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{
"id": "jvasp-42235",
"created_at": "2022-09-04T14:36:16.507750Z",
"updated_at": "2022-09-04T14:36:16.507769Z",
"structure_string": "Fe6 O10 F2\n1.0\n0.000000 5.180159 -0.062529\n4.346541 0.000000 0.000000\n0.000000 -0.478972 -7.173165\nFe O F\n6 10 2\ndirect\n0.069111 0.474796 0.837653 Fe\n0.407914 0.512295 0.164119 Fe\n0.746883 0.515453 0.511109 Fe\n0.592086 0.012295 0.835881 Fe\n0.253117 0.015453 0.488891 Fe\n0.930890 0.974796 0.162347 Fe\n0.621098 0.804275 0.067493 O\n0.952198 0.808911 0.398289 O\n0.119351 0.685149 0.061830 O\n0.448601 0.698847 0.399845 O\n0.782892 0.694248 0.737625 O\n0.217108 0.194248 0.262375 O\n0.378902 0.304275 0.932507 O\n0.880650 0.185149 0.938171 O\n0.551399 0.198847 0.600156 O\n0.047803 0.308911 0.601712 O\n0.720425 0.306026 0.267125 F\n0.279576 0.806026 0.732876 F\n",
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{
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"updated_at": "2022-09-04T14:36:33.273094Z",
"structure_string": "Li3 V2 Fe3 O10\n1.0\n4.990983 -0.204105 0.041884\n0.880668 4.811852 0.258449\n2.190731 1.957123 6.973115\nLi V Fe O\n3 2 3 10\ndirect\n0.505414 0.784899 0.408064 Li\n0.000000 0.500000 0.500000 Li\n0.494586 0.215102 0.591935 Li\n-0.017140 0.839700 0.706833 V\n0.017140 0.160300 0.293166 V\n0.500000 0.000001 -0.000000 Fe\n0.990588 0.310689 0.893292 Fe\n0.009412 0.689311 0.106707 Fe\n0.233254 0.363442 0.043995 O\n0.773328 0.210927 0.753888 O\n0.769748 0.449936 0.342981 O\n0.230253 0.550064 0.657018 O\n0.206554 0.965572 0.859669 O\n0.766746 0.636558 0.956004 O\n0.774102 0.868974 0.543400 O\n0.225898 0.131027 0.456599 O\n0.226672 0.789074 0.246111 O\n0.793446 0.034429 0.140330 O\n",
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"formula_full": "Li3 V2 Fe3 O10",
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{
"id": "jvasp-101376",
"created_at": "2022-09-04T14:36:33.276076Z",
"updated_at": "2022-09-04T14:36:33.276097Z",
"structure_string": "La3 P3 O12\n1.0\n7.235280 0.000000 0.000000\n-3.617640 6.265936 -0.000000\n-0.000000 -0.000000 6.497594\nLa P O\n3 3 12\ndirect\n0.500000 -0.000000 0.000000 La\n0.000000 0.500000 0.666666 La\n0.500000 0.500000 0.333333 La\n0.500000 -0.000000 0.500000 P\n0.500000 0.500000 0.833333 P\n0.000000 0.500000 0.166667 P\n0.310450 0.863590 0.645925 O\n0.689550 0.553140 0.687408 O\n0.863590 0.310450 0.020742 O\n0.446861 0.310450 0.979258 O\n0.446861 0.136410 0.354075 O\n0.553140 0.689550 0.979258 O\n0.553140 0.863590 0.354075 O\n0.136411 0.446861 0.312591 O\n0.863590 0.553140 0.312591 O\n0.689550 0.136410 0.645925 O\n0.310450 0.446861 0.687408 O\n0.136411 0.689550 0.020742 O\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.06110526566902606,
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"formula_full": "La3 P3 O12",
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"spacegroup": 180
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{
"id": "jvasp-42431",
"created_at": "2022-09-04T14:36:21.368243Z",
"updated_at": "2022-09-04T14:36:21.368268Z",
"structure_string": "Mn6 O4 F8\n1.0\n4.678277 0.010698 -0.019199\n0.010698 4.678277 -0.019199\n-0.038081 -0.038081 9.562714\nMn O F\n6 4 8\ndirect\n0.982926 0.950668 0.991990 Mn\n0.049333 0.017075 0.341344 Mn\n0.016870 0.983131 0.666667 Mn\n0.484032 0.525370 0.841947 Mn\n0.513926 0.486076 0.166667 Mn\n0.474631 0.515969 0.491386 Mn\n0.680352 0.674881 0.001870 O\n0.325120 0.319649 0.331463 O\n0.203999 0.821481 0.500569 O\n0.178520 0.796003 0.832764 O\n0.793243 0.222313 0.510156 F\n0.210976 0.789026 0.166667 F\n0.279551 0.266248 0.004250 F\n0.295192 0.322348 0.679103 F\n0.733754 0.720450 0.329083 F\n0.677654 0.704809 0.654230 F\n0.822243 0.177759 0.166667 F\n0.777689 0.206758 0.823176 F\n",
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"density_atomic": 0.08600741725175015,
"volume": 209.28427541676612,
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"formula_full": "Mn6 O4 F8",
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{
"id": "jvasp-96633",
"created_at": "2022-09-04T14:36:17.366808Z",
"updated_at": "2022-09-04T14:36:17.366837Z",
"structure_string": "Rb4 Sn4 Se10\n1.0\n6.963724 0.044060 1.838880\n1.787409 6.730570 1.838880\n-0.064009 -0.049552 12.244433\nRb Sn Se\n4 4 10\ndirect\n0.593565 0.935292 0.321956 Rb\n0.064708 0.406435 0.178044 Rb\n0.406434 0.064708 0.678044 Rb\n0.935292 0.593566 0.821956 Rb\n0.748495 0.442885 0.558051 Sn\n0.251504 0.557115 0.441948 Sn\n0.442885 0.748496 0.058052 Sn\n0.557115 0.251504 0.941948 Sn\n0.241248 0.138888 0.963010 Se\n0.181521 0.818479 0.250000 Se\n0.758752 0.861112 0.036990 Se\n0.649394 0.378923 0.381139 Se\n0.621077 0.350605 0.118861 Se\n0.350605 0.621078 0.618861 Se\n0.378922 0.649394 0.881139 Se\n0.818478 0.181522 0.750000 Se\n0.138888 0.241248 0.463010 Se\n0.861112 0.758752 0.536990 Se\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.645409147313623,
"density_atomic": 0.03134856683352976,
"volume": 574.1889284950527,
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"formula_full": "Rb4 Sn4 Se10",
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"formula_anonymous": "A2B2C5",
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{
"id": "jvasp-48458",
"created_at": "2022-09-04T14:36:21.253831Z",
"updated_at": "2022-09-04T14:36:21.253861Z",
"structure_string": "Mn6 O2 F10\n1.0\n0.000000 5.804903 -0.010893\n4.791449 0.000000 0.000000\n0.000000 -0.283571 -8.041623\nMn O F\n6 2 10\ndirect\n0.410142 0.471711 0.668240 Mn\n0.745848 0.517985 0.015828 Mn\n0.064633 0.518021 0.327104 Mn\n0.935367 0.018021 0.672896 Mn\n0.589857 0.971711 0.331759 Mn\n0.254152 0.017984 0.984171 Mn\n0.220496 0.193607 0.771777 O\n0.779504 0.693607 0.228222 O\n0.281925 0.812302 0.214473 F\n0.445917 0.702331 0.898158 F\n0.126885 0.695834 0.562128 F\n0.375412 0.292230 0.423942 F\n0.554083 0.202331 0.101841 F\n0.718075 0.312302 0.785526 F\n0.873115 0.195834 0.437871 F\n0.944728 0.795981 0.900905 F\n0.055272 0.295981 0.099094 F\n0.624587 0.792230 0.576057 F\n",
"nsites": 18,
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"density": 4.0949425473867676,
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"volume": 223.68367171007435,
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"formula_full": "Mn6 O2 F10",
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"spacegroup": 4
},
{
"id": "jvasp-42237",
"created_at": "2022-09-04T14:36:21.274603Z",
"updated_at": "2022-09-04T14:36:21.274621Z",
"structure_string": "Mn6 O7 F5\n1.0\n-4.811050 4.811050 2.946316\n-0.192839 4.653739 -3.001744\n-4.653739 0.192839 -3.001744\nMn O F\n6 7 5\ndirect\n0.839336 0.681654 0.695941 Mn\n0.682703 0.331305 0.340802 Mn\n0.317299 0.659197 0.668694 Mn\n0.160665 0.304058 0.318345 Mn\n0.500001 0.997058 0.002941 Mn\n0.000001 0.024571 0.975429 Mn\n0.000001 0.320384 0.679615 O\n0.668754 0.638460 0.040695 O\n0.331247 0.959304 0.361539 O\n0.962920 0.226924 0.220395 O\n0.330356 0.352671 0.967162 O\n0.669646 0.032837 0.647328 O\n0.037081 0.779604 0.773075 O\n0.380043 0.417359 0.420028 F\n0.296126 0.895863 0.903878 F\n0.619958 0.579971 0.582640 F\n0.703876 0.096121 0.104135 F\n0.000001 0.702650 0.297350 F\n",
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"formula_full": "Mn6 O7 F5",
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{
"id": "jvasp-85507",
"created_at": "2022-09-04T14:36:16.074506Z",
"updated_at": "2022-09-04T14:36:16.074531Z",
"structure_string": "Si4 H4 O10\n1.0\n-2.774550 8.452673 3.775737\n2.774550 -7.598499 1.165384\n2.774550 7.598499 -1.165384\nSi H O\n4 4 10\ndirect\n0.415944 -0.092756 0.687486 Si\n0.439113 0.947551 0.306198 Si\n0.939113 0.132915 -0.008439 Si\n-0.084058 0.728457 0.008701 Si\n0.627263 0.742345 0.465957 H\n0.382601 0.307404 0.567239 H\n0.882601 0.815362 0.575196 H\n0.127263 0.161307 0.384920 H\n0.525512 0.320384 0.462652 O\n0.453319 0.657129 0.542546 O\n0.608799 0.318310 0.934851 O\n0.634223 0.930992 0.057551 O\n0.469955 0.957044 0.487489 O\n0.108798 0.673948 0.790489 O\n0.969955 0.982466 0.012911 O\n0.025512 0.062858 0.705128 O\n0.134223 0.576672 0.203231 O\n-0.046680 -0.089226 0.296190 O\n",
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"volume": 213.8653309912611,
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{
"id": "jvasp-11425",
"created_at": "2022-09-04T14:36:33.317127Z",
"updated_at": "2022-09-04T14:36:33.317153Z",
"structure_string": "Ba2 Pr4 Mn2 S10\n1.0\n7.114245 0.000000 -3.529943\n-1.751486 6.895272 -3.529943\n-0.034297 -0.044099 8.864870\nBa Pr Mn S\n2 4 2 10\ndirect\n0.249999 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.339099 0.160900 0.000000 Pr\n0.160900 0.660900 -0.000000 Pr\n0.660899 0.839099 -0.000000 Pr\n0.839099 0.339100 0.000000 Pr\n0.249999 0.750000 0.500000 Mn\n0.749999 0.250000 0.500000 Mn\n0.499999 0.500000 -0.000000 S\n0.483742 0.983743 0.269947 S\n0.983742 0.786203 0.269947 S\n0.286203 0.483743 0.269947 S\n0.016257 0.213796 0.730052 S\n0.713795 0.516257 0.730052 S\n0.516256 0.016257 0.730052 S\n0.213796 0.713796 0.730052 S\n0.786203 0.286203 0.269947 S\n0.000000 0.000000 0.000000 S\n",
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"spacegroup": 140
},
{
"id": "jvasp-98198",
"created_at": "2022-09-04T14:36:17.190018Z",
"updated_at": "2022-09-04T14:36:17.190051Z",
"structure_string": "Cd9 Au9\n1.0\n8.268347 0.000001 -0.000000\n-4.134175 7.160598 -0.000000\n0.000000 0.000000 5.903079\nCd Au\n9 9\ndirect\n0.333358 0.314415 0.213086 Cd\n0.333334 0.666667 0.646198 Cd\n0.666667 0.333333 0.500359 Cd\n0.333339 0.980062 0.914413 Cd\n0.000000 0.000000 0.500364 Cd\n0.646724 0.666662 0.914413 Cd\n0.685585 0.018942 0.213086 Cd\n0.981059 0.666643 0.213086 Cd\n0.019939 0.353276 0.914413 Cd\n0.333334 0.666667 0.153716 Au\n0.333305 0.308503 0.712811 Au\n0.975199 0.666695 0.712811 Au\n0.691497 0.024802 0.712811 Au\n0.644769 0.666684 0.416104 Au\n0.021915 0.355231 0.416104 Au\n0.333317 0.978085 0.416104 Au\n0.666667 0.333333 0.994043 Au\n0.000000 0.000000 0.994084 Au\n",
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"volume": 349.4995436796319,
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"formula_full": "Cd9 Au9",
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"spacegroup": 157
},
{
"id": "jvasp-48347",
"created_at": "2022-09-04T14:36:33.575271Z",
"updated_at": "2022-09-04T14:36:33.575290Z",
"structure_string": "V6 O10 F2\n1.0\n0.000000 6.502393 0.002005\n2.897511 0.000000 0.000000\n0.000000 -3.241542 -9.815205\nV O F\n6 10 2\ndirect\n0.994826 0.000000 0.982309 V\n0.808778 0.500000 0.656856 V\n0.504572 0.500000 0.005250 V\n0.349570 0.000000 0.676323 V\n0.668284 0.000000 0.330184 V\n0.177487 0.500000 0.353058 V\n0.970356 0.000000 0.331884 O\n0.628291 0.000000 0.664533 O\n0.601037 0.500000 0.200414 O\n0.263099 0.500000 0.538865 O\n0.736011 0.500000 0.466171 O\n0.704733 0.000000 -0.000872 O\n0.366353 0.000000 0.335736 O\n0.298470 0.000000 0.001418 O\n0.931997 0.500000 0.857867 O\n0.396876 0.500000 0.802971 O\n0.031687 0.000000 0.665030 F\n0.067571 0.500000 0.132003 F\n",
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"volume": 184.9070433037258,
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"formula_full": "V6 O10 F2",
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},
{
"id": "jvasp-85934",
"created_at": "2022-09-04T14:36:21.892093Z",
"updated_at": "2022-09-04T14:36:21.892114Z",
"structure_string": "Li2 U2 As2 O12\n1.0\n5.021007 -0.003429 -0.651124\n-1.397828 5.203560 0.009631\n0.015470 0.078432 10.107198\nLi U As O\n2 2 2 12\ndirect\n0.953809 0.561533 0.226626 Li\n0.046191 0.438467 0.773374 Li\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.411857 0.015847 0.741312 As\n0.588143 0.984153 0.258688 As\n0.183374 0.824821 0.836995 O\n0.538202 0.172897 0.382077 O\n0.273730 0.858074 0.164093 O\n0.461798 0.827103 0.617923 O\n0.280486 0.256338 0.669688 O\n0.726270 0.141925 0.835908 O\n0.719514 0.743662 0.330312 O\n0.823721 0.502572 0.606806 O\n0.235932 0.310587 0.972481 O\n0.176279 0.497427 0.393194 O\n0.816626 0.175178 0.163005 O\n0.764068 0.689412 0.027520 O\n",
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"elements": [
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],
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"density_atomic": 0.0681447908318863,
"volume": 264.1434478008177,
"volume_molar": 8.837272352712425,
"formula_full": "Li2 U2 As2 O12",
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"spacegroup": 2
}
]
}