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{
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"structure_string": "Dy2 As2 O8\n1.0\n5.697311 0.012332 -1.699898\n-3.160873 4.740083 -1.699898\n-0.006581 -0.012332 5.945499\nDy As O\n2 2 8\ndirect\n0.375000 0.625000 0.750000 Dy\n0.625000 0.375000 0.250000 Dy\n0.875000 0.125000 0.750000 As\n0.125000 0.874999 0.250000 As\n0.301864 0.234260 0.432397 O\n0.869467 0.301863 0.567603 O\n0.234261 0.301864 0.932397 O\n0.301864 0.869466 0.067603 O\n0.130533 0.698136 0.432396 O\n0.698136 0.765739 0.567603 O\n0.698136 0.130533 0.932397 O\n0.765739 0.698135 0.067602 O\n",
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{
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"structure_string": "Mn2 Zn2 F8\n1.0\n5.156544 0.001820 0.133369\n-0.001931 5.335490 -0.037132\n-2.308860 -2.626392 5.140508\nMn Zn F\n2 2 8\ndirect\n0.508057 0.975662 0.979154 Mn\n0.007627 0.502520 -0.021067 Mn\n0.737445 0.703241 0.490040 Zn\n0.237308 0.286743 0.490140 Zn\n0.133656 0.674184 0.731218 F\n0.305828 0.958030 0.225217 F\n0.821877 0.295574 0.291480 F\n0.321851 0.497161 0.292038 F\n0.737452 0.068980 0.778578 F\n0.237525 0.209104 0.778919 F\n0.633629 0.556136 0.731010 F\n0.805771 0.768066 0.225071 F\n",
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{
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"structure_string": "Dy2 V2 O8\n1.0\n5.732108 0.000204 -1.674891\n-3.220998 4.741544 -1.674891\n-0.000108 -0.000204 5.971793\nDy V O\n2 2 8\ndirect\n0.875000 0.124999 0.749999 Dy\n0.124999 0.874999 0.250000 Dy\n0.624999 0.374998 0.249999 V\n0.375000 0.625000 0.750000 V\n0.799895 0.735077 0.435183 O\n0.799894 0.364713 0.064816 O\n0.264923 0.200104 0.064818 O\n0.200105 0.635287 0.935182 O\n0.200104 0.264923 0.564818 O\n0.635287 0.200104 0.435182 O\n0.735077 0.799894 0.935181 O\n0.364711 0.799894 0.564816 O\n",
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{
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{
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"structure_string": "Ca2 Cr2 F8\n1.0\n-5.461996 0.001524 -0.000870\n-0.001603 -5.461992 -0.003195\n2.730863 2.726823 5.311070\nCa Cr F\n2 2 8\ndirect\n0.250822 0.250131 0.500857 Ca\n0.750819 0.750137 0.500865 Ca\n0.500850 0.000149 0.000884 Cr\n0.000788 0.500137 0.000834 Cr\n0.448165 0.313402 0.261441 F\n0.187597 0.052762 0.740270 F\n0.553541 0.686880 0.740351 F\n0.053450 0.552757 0.740231 F\n0.814091 0.947521 0.261493 F\n0.314040 0.813374 0.261394 F\n0.948117 0.447459 0.261406 F\n0.687579 0.186863 0.740282 F\n",
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{
"id": "jvasp-9546",
"created_at": "2022-09-04T14:37:28.639999Z",
"updated_at": "2022-09-04T14:37:28.640033Z",
"structure_string": "Mg2 V2 F8\n1.0\n5.061682 -0.015570 -0.001811\n-0.110661 5.471297 0.010203\n-1.794664 -1.946089 5.073571\nMg V F\n2 2 8\ndirect\n0.742302 0.675957 0.483088 Mg\n0.250396 0.323000 0.511920 Mg\n0.496348 0.999484 0.997503 V\n0.996350 0.499488 0.997505 V\n0.150021 0.668072 0.745769 F\n0.288887 0.019015 0.251181 F\n0.842678 0.330894 0.249242 F\n0.338164 0.547629 0.315509 F\n0.703818 0.979944 0.743829 F\n0.217819 0.215338 0.801068 F\n0.654531 0.451335 0.679497 F\n0.774880 0.783634 0.193946 F\n",
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{
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"created_at": "2022-09-04T14:37:18.387668Z",
"updated_at": "2022-09-04T14:37:18.387698Z",
"structure_string": "Na2 S2 O8\n1.0\n4.789547 0.010722 -0.000714\n-0.735744 5.540584 0.008610\n-1.382940 -1.403963 5.779927\nNa S O\n2 2 8\ndirect\n0.033263 0.313276 0.208903 Na\n0.966739 0.686724 0.791098 Na\n0.610983 0.777589 0.244603 S\n0.389018 0.222411 0.755398 S\n0.771435 0.894937 0.107239 O\n0.228566 0.105063 0.892762 O\n0.579581 0.037754 0.414991 O\n0.228558 0.359814 0.607502 O\n0.420421 0.962246 0.585010 O\n0.316396 0.649424 0.124503 O\n0.771444 0.640186 0.392499 O\n0.683606 0.350576 0.875498 O\n",
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{
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"created_at": "2022-09-04T14:37:33.275848Z",
"updated_at": "2022-09-04T14:37:33.275873Z",
"structure_string": "Nd2 Bi2 O8\n1.0\n-3.006355 2.824321 5.735854\n3.006355 -2.824321 5.735854\n2.701638 2.555279 -5.735854\nNd Bi O\n2 2 8\ndirect\n0.385292 0.135292 0.250000 Nd\n0.614708 0.864708 0.750001 Nd\n0.850568 0.600567 0.250000 Bi\n0.149432 0.399433 0.750001 Bi\n0.716943 0.548374 0.829331 O\n0.780956 0.112386 0.329330 O\n0.463165 0.232591 0.749414 O\n0.016823 0.286249 0.249414 O\n0.983177 0.713751 0.750586 O\n0.536835 0.767409 0.250586 O\n0.219044 0.887614 0.670670 O\n0.283056 0.451626 0.170670 O\n",
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{
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"created_at": "2022-09-04T14:36:20.530974Z",
"updated_at": "2022-09-04T14:36:20.531011Z",
"structure_string": "Ba4 Fe4 Si16 O40\n1.0\n7.587738 0.000000 0.000000\n-0.000000 7.587738 -0.000000\n0.000000 0.000000 16.266417\nBa Fe Si O\n4 4 16 40\ndirect\n0.250000 0.750000 0.000000 Ba\n0.250000 0.750000 0.500000 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.250000 0.500000 Ba\n0.250000 0.250000 0.089352 Fe\n0.750000 0.750000 0.410648 Fe\n0.750000 0.750000 0.910649 Fe\n0.250000 0.250000 0.589352 Fe\n0.935301 0.517375 0.653904 Si\n0.564699 0.982626 0.653904 Si\n0.017375 0.435301 0.846096 Si\n0.517375 0.564699 0.653904 Si\n0.982626 0.935301 0.653904 Si\n0.435301 0.482626 0.846096 Si\n0.064699 0.017375 0.846096 Si\n0.482626 0.064699 0.846096 Si\n0.435301 0.017375 0.346096 Si\n0.982626 0.564699 0.153904 Si\n0.482626 0.435301 0.346096 Si\n0.017375 0.064699 0.346096 Si\n0.935301 0.982626 0.153904 Si\n0.564699 0.517375 0.153904 Si\n0.517375 0.935301 0.153904 Si\n0.064699 0.482626 0.346096 Si\n0.501706 0.721428 0.136074 O\n0.998295 0.778572 0.136074 O\n0.221428 0.001706 0.363926 O\n0.721428 0.998295 0.136074 O\n0.778572 0.501706 0.136074 O\n0.498295 0.221428 0.363926 O\n0.278572 0.498295 0.363926 O\n0.998295 0.721428 0.636074 O\n0.026750 0.386110 0.589304 O\n0.471793 0.528208 0.750000 O\n0.473250 0.113890 0.589304 O\n0.886110 0.526750 0.910696 O\n0.386110 0.473250 0.589304 O\n0.113890 0.026750 0.589304 O\n0.973250 0.886110 0.910696 O\n0.526750 0.613890 0.910696 O\n0.613890 0.973250 0.910696 O\n0.973250 0.613890 0.410696 O\n0.526750 0.886110 0.410696 O\n0.113890 0.473250 0.089304 O\n0.613890 0.526750 0.410696 O\n0.886110 0.973250 0.410696 O\n0.026750 0.113890 0.089304 O\n0.028207 0.971793 0.750000 O\n0.473250 0.386110 0.089304 O\n0.386110 0.026750 0.089304 O\n0.501706 0.778572 0.636074 O\n0.221428 0.498295 0.863926 O\n0.721428 0.501706 0.636074 O\n0.778572 0.998295 0.636074 O\n0.001706 0.221428 0.863926 O\n0.498295 0.278572 0.863926 O\n0.278572 0.001706 0.863926 O\n0.471793 0.971793 0.250000 O\n0.528208 0.471793 0.250000 O\n0.971793 0.028207 0.250000 O\n0.028207 0.528208 0.250000 O\n0.528208 0.028207 0.750000 O\n0.001706 0.278572 0.363926 O\n0.971793 0.471793 0.750000 O\n",
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"created_at": "2022-09-04T14:35:49.525453Z",
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"structure_string": "Ba2 Fe2 Si8 O20\n1.0\n7.649498 -0.000013 -0.000022\n-0.000013 7.649516 -0.000014\n-0.000022 -0.000014 7.974351\nBa Fe Si O\n2 2 8 20\ndirect\n0.250000 0.750001 0.000001 Ba\n0.750000 0.250000 0.000000 Ba\n0.750000 0.750001 0.829142 Fe\n0.250001 0.250000 0.170859 Fe\n0.541245 0.958756 0.304057 Si\n0.458755 0.041245 0.695943 Si\n0.041244 0.458757 0.695945 Si\n0.041244 0.041244 0.695944 Si\n0.958757 0.958757 0.304056 Si\n0.458756 0.458757 0.695944 Si\n0.541245 0.541244 0.304057 Si\n0.958757 0.541244 0.304056 Si\n0.998710 0.750001 0.269702 O\n0.932391 0.932393 0.831563 O\n0.000001 0.000001 0.500000 O\n0.567611 0.567611 0.831562 O\n0.498712 0.250001 0.730301 O\n0.500000 0.000001 0.500000 O\n0.250001 0.498713 0.730300 O\n0.432391 0.432390 0.168437 O\n0.750000 0.501288 0.269701 O\n0.001291 0.250001 0.730300 O\n0.432391 0.067609 0.168438 O\n0.567610 0.932392 0.831562 O\n0.067610 0.432391 0.168438 O\n0.501289 0.750000 0.269700 O\n0.000000 0.500001 0.500001 O\n0.932391 0.567610 0.831563 O\n0.750001 0.998712 0.269701 O\n0.067610 0.067608 0.168436 O\n0.250000 0.001290 0.730300 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:43.588422Z",
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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.496240 -0.200018 -1.138609\n-2.550008 6.994079 -1.400807\n-0.263689 0.476400 9.790473\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.196207 0.312812 0.902877 Al\n0.406441 0.728737 0.533225 H\n0.794590 0.499479 0.443904 H\n0.448214 0.403007 0.494956 H\n0.721191 0.653748 0.732193 H\n0.084099 0.729585 0.687969 H\n0.573598 0.192320 0.263573 H\n0.795984 0.054451 0.226325 H\n0.351664 0.626502 0.351268 H\n0.922437 0.178277 0.491910 H\n-0.005698 0.921982 0.570000 H\n0.917271 0.835181 0.383158 H\n0.395950 0.830372 0.976419 H\n0.980363 0.737384 0.960546 H\n0.296935 0.752510 0.199095 H\n0.085117 -0.093308 0.206633 H\n0.521674 0.050854 0.479556 H\n0.209304 0.861777 0.012128 C\n0.288080 0.889050 0.177600 C\n0.804627 0.873129 0.462056 C\n0.710434 0.046368 0.432107 C\n0.602381 0.054493 0.270907 C\n0.655168 0.534957 0.510365 C\n0.533247 0.690455 0.460734 C\n0.971038 0.467052 0.745686 C\n0.162403 0.027458 0.956904 C\n0.863575 0.606928 0.673360 C\n0.572502 0.520795 0.088307 Cl\n0.835723 0.381496 0.831184 O\n0.021363 0.127368 0.007777 O\n0.274492 0.088297 0.855991 O\n0.224366 0.433918 0.740947 O\n",
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"volume_molar": 5.7416960396167624,
"formula_full": "Al1 H16 C10 Cl1 O4",
"formula_reduced": "AlH16C10ClO4",
"formula_anonymous": "ABC4D10E16",
"energy_above_hull": 4.534092527109375,
"spacegroup": 1
}
]
}