structure_string": "Li1 Cu1 P2 O6\n1.0\n-5.030522 -0.000253 -0.000068\n2.514512 4.645037 -0.000277\n-0.000213 -0.000772 -5.642028\nLi Cu P O\n1 1 2 6\ndirect\n0.000001 0.000035 0.666729 Li\n0.499902 0.999827 0.666563 Cu\n-0.000051 0.499927 0.337090 P\n0.500042 0.500067 0.996248 P\n0.668771 0.776227 0.861654 O\n0.107247 0.775975 0.471877 O\n0.270850 0.541672 0.166711 O\n0.729165 0.458278 0.166630 O\n0.892570 0.223825 0.471760 O\n0.331395 0.224067 0.861412 O\n",
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{
"id": "jvasp-18077",
"created_at": "2022-09-04T14:38:08.197483Z",
"updated_at": "2022-09-04T14:38:08.197516Z",
"structure_string": "Pr1 Cr2 Si2 C1\n1.0\n4.004877 0.000000 0.000000\n0.000000 4.004877 0.000000\n0.000000 0.000000 5.417493\nPr Cr Si C\n1 2 2 1\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.765332 Si\n0.500000 0.500000 0.234667 Si\n0.000000 0.000000 0.500000 C\n",
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{
"id": "jvasp-37037",
"created_at": "2022-09-04T14:38:11.151237Z",
"updated_at": "2022-09-04T14:38:11.151263Z",
"structure_string": "Ti1 Al1 Fe1 Co1\n1.0\n2.900120 2.900120 0.000000\n2.900120 0.000000 -2.900120\n-0.000000 2.900120 -2.900120\nTi Al Fe Co\n1 1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.750000 0.750000 0.750000 Fe\n0.250000 0.250000 0.250000 Co\n",
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{
"id": "jvasp-46720",
"created_at": "2022-09-04T14:38:07.752567Z",
"updated_at": "2022-09-04T14:38:07.752588Z",
"structure_string": "Li2 Mn4 P4 O16\n1.0\n0.000000 4.801384 0.004335\n10.013088 0.000000 0.000000\n0.000000 -0.066862 -6.051290\nLi Mn P O\n2 4 4 16\ndirect\n0.250083 0.797048 0.749792 Li\n0.749916 0.297048 0.250207 Li\n0.297250 0.516084 0.998241 Mn\n0.202800 0.078212 0.501805 Mn\n0.797199 0.578212 0.498194 Mn\n0.702750 0.016084 0.001758 Mn\n0.165422 0.202025 0.000545 P\n0.665469 0.892289 0.500528 P\n0.834578 0.702025 0.999454 P\n0.334531 0.392289 0.499471 P\n0.983859 0.906305 0.514919 O\n0.965902 0.624176 0.196823 O\n0.015871 0.136967 0.205647 O\n0.484101 0.457362 0.294386 O\n0.534191 0.970164 0.303167 O\n0.574489 0.744385 0.500408 O\n0.016140 0.406304 0.485080 O\n0.034097 0.124176 0.803177 O\n0.465809 0.470164 0.696832 O\n0.515899 0.957362 0.705613 O\n0.984129 0.636967 0.794352 O\n0.483818 0.187960 0.014917 O\n0.516181 0.687960 0.985083 O\n0.074572 0.349949 0.000401 O\n0.425511 0.244385 0.499591 O\n0.925428 0.849949 -0.000402 O\n",
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"formula_full": "Li2 Mn4 P4 O16",
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{
"id": "jvasp-24274",
"created_at": "2022-09-04T14:38:28.762450Z",
"updated_at": "2022-09-04T14:38:28.762473Z",
"structure_string": "Na4 Te8 Mo2 O24\n1.0\n5.795245 -0.000000 -0.000000\n-2.897622 8.416015 -2.310688\n-0.000000 -0.045479 11.274773\nNa Te Mo O\n4 8 2 24\ndirect\n0.980109 0.425786 0.269634 Na\n0.554322 0.574213 0.230365 Na\n0.019892 0.574213 0.730365 Na\n0.445679 0.425786 0.769634 Na\n0.125114 0.811689 0.405541 Te\n0.313426 0.188310 0.094459 Te\n0.874886 0.188310 0.594459 Te\n0.686575 0.811689 0.905541 Te\n0.162756 0.688992 0.064346 Te\n0.473765 0.311007 0.435653 Te\n0.837245 0.311007 0.935653 Te\n0.526236 0.688992 0.564346 Te\n0.331091 -0.000000 0.750000 Mo\n0.668910 -0.000000 0.250000 Mo\n0.836185 0.955927 0.358563 O\n0.880255 0.044072 0.141436 O\n0.610492 0.978511 0.867097 O\n0.631980 0.021489 0.632902 O\n0.389509 0.021489 0.132902 O\n0.368021 0.978511 0.367097 O\n0.696181 0.682255 0.745312 O\n0.013925 0.317744 0.754687 O\n0.303820 0.317744 0.254687 O\n0.986077 0.682256 0.245312 O\n0.344749 0.673533 0.905794 O\n0.170961 0.484263 0.070164 O\n0.655251 0.326466 0.094205 O\n0.328784 0.673533 0.405794 O\n0.313303 0.484263 0.570163 O\n0.829040 0.515737 0.929836 O\n0.686698 0.515737 0.429835 O\n0.119745 0.955927 0.858563 O\n0.503537 0.219480 0.838853 O\n0.284055 0.780519 0.661146 O\n0.496464 0.780519 0.161147 O\n0.715945 0.219480 0.338853 O\n0.671217 0.326466 0.594205 O\n0.163816 0.044072 0.641436 O\n",
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],
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"density_atomic": 0.06917970874382617,
"volume": 549.2940153985722,
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"formula_full": "Na4 Te8 Mo2 O24",
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},
{
"id": "jvasp-108683",
"created_at": "2022-09-04T14:38:28.750369Z",
"updated_at": "2022-09-04T14:38:28.750389Z",
"structure_string": "Ba2 Nd1 Ta1 O6\n1.0\n5.306824 -0.000000 3.063896\n1.768941 5.003321 3.063896\n-0.000000 -0.000000 6.127792\nBa Nd Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750001 Ba\n0.500000 0.500000 0.500001 Nd\n0.000000 0.000000 0.000000 Ta\n0.768521 0.231479 0.231480 O\n0.231478 0.768521 0.768522 O\n0.231478 0.768521 0.231480 O\n0.768521 0.231479 0.768522 O\n0.231479 0.231479 0.768521 O\n0.768521 0.768521 0.231480 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.1016881188488785,
"density_atomic": 0.06146146857164843,
"volume": 162.7035642394803,
"volume_molar": 9.798237660038527,
"formula_full": "Ba2 Nd1 Ta1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-45798",
"created_at": "2022-09-04T14:38:03.379815Z",
"updated_at": "2022-09-04T14:38:03.379836Z",
"structure_string": "Li3 Mn3 Fe2 O10\n1.0\n4.951991 -0.016887 0.021820\n0.789052 4.977116 -0.024929\n2.386367 1.997711 6.787453\nLi Mn Fe O\n3 3 2 10\ndirect\n0.221515 0.501213 0.572683 Li\n0.500000 -0.000000 0.500000 Li\n0.778486 0.498788 0.427316 Li\n-0.000000 0.500000 -0.000000 Mn\n0.686767 0.005775 0.108370 Mn\n0.313233 0.994225 0.891630 Mn\n0.105907 -0.000282 0.310571 Fe\n0.894094 0.000281 0.689429 Fe\n0.875212 0.775508 0.538226 O\n0.784481 0.237370 0.236871 O\n0.547388 0.211608 0.662677 O\n0.452612 0.788392 0.337322 O\n0.036078 0.778570 0.140442 O\n0.124789 0.224492 0.461773 O\n0.346080 0.213836 0.055877 O\n0.653921 0.786165 0.944122 O\n0.215519 0.762630 0.763128 O\n0.963922 0.221430 0.859557 O\n",
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"volume": 167.4011605034533,
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"formula_full": "Li3 Mn3 Fe2 O10",
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"formula_anonymous": "A2B3C3D10",
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{
"id": "jvasp-46697",
"created_at": "2022-09-04T14:38:07.770774Z",
"updated_at": "2022-09-04T14:38:07.770797Z",
"structure_string": "Li2 Mn6 O2 F10\n1.0\n6.221437 -0.017105 -0.007206\n-0.229886 6.265611 -0.020806\n-0.270383 -0.271557 6.240233\nLi Mn O F\n2 6 2 10\ndirect\n0.488262 0.502214 0.514124 Li\n0.007029 0.016076 0.023043 Li\n0.726752 0.445514 0.913432 Mn\n0.065591 0.242351 0.550091 Mn\n0.589387 0.077830 0.263421 Mn\n0.437101 0.905933 0.752422 Mn\n0.926863 0.759215 0.426211 Mn\n0.262753 0.565760 0.057623 Mn\n0.460785 0.597162 0.819754 O\n0.909324 0.061492 0.321494 O\n0.933113 0.681961 0.073695 F\n0.688325 0.096944 0.909589 F\n0.067034 0.307859 0.900486 F\n0.406402 0.184217 0.548833 F\n0.817120 0.474150 0.582997 F\n0.187132 0.534737 0.390173 F\n0.545112 0.403570 0.205064 F\n0.090667 0.909607 0.705829 F\n0.576628 0.794806 0.449011 F\n0.314624 0.938596 0.092688 F\n",
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],
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"volume": 243.17872927734246,
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}
]
}