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{
"id": "jvasp-48912",
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"structure_string": "Mg11 Mn2 O13\n1.0\n0.000000 -2.134193 -2.134193\n-2.133465 12.843276 -14.977470\n4.266931 -0.000000 0.000000\nMg Mn O\n11 2 13\ndirect\n0.921789 0.156419 0.078209 Mg\n0.614770 0.770456 0.385229 Mg\n0.538807 0.922386 0.461193 Mg\n0.770515 0.458966 0.229483 Mg\n0.846152 0.307692 0.153846 Mg\n0.384150 0.231699 0.615849 Mg\n0.460284 0.079431 0.539715 Mg\n0.308156 0.383687 0.691843 Mg\n0.232023 0.535954 0.767977 Mg\n0.153499 0.693000 0.846501 Mg\n0.077534 0.844929 0.922465 Mg\n0.999633 0.000730 0.000365 Mn\n0.692671 0.614654 0.307328 Mn\n0.615657 0.768682 0.884342 O\n0.458643 0.082712 0.041356 O\n0.308377 0.383246 0.191622 O\n0.383929 0.232139 0.116070 O\n0.233663 0.532673 0.266337 O\n0.151651 0.696697 0.348349 O\n0.076647 0.846703 0.423353 O\n0.769986 0.460024 0.730013 O\n0.922319 0.155361 0.577679 O\n0.846152 0.307692 0.653846 O\n0.692768 0.614461 0.807231 O\n0.999537 0.000925 0.500461 O\n0.540654 0.918688 0.959346 O\n",
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{
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"structure_string": "Li4 Mn6 F16\n1.0\n0.000000 5.771163 0.076847\n8.570735 0.000000 0.000000\n0.000000 -4.824092 -7.917797\nLi Mn F\n4 6 16\ndirect\n0.876307 0.299224 0.815960 Li\n0.123693 0.799224 0.684040 Li\n0.876306 0.200775 0.315960 Li\n0.123693 0.700775 0.184040 Li\n0.493315 0.643728 0.608060 Mn\n0.500000 0.500000 -0.000000 Mn\n0.506685 0.143728 0.891940 Mn\n0.506685 0.356272 0.391940 Mn\n0.500000 0.000000 0.500000 Mn\n0.493314 0.856272 0.108060 Mn\n0.713308 0.057804 0.141133 F\n0.754548 0.347059 0.963569 F\n0.240808 0.201783 0.397829 F\n0.245452 0.847059 0.536431 F\n0.336452 0.608843 0.756633 F\n0.759191 0.701783 0.102170 F\n0.286692 0.942195 0.858867 F\n0.245451 0.652941 0.036431 F\n0.663547 0.391157 0.243367 F\n0.754548 0.152941 0.463569 F\n0.759192 0.798217 0.602171 F\n0.286691 0.557804 0.358867 F\n0.713308 0.442196 0.641133 F\n0.336452 0.891156 0.256633 F\n0.240808 0.298217 0.897829 F\n0.663548 0.108843 0.743367 F\n",
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{
"id": "jvasp-97968",
"created_at": "2022-09-04T14:35:56.093498Z",
"updated_at": "2022-09-04T14:35:56.093518Z",
"structure_string": "La2 P6 O18\n1.0\n7.133655 0.024868 0.000000\n-1.841597 6.891892 0.000000\n-0.000000 -0.000000 7.376673\nLa P O\n2 6 18\ndirect\n0.127534 0.127534 0.250000 La\n0.872466 0.872466 0.750000 La\n0.747341 0.747341 0.250000 P\n0.252659 0.252659 0.750000 P\n0.317359 0.665950 0.203068 P\n0.682641 0.334050 0.703068 P\n0.665950 0.317359 0.296931 P\n0.334050 0.682641 0.796931 P\n0.173665 0.781169 0.794306 O\n0.826335 0.218831 0.294307 O\n0.781170 0.173665 0.705693 O\n0.218830 0.826335 0.205693 O\n0.134319 0.177994 0.917087 O\n0.253145 0.470680 0.705213 O\n0.822007 0.865681 0.082913 O\n0.621331 0.378669 0.500000 O\n0.378669 0.621331 0.000000 O\n0.477123 0.220397 0.210536 O\n0.522877 0.779603 0.710536 O\n0.220397 0.477122 0.289464 O\n0.779604 0.522878 0.789463 O\n0.529320 0.746855 0.294786 O\n0.470680 0.253146 0.794786 O\n0.746855 0.529320 0.205214 O\n0.177994 0.134319 0.582913 O\n0.865681 0.822006 0.417087 O\n",
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{
"id": "jvasp-27669",
"created_at": "2022-09-04T14:37:28.327017Z",
"updated_at": "2022-09-04T14:37:28.327044Z",
"structure_string": "Ca4 Ni6 O16\n1.0\n2.932932 -5.079986 -0.000000\n2.932932 5.079986 -0.000000\n-0.000000 0.000000 10.353581\nCa Ni O\n4 6 16\ndirect\n0.666667 0.333333 0.973443 Ca\n0.333333 0.666667 0.473443 Ca\n0.666667 0.333333 0.563850 Ca\n0.333333 0.666667 0.063850 Ca\n0.164977 0.329953 0.753423 Ni\n0.835023 0.164976 0.253423 Ni\n0.329953 0.164977 0.253423 Ni\n0.835023 0.670046 0.253423 Ni\n0.670046 0.835023 0.753423 Ni\n0.164976 0.835023 0.753423 Ni\n0.478790 0.521209 0.654821 O\n0.957582 0.478790 0.154821 O\n0.333333 0.666667 0.844576 O\n0.000000 0.000000 0.161355 O\n0.000000 0.000000 0.661355 O\n0.521209 0.478790 0.154821 O\n0.042417 0.521209 0.654821 O\n0.151572 0.848427 0.346179 O\n0.151573 0.303146 0.346179 O\n0.303146 0.151573 0.846179 O\n0.848427 0.151572 0.846179 O\n0.478790 0.957582 0.654821 O\n0.696854 0.848427 0.346179 O\n0.848427 0.696854 0.846179 O\n0.521209 0.042417 0.154821 O\n0.666667 0.333333 0.344576 O\n",
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{
"id": "jvasp-44565",
"created_at": "2022-09-04T14:37:26.987197Z",
"updated_at": "2022-09-04T14:37:26.987217Z",
"structure_string": "Na6 Si2 Sn2 B2 O14\n1.0\n0.000000 5.312196 0.025075\n6.732075 0.000000 0.000000\n0.000000 -0.213732 -9.063416\nNa Si Sn B O\n6 2 2 2 14\ndirect\n0.232558 0.750001 0.080950 Na\n0.746623 0.993223 0.248139 Na\n0.746623 0.506778 0.248139 Na\n0.253378 0.493222 0.751862 Na\n0.253378 0.006778 0.751862 Na\n0.767443 0.250000 0.919051 Na\n0.283744 0.750001 0.423884 Si\n0.716257 0.250000 0.576117 Si\n0.783571 0.750001 0.659816 Sn\n0.216430 0.250000 0.340185 Sn\n0.279573 0.250000 0.060070 B\n0.720428 0.750001 0.939931 B\n0.523512 0.750001 0.830009 O\n0.794293 0.058477 0.679888 O\n0.794293 0.441523 0.679888 O\n0.406545 0.250000 0.541440 O\n0.143225 0.750001 0.582204 O\n0.856776 0.250000 0.417797 O\n0.678574 0.750001 0.084944 O\n0.205708 0.558477 0.320113 O\n0.205708 0.941524 0.320113 O\n0.476489 0.250000 0.169992 O\n0.040414 0.250000 0.123705 O\n0.959587 0.750001 0.876296 O\n0.593456 0.750001 0.458561 O\n0.321427 0.250000 0.915057 O\n",
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{
"id": "jvasp-27666",
"created_at": "2022-09-04T14:37:27.310383Z",
"updated_at": "2022-09-04T14:37:27.310415Z",
"structure_string": "Ca4 Fe6 O16\n1.0\n2.916342 -5.051252 0.000000\n2.916342 5.051252 -0.000000\n0.000000 0.000000 10.463000\nCa Fe O\n4 6 16\ndirect\n0.333333 0.666667 0.023440 Ca\n0.666667 0.333333 0.523440 Ca\n0.333333 0.666667 0.440044 Ca\n0.666667 0.333333 0.940044 Ca\n0.327108 0.163554 0.246396 Fe\n0.163554 0.836446 0.746396 Fe\n0.163554 0.327108 0.746396 Fe\n0.672892 0.836446 0.746396 Fe\n0.836446 0.672892 0.246396 Fe\n0.836446 0.163554 0.246396 Fe\n0.520640 0.479359 0.344564 O\n0.479359 0.958718 0.844564 O\n0.666667 0.333333 0.154280 O\n0.000000 0.000000 0.840392 O\n0.000000 0.000000 0.340392 O\n0.479359 0.520640 0.844564 O\n0.520640 0.041281 0.344564 O\n0.847990 0.152009 0.654156 O\n0.304019 0.152009 0.654156 O\n0.152009 0.304019 0.154156 O\n0.152009 0.847990 0.154156 O\n0.958718 0.479359 0.344564 O\n0.847990 0.695980 0.654156 O\n0.695980 0.847990 0.154156 O\n0.041281 0.520640 0.844564 O\n0.333333 0.666667 0.654280 O\n",
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{
"id": "jvasp-46540",
"created_at": "2022-09-04T14:37:27.301382Z",
"updated_at": "2022-09-04T14:37:27.301403Z",
"structure_string": "Mg4 Mn6 O16\n1.0\n2.899860 5.694973 0.000000\n-2.899860 5.694973 0.000000\n0.000000 0.000000 8.341550\nMg Mn O\n4 6 16\ndirect\n0.143663 0.143663 0.607210 Mg\n0.356336 0.356336 0.107210 Mg\n0.643663 0.643663 0.892790 Mg\n0.856336 0.856336 0.392790 Mg\n0.870801 0.370801 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.629199 0.129199 0.750000 Mn\n0.129199 0.629199 0.750000 Mn\n0.370801 0.870801 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000380 -0.000380 0.235015 O\n0.883511 0.344982 0.025862 O\n0.655017 0.116489 0.974138 O\n0.500380 0.500380 0.735015 O\n0.725478 0.725478 0.238086 O\n0.499620 0.499620 0.264985 O\n0.774521 0.774521 0.738086 O\n0.116489 0.655017 0.974138 O\n0.274522 0.274522 0.761914 O\n0.000380 0.000380 0.764985 O\n0.344982 0.883511 0.025862 O\n0.616489 0.155017 0.525862 O\n0.383511 0.844982 0.474138 O\n0.155017 0.616489 0.525862 O\n0.225478 0.225478 0.261914 O\n0.844982 0.383511 0.474138 O\n",
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{
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"structure_string": "Al2 I6 O18\n1.0\n4.510520 -7.812450 -0.000000\n4.510520 7.812450 0.000000\n0.000000 0.000000 5.190207\nAl I O\n2 6 18\ndirect\n0.333333 0.666667 0.085612 Al\n0.666667 0.333333 0.585612 Al\n0.335340 0.312341 0.217169 I\n0.664660 0.687659 0.717170 I\n0.022997 0.335340 0.717170 I\n0.977003 0.664660 0.217169 I\n0.312341 0.977003 0.717170 I\n0.687659 0.022997 0.217169 I\n0.046476 0.216033 0.979205 O\n0.714580 0.519285 0.811021 O\n0.953524 0.783968 0.479204 O\n0.422348 0.869989 0.877038 O\n0.552359 0.422348 0.377037 O\n0.830442 0.046476 0.479204 O\n0.447641 0.577652 0.877038 O\n0.169558 0.953524 0.979205 O\n0.480715 0.195295 0.811021 O\n0.577652 0.130011 0.377037 O\n0.804705 0.285420 0.811021 O\n0.869989 0.447641 0.377037 O\n0.195295 0.714580 0.311020 O\n0.285420 0.480715 0.311020 O\n0.519285 0.804705 0.311020 O\n0.130011 0.552359 0.877038 O\n0.216033 0.169558 0.479204 O\n0.783967 0.830442 0.979205 O\n",
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{
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"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.093951 -5.358879 -0.000000\n3.093951 5.358879 0.000000\n-0.000000 0.000000 10.401111\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.131561 Sr\n0.666667 0.333333 0.648619 Sr\n0.333333 0.666667 0.643656 Er\n0.666667 0.333333 0.347268 Er\n0.161983 0.838017 0.436034 Al\n0.161983 0.323966 0.436034 Al\n0.676034 0.838017 0.436034 Al\n0.830469 0.169531 0.932938 Si\n0.830469 0.660939 0.932938 Si\n0.000000 0.000000 0.212034 Si\n0.000000 0.000000 0.706094 Si\n0.339061 0.169531 0.932938 Si\n0.491070 0.982140 0.495580 N\n0.853486 0.146514 0.775833 N\n0.017859 0.508930 0.495580 N\n0.853486 0.706973 0.775833 N\n0.700060 0.850029 0.261322 N\n0.149970 0.850029 0.261322 N\n0.293027 0.146514 0.775833 N\n0.149971 0.299940 0.261322 N\n0.000000 0.000000 0.014925 N\n0.000000 0.000000 0.531616 N\n0.491070 0.508930 0.495580 N\n0.525714 0.051429 0.981694 O\n0.948571 0.474286 0.981694 O\n0.525714 0.474286 0.981694 O\n",
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"structure_string": "Li2 V4 Si4 O16\n1.0\n0.000000 5.680002 -0.000015\n5.729154 0.000000 0.000000\n0.000000 -0.000022 -7.937244\nLi V Si O\n2 4 4 16\ndirect\n0.685738 0.500000 0.249998 Li\n0.314262 0.500000 0.750000 Li\n0.000000 0.273491 0.000000 V\n0.000000 0.726507 0.500000 V\n0.721385 0.000000 0.249999 V\n0.278615 0.000000 0.749999 V\n0.238859 0.755702 0.121136 Si\n0.238859 0.244296 0.378865 Si\n0.761141 0.244296 0.621134 Si\n0.761141 0.755702 0.878863 Si\n0.485166 0.233172 0.272271 O\n0.228843 0.008222 0.505217 O\n0.228844 0.991776 0.994783 O\n0.230174 0.513557 0.010281 O\n0.230174 0.486441 0.489720 O\n0.485165 0.766828 0.227729 O\n0.514835 0.766828 0.772270 O\n0.771157 0.008222 0.494782 O\n0.769826 0.513557 0.989718 O\n0.769826 0.486441 0.510279 O\n0.771156 0.991776 0.005216 O\n0.003780 0.237382 0.248179 O\n0.996221 0.762617 0.748179 O\n0.996220 0.237382 0.751819 O\n0.514834 0.233172 0.727728 O\n0.003779 0.762617 0.251820 O\n",
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{
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"nelements": 3,
"elements": [
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],
"chemical_system": "Ca-Mo-O",
"density": 4.6088390652276265,
"density_atomic": 0.0727493872240019,
"volume": 357.39132647184596,
"volume_molar": 8.277926440063734,
"formula_full": "Ca4 Mo6 O16",
"formula_reduced": "Ca2Mo3O8",
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"spacegroup": 186
},
{
"id": "jvasp-21468",
"created_at": "2022-09-04T14:37:34.123352Z",
"updated_at": "2022-09-04T14:37:34.123366Z",
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],
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"formula_anonymous": "AB3C9",
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"spacegroup": 20
}
]
}