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{
"id": "jvasp-97442",
"created_at": "2022-09-04T14:35:57.457844Z",
"updated_at": "2022-09-04T14:35:57.457867Z",
"structure_string": "K4 Nd2 P10 O30\n1.0\n7.139993 0.062743 -0.048993\n-2.229532 6.783261 -0.048993\n0.001858 0.002590 13.275479\nK Nd P O\n4 2 10 30\ndirect\n0.446302 0.196282 0.944767 K\n0.297986 0.687701 0.747480 K\n0.196282 0.446302 0.444767 K\n0.687701 0.297986 0.247480 K\n0.903354 0.097216 0.748170 Nd\n0.097217 0.903354 0.248170 Nd\n0.995130 0.385684 0.993686 P\n0.040289 0.814605 0.968223 P\n0.558598 0.806852 0.156787 P\n0.806852 0.558598 0.656787 P\n0.237455 0.435501 0.175752 P\n0.814604 0.040288 0.468223 P\n0.435502 0.237454 0.675752 P\n0.610705 0.756608 0.938965 P\n0.385684 0.995130 0.493686 P\n0.756608 0.610704 0.438965 P\n0.476576 0.562259 0.907548 O\n0.560218 0.117334 0.713574 O\n0.914874 0.440918 0.712576 O\n0.131968 0.923975 0.062131 O\n0.092436 0.612161 0.960442 O\n0.361859 0.177058 0.562355 O\n0.729501 0.808321 0.483233 O\n0.530377 0.843289 0.038556 O\n0.612161 0.092436 0.460442 O\n0.923975 0.131967 0.562131 O\n0.921493 0.650835 0.364512 O\n0.843289 0.530377 0.538556 O\n-0.004708 0.265875 0.901322 O\n0.562260 0.476575 0.407548 O\n0.349640 0.811887 0.553267 O\n0.465616 0.569354 0.165311 O\n0.440918 0.914874 0.212576 O\n0.650836 0.921493 0.864512 O\n0.245675 0.258418 0.233480 O\n0.852066 0.770877 0.684292 O\n0.811887 0.349639 0.053267 O\n0.117334 0.560218 0.213574 O\n0.808321 0.729500 0.983233 O\n0.177058 0.361859 0.062355 O\n0.569354 0.465616 0.665311 O\n0.092394 0.913782 0.868378 O\n0.913781 0.092393 0.368378 O\n0.770878 0.852066 0.184292 O\n0.265875 -0.004708 0.401322 O\n0.258419 0.245675 0.733480 O\n",
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"formula_full": "K4 Nd2 P10 O30",
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{
"id": "jvasp-29399",
"created_at": "2022-09-04T14:38:01.937246Z",
"updated_at": "2022-09-04T14:38:01.937268Z",
"structure_string": "Co2 As8 F36\n1.0\n7.209138 -0.087420 0.000000\n-0.314063 7.233941 0.000000\n0.000000 0.000000 12.368722\nCo As F\n2 8 36\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 As\n0.475848 0.560077 0.209510 As\n0.000000 0.500000 0.000000 As\n0.024153 0.939923 0.709510 As\n0.975848 0.060077 0.290490 As\n0.524153 0.439923 0.790490 As\n0.500000 -0.000000 0.500000 As\n0.500000 -0.000000 0.000000 As\n0.362363 0.757935 0.246873 F\n0.425724 0.449804 0.344040 F\n0.728638 0.052771 0.544234 F\n0.568796 0.781680 0.045041 F\n0.762256 0.435789 0.458465 F\n0.228638 0.552771 0.955766 F\n0.694945 0.647123 0.252794 F\n0.934235 0.731931 0.961859 F\n0.637638 0.242065 0.753127 F\n0.074276 0.050196 0.844040 F\n0.068795 0.281680 0.454959 F\n0.065765 0.268069 0.038141 F\n0.565766 0.768069 0.461859 F\n0.137638 0.742064 0.746873 F\n0.045774 0.593918 0.372425 F\n0.435633 0.922466 0.629353 F\n0.237745 0.564211 0.541534 F\n0.064368 0.577534 0.129353 F\n0.862363 0.257935 0.253127 F\n0.737745 0.064211 0.958465 F\n0.574276 0.550196 0.655960 F\n0.194944 0.147123 0.247206 F\n0.262256 0.935789 0.041534 F\n0.434235 0.231931 0.538141 F\n0.305056 0.352877 0.747206 F\n0.431205 0.218320 0.954959 F\n0.954227 0.406082 0.627575 F\n0.271362 0.947228 0.455766 F\n0.771362 0.447228 0.044234 F\n0.564368 0.077534 0.370647 F\n0.931205 0.718320 0.545040 F\n0.545774 0.093918 0.127575 F\n0.454227 0.906082 0.872425 F\n0.925725 0.949804 0.155960 F\n0.935633 0.422466 0.870647 F\n0.805057 0.852877 0.752794 F\n",
"nsites": 46,
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"elements": [
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"volume": 644.6951882798567,
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"formula_full": "Co2 As8 F36",
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{
"id": "jvasp-98090",
"created_at": "2022-09-04T14:35:45.029467Z",
"updated_at": "2022-09-04T14:35:45.029491Z",
"structure_string": "K8 Mn4 P8 O28\n1.0\n5.510790 0.000000 0.000000\n0.000000 9.296747 -2.355718\n0.000000 0.016487 12.576410\nK Mn P O\n8 4 8 28\ndirect\n0.739058 0.371039 0.854266 K\n0.760942 0.871039 0.354266 K\n0.279196 0.358335 0.320522 K\n0.260942 0.628961 0.145734 K\n0.720804 0.641665 0.679478 K\n0.239058 0.128961 0.645734 K\n0.220804 0.858336 0.820522 K\n0.779196 0.141665 0.179478 K\n0.759990 0.747942 0.981749 Mn\n0.259990 0.752059 0.518251 Mn\n0.740010 0.247941 0.481749 Mn\n0.240010 0.252059 0.018251 Mn\n0.254478 0.033776 0.362843 P\n0.282324 0.943629 0.119522 P\n0.717676 0.056372 0.880477 P\n0.217676 0.443629 0.619523 P\n0.782324 0.556372 0.380477 P\n0.754478 0.466224 0.137157 P\n0.745522 0.966225 0.637157 P\n0.245522 0.533776 0.862843 P\n0.694459 0.575666 0.258593 O\n0.194459 0.924335 0.241407 O\n0.736209 0.070575 0.563136 O\n0.462424 0.635826 0.883036 O\n0.236209 0.429426 0.936864 O\n0.263791 0.929426 0.436864 O\n0.305541 0.424335 0.741407 O\n0.401644 0.351207 0.543347 O\n0.540351 0.880897 0.107304 O\n0.598356 0.648794 0.456652 O\n0.459648 0.119104 0.892696 O\n0.003229 0.607334 0.852865 O\n0.772288 0.395469 0.374192 O\n0.959648 0.380897 0.607304 O\n0.227712 0.604531 0.625808 O\n0.098356 0.851207 0.043347 O\n0.805541 0.075666 0.758593 O\n-0.003229 0.392667 0.147135 O\n0.727712 0.895470 0.874192 O\n0.763791 0.570575 0.063136 O\n0.272288 0.104531 0.125808 O\n0.040351 0.619104 0.392696 O\n0.537576 0.364174 0.116964 O\n0.037576 0.135826 0.383036 O\n0.503229 0.892667 0.647135 O\n0.962424 0.864175 0.616964 O\n0.496771 0.107333 0.352865 O\n0.901644 0.148794 0.956653 O\n",
"nsites": 48,
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"elements": [
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"volume_molar": 8.086404602856916,
"formula_full": "K8 Mn4 P8 O28",
"formula_reduced": "K2MnP2O7",
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},
{
"id": "jvasp-26950",
"created_at": "2022-09-04T14:37:58.620100Z",
"updated_at": "2022-09-04T14:37:58.620121Z",
"structure_string": "Ho8 Ti12 Si16\n1.0\n7.054518 0.000000 0.000000\n0.000000 7.054518 -0.000000\n-0.000000 -0.000000 12.948117\nHo Ti Si\n8 12 16\ndirect\n0.340364 0.001655 0.466950 Ho\n0.498345 0.840364 0.716950 Ho\n0.501655 0.159636 0.216950 Ho\n0.840364 0.498345 0.283050 Ho\n0.159636 0.501655 0.783050 Ho\n0.659637 0.998346 0.966950 Ho\n0.001655 0.340364 0.533050 Ho\n0.998346 0.659637 0.033050 Ho\n0.992671 0.847061 0.624102 Ti\n0.007329 0.152940 0.124102 Ti\n0.347061 0.507329 0.374102 Ti\n0.652940 0.492671 0.874102 Ti\n0.507329 0.347061 0.625898 Ti\n0.847061 0.992671 0.375898 Ti\n0.152940 0.007329 0.875898 Ti\n0.672230 0.672230 0.500000 Ti\n0.827770 0.172230 0.750000 Ti\n0.172230 0.827770 0.250000 Ti\n0.327770 0.327770 0.000000 Ti\n0.492671 0.652940 0.125898 Ti\n0.708878 0.045173 0.564927 Si\n0.208878 0.454827 0.185073 Si\n0.791123 0.545174 0.685073 Si\n0.454827 0.208878 0.814927 Si\n0.545174 0.791123 0.314927 Si\n0.291122 0.954827 0.064927 Si\n0.869599 0.797491 0.816927 Si\n0.297491 0.630401 0.566927 Si\n0.797491 0.869599 0.183073 Si\n0.702509 0.369599 0.066927 Si\n0.630401 0.297491 0.433074 Si\n0.369599 0.702509 0.933074 Si\n0.202509 0.130401 0.683074 Si\n0.954827 0.291122 0.935073 Si\n0.130401 0.202509 0.316927 Si\n0.045173 0.708878 0.435073 Si\n",
"nsites": 36,
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"elements": [
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"volume": 644.3788937494039,
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},
{
"id": "jvasp-119448",
"created_at": "2022-09-04T14:38:33.500647Z",
"updated_at": "2022-09-04T14:38:33.500674Z",
"structure_string": "Y16 Mg4 Ir4\n1.0\n8.393514 0.000000 4.845997\n2.797838 7.913481 4.845997\n-0.000000 -0.000000 9.691995\nY Mg Ir\n16 4 4\ndirect\n0.596648 0.596648 0.596648 Y\n0.186636 0.186636 0.813364 Y\n0.813364 0.813364 0.186636 Y\n0.186636 0.813364 0.186636 Y\n0.813364 0.186636 0.813364 Y\n0.186636 0.813364 0.813364 Y\n0.061549 0.061549 0.438451 Y\n0.438451 0.438451 0.061549 Y\n0.813364 0.186636 0.186636 Y\n0.438451 0.061549 0.438451 Y\n0.438451 0.061549 0.061549 Y\n0.061549 0.438451 0.438451 Y\n0.210055 0.596648 0.596648 Y\n0.596648 0.210055 0.596648 Y\n0.596648 0.596648 0.210056 Y\n0.061549 0.438451 0.061549 Y\n0.829676 0.829676 0.829676 Mg\n0.829676 0.829676 0.510974 Mg\n0.829676 0.510974 0.829676 Mg\n0.510974 0.829676 0.829676 Mg\n0.391054 0.826837 0.391054 Ir\n0.391054 0.391054 0.391054 Ir\n0.391054 0.391054 0.826837 Ir\n0.826837 0.391054 0.391055 Ir\n",
"nsites": 24,
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"elements": [
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],
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"density": 5.903246725066371,
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"volume": 643.7608541356041,
"volume_molar": 16.15341033076015,
"formula_full": "Y16 Mg4 Ir4",
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"spacegroup": 216
},
{
"id": "jvasp-12900",
"created_at": "2022-09-04T14:38:16.002144Z",
"updated_at": "2022-09-04T14:38:16.002159Z",
"structure_string": "Tl4 I12\n1.0\n6.453718 -0.000000 0.000000\n0.000000 9.518470 0.000000\n0.000000 0.000000 10.479282\nTl I\n4 12\ndirect\n0.250000 0.022731 0.332781 Tl\n0.750000 0.977269 0.667219 Tl\n0.750000 0.522731 0.167219 Tl\n0.250000 0.477269 0.832781 Tl\n0.250000 0.337813 0.148994 I\n0.750000 0.662187 0.851006 I\n0.750000 0.837813 0.351006 I\n0.250000 0.162187 0.648994 I\n0.250000 0.539874 0.375899 I\n0.750000 0.460126 0.624101 I\n0.750000 0.039874 0.124101 I\n0.250000 0.960126 0.875899 I\n0.250000 0.737472 0.585934 I\n0.750000 0.262528 0.414066 I\n0.750000 0.237472 0.914065 I\n0.250000 0.762528 0.085934 I\n",
"nsites": 16,
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{
"id": "jvasp-29883",
"created_at": "2022-09-04T14:37:29.958547Z",
"updated_at": "2022-09-04T14:37:29.958557Z",
"structure_string": "Pb8 Se8 O24\n1.0\n8.104069 0.000000 0.000000\n0.000000 8.611040 -2.002493\n0.000000 -0.006240 9.222547\nPb Se O\n8 8 24\ndirect\n0.174912 0.728672 0.604315 Pb\n0.166256 0.173030 0.007371 Pb\n0.666256 0.326970 0.992629 Pb\n0.833744 0.826970 0.992629 Pb\n0.674912 0.771328 0.395686 Pb\n0.325088 0.228672 0.604314 Pb\n0.333744 0.673030 0.007372 Pb\n0.825088 0.271328 0.395686 Pb\n0.603595 0.551108 0.678174 Se\n0.505004 0.053645 0.203419 Se\n0.896405 0.051108 0.678174 Se\n0.396405 0.448892 0.321827 Se\n0.005004 0.446355 0.796582 Se\n0.494996 0.946355 0.796582 Se\n0.103595 0.948892 0.321827 Se\n0.994996 0.553645 0.203419 Se\n0.842707 0.859788 0.659668 O\n0.550295 0.104274 0.389442 O\n0.680564 0.124222 0.131458 O\n0.180564 0.375778 0.868543 O\n0.319436 0.875778 0.868543 O\n0.881657 0.123842 0.870539 O\n0.449098 0.144787 0.842238 O\n0.390833 0.533786 0.659750 O\n0.550902 0.855213 0.157763 O\n0.342707 0.640212 0.340333 O\n0.949098 0.355213 0.157762 O\n0.109167 0.033786 0.659750 O\n0.118343 0.876158 0.129462 O\n0.949705 0.604274 0.389442 O\n0.618343 0.623842 0.870539 O\n0.890833 0.966214 0.340251 O\n0.050902 0.644787 0.842238 O\n0.050295 0.395726 0.610559 O\n0.157293 0.140212 0.340332 O\n0.449705 0.895726 0.610559 O\n0.819436 0.624222 0.131458 O\n0.657293 0.359788 0.659668 O\n0.609167 0.466214 0.340251 O\n0.381657 0.376158 0.129461 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.898424767089761,
"density_atomic": 0.062161103609070845,
"volume": 643.4892187815502,
"volume_molar": 9.687956632612329,
"formula_full": "Pb8 Se8 O24",
"formula_reduced": "PbSeO3",
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"spacegroup": 14
},
{
"id": "jvasp-76235",
"created_at": "2022-09-04T14:37:05.328896Z",
"updated_at": "2022-09-04T14:37:05.328929Z",
"structure_string": "Tb16 Mg4 Ir4\n1.0\n8.390647 0.000000 4.844342\n2.796883 7.910778 4.844342\n-0.000000 0.000000 9.688685\nTb Mg Ir\n16 4 4\ndirect\n0.811952 0.811952 0.188048 Tb\n0.040562 0.653146 0.653146 Tb\n0.653146 0.040562 0.653146 Tb\n0.188048 0.811952 0.188048 Tb\n0.436438 0.436438 0.063562 Tb\n0.436438 0.063562 0.436438 Tb\n0.063562 0.436438 0.436438 Tb\n0.188048 0.811952 0.811951 Tb\n0.063562 0.063562 0.436438 Tb\n0.811952 0.188048 0.188048 Tb\n0.063562 0.436438 0.063562 Tb\n0.653146 0.653146 0.653146 Tb\n0.653146 0.653146 0.040562 Tb\n0.436438 0.063562 0.063562 Tb\n0.188048 0.188048 0.811951 Tb\n0.811952 0.188048 0.811951 Tb\n0.420209 0.739374 0.420208 Mg\n0.739374 0.420209 0.420208 Mg\n0.420209 0.420209 0.420208 Mg\n0.420209 0.420209 0.739373 Mg\n0.858576 0.858576 0.858575 Ir\n0.858576 0.424273 0.858575 Ir\n0.424273 0.858576 0.858576 Ir\n0.858576 0.858576 0.424273 Ir\n",
"nsites": 24,
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"elements": [
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],
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"density": 8.802034362882875,
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"volume": 643.1014426111298,
"volume_molar": 16.136864209847023,
"formula_full": "Tb16 Mg4 Ir4",
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"spacegroup": 216
},
{
"id": "jvasp-23195",
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