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{
"id": "jvasp-95497",
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"structure_string": "Na2 Tb2 Mn2 W2 O12\n1.0\n5.307674 0.000000 -0.022787\n0.000000 5.449575 0.000000\n0.015067 0.000000 7.687482\nTb Na Mn W O\n2 2 2 2 12\ndirect\n0.736846 0.780054 0.499155 Tb\n0.263154 0.280054 0.500845 Tb\n0.755675 0.691216 0.998177 Na\n0.244325 0.191215 0.001823 Na\n0.247927 0.722740 0.751731 Mn\n0.752073 0.222740 0.248268 Mn\n0.240510 0.723018 0.231510 W\n0.759490 0.223017 0.768489 W\n0.050411 0.429046 0.780259 O\n0.045376 0.428215 0.218976 O\n0.316561 0.738634 -0.003870 O\n0.545601 0.509659 0.694634 O\n0.683438 0.238634 0.003870 O\n0.537795 0.514795 0.305211 O\n0.949589 0.929047 0.219740 O\n0.462205 0.014794 0.694788 O\n0.841554 0.198228 0.501331 O\n0.954624 0.928215 0.781023 O\n0.454399 0.009659 0.305365 O\n0.158446 0.698228 0.498669 O\n",
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{
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{
"id": "jvasp-9550",
"created_at": "2022-09-04T14:37:07.218377Z",
"updated_at": "2022-09-04T14:37:07.218398Z",
"structure_string": "Mg4 Ti4 O10\n1.0\n0.000000 5.996049 -0.004224\n3.184573 0.000000 0.000000\n0.000000 -0.008249 -11.082633\nMg Ti O\n4 4 10\ndirect\n0.756976 0.500000 0.095712 Mg\n0.427199 0.500000 0.878160 Mg\n0.072754 0.500000 0.378153 Mg\n0.743037 0.500000 0.595723 Mg\n0.554135 0.000000 0.365673 Ti\n0.216282 0.000000 0.634107 Ti\n0.945851 0.000000 0.865679 Ti\n0.283740 0.000000 0.134114 Ti\n0.753627 0.500000 0.405103 O\n0.217049 0.000000 0.311939 O\n0.384534 0.500000 0.052278 O\n0.746340 0.500000 0.905089 O\n0.502951 0.000000 0.559618 O\n0.282921 0.000000 0.811941 O\n0.874335 0.000000 0.697425 O\n-0.002933 0.000000 0.059592 O\n0.625714 0.000000 0.197423 O\n0.115488 0.500000 0.552266 O\n",
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{
"id": "jvasp-95520",
"created_at": "2022-09-04T14:36:08.141162Z",
"updated_at": "2022-09-04T14:36:08.141181Z",
"structure_string": "Er3 P6 Pd20\n1.0\n7.504834 -0.000000 4.332918\n2.501612 7.075625 4.332918\n-0.000000 -0.000000 8.665834\nEr P Pd\n3 6 20\ndirect\n0.000000 0.000000 0.000000 Er\n0.750000 0.749999 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.736357 0.736357 0.263643 P\n0.736357 0.263642 0.263643 P\n0.263642 0.736357 0.263643 P\n0.736357 0.263642 0.736358 P\n0.263642 0.263642 0.736358 P\n0.263642 0.736357 0.736358 P\n0.000000 0.000000 0.654825 Pd\n0.000000 0.654825 0.000000 Pd\n0.383362 0.849914 0.383363 Pd\n0.616637 0.616637 0.616638 Pd\n0.383362 0.383362 0.383363 Pd\n0.654825 0.000000 0.345175 Pd\n0.150086 0.616637 0.616638 Pd\n0.000000 0.345175 0.000000 Pd\n0.345175 0.654825 0.000001 Pd\n0.616637 0.150086 0.616638 Pd\n0.616637 0.616637 0.150087 Pd\n0.849914 0.383362 0.383363 Pd\n0.383362 0.383362 0.849914 Pd\n0.345175 0.000000 0.654825 Pd\n0.654825 0.000000 0.000000 Pd\n0.000000 0.654825 0.345175 Pd\n0.654825 0.345175 0.000001 Pd\n0.000000 0.000000 0.345175 Pd\n0.000000 0.345175 0.654825 Pd\n0.345175 0.000000 0.000000 Pd\n",
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{
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"updated_at": "2022-09-04T14:36:10.503163Z",
"structure_string": "Eu8 I16\n1.0\n7.286179 0.000000 0.000000\n0.000000 8.199500 0.000000\n0.000000 0.000000 13.959246\nEu I\n8 16\ndirect\n0.171633 0.449821 0.595097 Eu\n0.328367 0.949821 0.404903 Eu\n0.828367 0.550179 0.404903 Eu\n0.171633 0.949821 0.904903 Eu\n0.671633 0.050179 0.595097 Eu\n0.671633 0.550179 0.904903 Eu\n0.328367 0.449821 0.095097 Eu\n0.828367 0.050179 0.095097 Eu\n0.018003 0.295047 0.953316 I\n0.018003 0.795047 0.546684 I\n0.704416 0.884707 0.295735 I\n0.295584 0.115293 0.704265 I\n0.481997 0.795047 0.046684 I\n0.481997 0.295047 0.453316 I\n0.981997 0.704953 0.046684 I\n0.518004 0.704953 0.546684 I\n0.204416 0.615293 0.295735 I\n0.204416 0.115293 0.204265 I\n0.295584 0.615293 0.795735 I\n0.518004 0.204953 0.953316 I\n0.981997 0.204953 0.453316 I\n0.704416 0.384707 0.204265 I\n0.795584 0.384707 0.704265 I\n0.795584 0.884707 0.795735 I\n",
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{
"id": "jvasp-95529",
"created_at": "2022-09-04T14:36:14.251345Z",
"updated_at": "2022-09-04T14:36:14.251372Z",
"structure_string": "Ba4 U4 O14\n1.0\n7.117111 0.000917 -3.959028\n-4.686061 6.658516 -0.179369\n0.007249 -0.000917 8.144147\nBa U O\n4 4 14\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 U\n0.500000 0.500001 -0.000000 U\n-0.000000 -0.000000 0.500000 U\n0.500000 -0.000000 0.500000 U\n0.636207 0.584992 0.813550 O\n0.715325 0.093736 0.809062 O\n0.159312 0.250000 0.409312 O\n0.771443 0.822657 0.186450 O\n0.363793 0.415008 0.186450 O\n0.715325 0.406265 0.121589 O\n0.284676 0.906265 0.190939 O\n0.771442 0.084992 0.448785 O\n0.228558 0.915008 0.551216 O\n0.228558 0.177343 0.813550 O\n0.636207 0.322658 0.551215 O\n0.840688 0.750001 0.590688 O\n0.363793 0.677343 0.448785 O\n0.284675 0.593736 0.878411 O\n",
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{
"id": "jvasp-95531",
"created_at": "2022-09-04T14:36:17.919131Z",
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"structure_string": "Mg4 Al8 O16\n1.0\n2.808374 0.000000 0.000000\n-0.000000 8.731150 0.000000\n0.000000 0.000000 10.010210\nMg Al O\n4 8 16\ndirect\n0.250000 0.254523 0.151916 Mg\n0.749999 0.745477 0.848084 Mg\n0.250000 0.754523 0.348084 Mg\n0.749999 0.245477 0.651916 Mg\n0.250000 0.912902 0.603475 Al\n0.250000 0.412902 0.896525 Al\n0.749999 0.587098 0.103475 Al\n0.749999 0.558787 0.616814 Al\n0.250000 0.441213 0.383186 Al\n0.749999 0.058787 0.883186 Al\n0.250000 0.941213 0.116814 Al\n0.749999 0.087098 0.396525 Al\n0.250000 0.700826 0.668817 O\n0.749999 0.299174 0.331183 O\n0.250000 0.911523 0.929585 O\n0.749999 0.879886 0.470541 O\n0.250000 0.120114 0.529459 O\n0.749999 0.379886 0.029459 O\n0.250000 0.620114 0.970541 O\n0.749999 0.463279 0.783620 O\n0.250000 0.536721 0.216380 O\n0.749999 0.963279 0.716380 O\n0.250000 0.036721 0.283620 O\n0.749999 0.588477 0.429585 O\n0.250000 0.411523 0.570415 O\n0.749999 0.088477 0.070415 O\n0.749999 0.799174 0.168817 O\n0.250000 0.200826 0.831183 O\n",
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{
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"created_at": "2022-09-04T14:36:21.613639Z",
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"structure_string": "Li1 Co1 H24 C8 N8 O12\n1.0\n8.750542 -0.000000 0.000000\n-4.375271 7.578192 0.000000\n0.000000 0.000000 7.096125\nLi Co H C N O\n1 1 24 8 8 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.643581 0.080713 0.342091 H\n0.426638 0.853276 0.865279 H\n0.529671 0.264835 0.620742 H\n0.735165 0.470329 0.620742 H\n0.470329 0.735165 0.379259 H\n0.573362 0.146724 0.134722 H\n0.264835 0.529671 0.379259 H\n0.080713 0.437131 0.657910 H\n0.146724 0.573362 0.865279 H\n0.426638 0.573362 0.865279 H\n0.643581 0.562869 0.342091 H\n0.080713 0.643582 0.657910 H\n0.853276 0.426638 0.134722 H\n0.735165 0.264835 0.620742 H\n0.919287 0.356418 0.342091 H\n0.356418 0.437131 0.657910 H\n0.562869 0.643582 0.657910 H\n0.919287 0.562869 0.342091 H\n0.437131 0.080713 0.342091 H\n0.573362 0.426638 0.134722 H\n0.562869 0.919287 0.657910 H\n0.264835 0.735165 0.379259 H\n0.356418 0.919287 0.657910 H\n0.437131 0.356418 0.342091 H\n0.426939 0.853878 0.711057 C\n0.333333 0.666667 0.429068 C\n0.666667 0.333333 0.570932 C\n0.426939 0.573061 0.711057 C\n0.853878 0.426939 0.288944 C\n0.573061 0.146122 0.288944 C\n0.573061 0.426939 0.288944 C\n0.146122 0.573061 0.711057 C\n0.666667 0.333333 0.359001 N\n0.891059 0.782119 0.848476 N\n0.891059 0.108940 0.848476 N\n0.782119 0.891059 0.151525 N\n0.108940 0.217881 0.151525 N\n0.333333 0.666667 0.641000 N\n0.108940 0.891059 0.151525 N\n0.217881 0.108940 0.848476 N\n0.819050 0.638101 0.931917 O\n0.819050 0.180950 0.931917 O\n0.784910 0.892454 0.328778 O\n0.215090 0.107546 0.671223 O\n0.107546 0.892454 0.328778 O\n0.180950 0.361899 0.068083 O\n0.180950 0.819050 0.068083 O\n0.638101 0.819050 0.068083 O\n0.892454 0.784910 0.671223 O\n0.107546 0.215090 0.328778 O\n0.892454 0.107546 0.671223 O\n0.361899 0.180950 0.931917 O\n",
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{
"id": "jvasp-95535",
"created_at": "2022-09-04T14:35:42.316394Z",
"updated_at": "2022-09-04T14:35:42.316421Z",
"structure_string": "Fe4 Sb8 O16\n1.0\n5.853244 0.000000 0.000000\n0.000000 8.595106 0.000003\n0.000000 -0.000003 8.595106\nFe Sb O\n4 8 16\ndirect\n0.784415 0.000000 0.500000 Fe\n0.715584 0.500000 -0.000000 Fe\n0.215585 0.000000 0.500000 Fe\n0.284415 0.500000 -0.000000 Fe\n0.500000 0.845331 0.826616 Sb\n0.000000 0.656941 0.683033 Sb\n0.500000 0.316968 0.656941 Sb\n0.500000 0.683033 0.343059 Sb\n0.500000 0.154669 0.173384 Sb\n0.000000 0.826616 0.154669 Sb\n0.000000 0.343059 0.316967 Sb\n0.000000 0.173384 0.845331 Sb\n0.757438 0.173792 0.330369 O\n0.500000 0.088040 0.644068 O\n0.742561 0.330370 0.826209 O\n0.257439 0.669631 0.173791 O\n0.500000 0.613556 0.847959 O\n0.257439 0.330370 0.826209 O\n0.242561 0.173792 0.330369 O\n0.000000 0.644069 0.911960 O\n0.000000 0.355932 0.088040 O\n0.242561 0.826209 0.669631 O\n0.757438 0.826209 0.669631 O\n0.000000 0.847959 0.386445 O\n0.000000 0.152042 0.613555 O\n0.500000 0.386445 0.152042 O\n0.500000 0.911961 0.355932 O\n0.742561 0.669631 0.173791 O\n",
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{
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"created_at": "2022-09-04T14:37:08.039386Z",
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"structure_string": "Ca4 Ti4 O10\n1.0\n0.000000 5.294483 -0.001358\n3.966058 0.000000 0.000000\n0.000000 -0.002648 -10.479811\nCa Ti O\n4 4 10\ndirect\n0.771334 0.500000 0.117470 Ca\n0.228668 0.500000 0.882531 Ca\n0.271338 0.500000 0.382534 Ca\n0.728656 0.500000 0.617467 Ca\n0.776663 0.000000 0.371902 Ti\n0.223335 0.000000 0.628099 Ti\n0.723339 0.000000 0.871899 Ti\n0.276662 0.000000 0.128101 Ti\n0.788620 0.500000 0.384846 O\n0.111386 0.000000 0.291191 O\n0.288621 0.500000 0.115160 O\n0.711387 0.500000 0.884840 O\n0.499996 0.000000 0.499999 O\n0.388608 0.000000 0.791195 O\n0.888607 0.000000 0.708805 O\n-0.000001 0.000000 0.000001 O\n0.611388 0.000000 0.208807 O\n0.211384 0.500000 0.615155 O\n",
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{
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"created_at": "2022-09-04T14:35:44.990378Z",
"updated_at": "2022-09-04T14:35:44.990402Z",
"structure_string": "Li2 In2 Si4 O12\n1.0\n5.254523 0.001684 1.400176\n1.659342 6.512644 0.515847\n0.002765 -0.022189 6.740442\nLi In Si O\n2 2 4 12\ndirect\n0.749999 0.238646 0.761354 Li\n0.250000 0.761353 0.238647 Li\n0.749999 0.891077 0.108923 In\n0.249999 0.108922 0.891078 In\n0.781690 0.781368 0.611838 Si\n0.218309 0.218630 0.388164 Si\n0.281690 0.611836 0.781370 Si\n0.718309 0.388163 0.218631 Si\n0.042592 0.623128 0.667942 O\n0.542592 0.667941 0.623129 O\n0.164609 0.793728 0.959565 O\n0.124773 0.131467 0.617532 O\n0.835389 0.206271 0.040436 O\n0.957407 0.376871 0.332059 O\n0.335389 0.040435 0.206272 O\n0.875225 0.868531 0.382469 O\n0.624773 0.617531 0.131468 O\n0.375225 0.382468 0.868533 O\n0.457407 0.332058 0.376872 O\n0.664609 0.959564 0.793729 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"In",
"Si",
"O"
],
"chemical_system": "In-Li-O-Si",
"density": 3.944579666536189,
"density_atomic": 0.0867196955062526,
"volume": 230.62811606110836,
"volume_molar": 6.9443748906680565,
"formula_full": "Li2 In2 Si4 O12",
"formula_reduced": "LiIn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.251072817,
"spacegroup": 15
},
{
"id": "jvasp-95549",
"created_at": "2022-09-04T14:35:48.521011Z",
"updated_at": "2022-09-04T14:35:48.521041Z",
"structure_string": "Li4 Ga4 Si8 O24\n1.0\n5.150852 0.000000 -1.123759\n0.000000 8.671083 0.000000\n-0.002998 0.000000 9.243300\nLi Ga Si O\n4 4 8 24\ndirect\n0.019185 0.004738 0.249041 Li\n0.480815 0.504738 0.750959 Li\n0.980815 0.995262 0.750959 Li\n0.519184 0.495262 0.249041 Li\n0.521243 0.850337 0.250181 Ga\n0.021243 0.649663 0.250181 Ga\n0.978756 0.350337 0.749819 Ga\n0.478756 0.149663 0.749819 Ga\n0.769415 0.340652 0.049120 Si\n0.730584 0.840652 0.950880 Si\n0.269415 0.159348 0.049120 Si\n0.305711 0.839192 0.551077 Si\n0.194289 0.339192 0.448923 Si\n0.694289 0.160808 0.448923 Si\n0.805711 0.660808 0.551077 Si\n0.230585 0.659348 0.950880 Si\n0.699504 0.332286 0.865303 O\n0.304820 0.987271 0.115257 O\n0.199504 0.167714 0.865303 O\n0.804820 0.512728 0.115257 O\n0.740711 0.997780 0.374128 O\n0.240711 0.502219 0.374128 O\n0.259289 0.002220 0.625872 O\n0.021718 0.229361 0.110707 O\n0.759288 0.497780 0.625872 O\n0.978281 0.770638 0.889293 O\n0.478281 0.729361 0.889293 O\n0.300496 0.667714 0.134697 O\n0.887897 0.287801 0.394795 O\n0.387897 0.212199 0.394795 O\n0.112103 0.712198 0.605205 O\n0.695179 0.012728 0.884743 O\n0.195179 0.487271 0.884743 O\n0.521718 0.270639 0.110707 O\n0.240649 0.833464 0.366529 O\n0.259350 0.333464 0.633470 O\n0.759350 0.166536 0.633470 O\n0.740649 0.666536 0.366529 O\n0.800495 0.832286 0.134697 O\n0.612103 0.787801 0.605205 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Ga",
"Si",
"O"
],
"chemical_system": "Ga-Li-O-Si",
"density": 3.681933797795274,
"density_atomic": 0.09689720731939357,
"volume": 412.80859486642987,
"volume_molar": 6.214978663058636,
"formula_full": "Li4 Ga4 Si8 O24",
"formula_reduced": "LiGa(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.2500760525000003,
"spacegroup": 14
}
]
}