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{
"id": "jvasp-112037",
"created_at": "2022-09-04T14:38:41.234325Z",
"updated_at": "2022-09-04T14:38:41.234350Z",
"structure_string": "H16 C20 S2 N4\n1.0\n5.491965 -0.046831 -0.873567\n-1.413372 6.715505 -1.255539\n-0.050446 0.354284 11.000001\nH C S N\n16 20 2 4\ndirect\n0.489212 0.837100 0.228451 H\n0.698678 0.586336 0.798201 H\n0.198676 0.586336 0.298201 H\n0.586755 0.775559 0.012901 H\n0.292538 0.523910 0.083113 H\n0.792536 0.523909 0.583112 H\n0.667807 0.960042 0.850903 H\n0.167804 0.960042 0.350903 H\n0.086753 0.775559 0.512901 H\n0.129611 0.361884 0.428255 H\n0.654817 0.203756 0.348892 H\n0.154822 0.203756 0.848894 H\n0.580412 0.427920 0.180692 H\n0.080414 0.427918 0.680693 H\n0.989215 0.837099 0.728450 H\n0.629612 0.361886 0.928255 H\n0.811802 0.821178 0.363166 C\n0.311805 0.821177 0.863166 C\n0.476492 0.533680 0.444405 C\n0.976493 0.533680 0.944404 C\n0.393552 0.628170 0.346126 C\n0.057746 0.769953 0.806718 C\n0.893554 0.628170 0.846125 C\n0.226553 0.592121 0.005028 C\n0.557743 0.769953 0.306719 C\n0.726549 0.592121 0.505027 C\n0.414453 0.087752 0.746186 C\n0.891928 0.734079 0.465291 C\n0.836909 0.300082 0.083315 C\n0.336909 0.300080 0.583316 C\n0.914449 0.087753 0.246186 C\n0.703636 0.324099 0.176894 C\n0.203637 0.324098 0.676895 C\n0.746114 0.204846 0.268677 C\n0.246117 0.204845 0.768677 C\n0.391931 0.734079 0.965291 C\n0.518844 0.119870 0.606772 S\n0.018845 0.119872 0.106773 S\n0.984243 0.947821 0.314912 N\n0.309245 0.380038 0.473847 N\n0.809245 0.380039 0.973847 N\n0.484247 0.947820 0.814912 N\n",
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{
"id": "jvasp-97445",
"created_at": "2022-09-04T14:36:05.912309Z",
"updated_at": "2022-09-04T14:36:05.912329Z",
"structure_string": "Ba6 Zn10 In4 O22\n1.0\n8.257721 0.000000 4.767597\n2.752574 7.785454 4.767597\n0.000000 0.000000 9.535194\nBa Zn In O\n6 10 4 22\ndirect\n0.294113 0.294113 0.705887 Ba\n0.294113 0.705886 0.294114 Ba\n0.705887 0.294113 0.294114 Ba\n0.705887 0.705886 0.294114 Ba\n0.294113 0.705886 0.705887 Ba\n0.705887 0.294113 0.705887 Ba\n0.418502 0.081498 0.081498 Zn\n0.751112 0.082962 0.082963 Zn\n0.418502 0.081498 0.418502 Zn\n0.081498 0.418502 0.418502 Zn\n0.081498 0.418502 0.081498 Zn\n0.418502 0.418502 0.081498 Zn\n0.082962 0.082962 0.751112 Zn\n0.082962 0.751112 0.082963 Zn\n0.082962 0.082962 0.082963 Zn\n0.081498 0.081498 0.418502 Zn\n0.834878 0.834878 0.834879 In\n0.834878 0.834878 0.495364 In\n0.834879 0.495364 0.834879 In\n0.495363 0.834878 0.834879 In\n0.671330 0.333633 0.997518 O\n0.667825 0.996523 0.667826 O\n0.667825 0.667825 0.996524 O\n0.342390 0.342390 0.972830 O\n0.997518 0.997517 0.333634 O\n0.333633 0.671330 0.997518 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.997518 0.671330 0.997518 O\n0.997518 0.333633 0.997518 O\n0.342390 0.972830 0.342391 O\n0.972830 0.342390 0.342390 O\n0.997518 0.997517 0.671331 O\n0.667825 0.667825 0.667826 O\n0.671330 0.997517 0.997518 O\n0.333633 0.997517 0.997518 O\n0.333633 0.997517 0.671331 O\n0.342390 0.342390 0.342390 O\n0.997518 0.671330 0.333634 O\n0.671330 0.997517 0.333634 O\n0.997518 0.333633 0.671331 O\n0.996523 0.667825 0.667826 O\n",
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"elements": [
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"formula_full": "Ba6 Zn10 In4 O22",
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{
"id": "jvasp-97364",
"created_at": "2022-09-04T14:35:48.347374Z",
"updated_at": "2022-09-04T14:35:48.347400Z",
"structure_string": "Mn4 Si2 P8 O28\n1.0\n5.029836 0.000068 -0.000005\n-2.515092 8.312516 -2.012869\n0.000052 -0.008855 12.429844\nMn Si P O\n4 2 8 28\ndirect\n0.091843 0.491377 0.631270 Mn\n0.400998 0.491394 0.131270 Mn\n0.599756 0.507272 0.867876 Mn\n0.908908 0.507275 0.367889 Mn\n0.157791 0.999327 0.749585 Si\n0.842949 0.999329 0.249579 Si\n0.692531 0.730317 0.586693 P\n0.039206 0.730318 0.086690 P\n0.487448 0.240207 0.629247 P\n0.754181 0.240221 0.129253 P\n0.513318 0.758451 0.369916 P\n0.246567 0.758449 0.869912 P\n0.308236 0.268325 0.412463 P\n0.961516 0.268334 0.912466 P\n0.484000 0.274575 0.113791 O\n0.129992 0.819983 0.987611 O\n0.309348 0.178667 0.511547 O\n0.610487 0.621953 0.299730 O\n-0.012153 0.376726 0.199431 O\n0.390288 0.376713 0.699424 O\n0.012902 0.621946 0.799729 O\n0.032831 0.131109 0.825833 O\n0.791985 0.274564 0.613787 O\n0.901090 0.867518 0.673331 O\n0.967839 0.867524 0.173320 O\n0.099700 0.131105 0.325826 O\n0.779762 0.590861 0.046431 O\n0.188229 0.407774 0.452717 O\n0.220977 0.407784 0.952716 O\n0.812521 0.590862 0.546436 O\n0.284422 0.695525 0.132661 O\n0.588256 0.303122 0.366499 O\n0.716300 0.303132 0.866498 O\n0.412511 0.695519 0.632655 O\n0.870748 0.178684 0.011553 O\n0.691436 0.819987 0.487615 O\n0.387639 0.080459 0.671814 O\n0.306531 0.918204 0.827353 O\n0.613105 0.918206 0.327356 O\n0.694227 0.080469 0.171816 O\n0.516743 0.724090 0.885377 O\n0.208785 0.724085 0.385385 O\n",
"nsites": 42,
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"elements": [
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"P",
"O"
],
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"density": 3.105280787935655,
"density_atomic": 0.08082960223176287,
"volume": 519.61161307677,
"volume_molar": 7.450414939235633,
"formula_full": "Mn4 Si2 P8 O28",
"formula_reduced": "Mn2Si(P2O7)2",
"formula_anonymous": "AB2C4D14",
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{
"id": "jvasp-95700",
"created_at": "2022-09-04T14:35:58.274612Z",
"updated_at": "2022-09-04T14:35:58.274641Z",
"structure_string": "Sr10 As6 Cl2 O24\n1.0\n10.268832 -0.000000 0.000000\n-5.134416 8.893069 -0.000000\n0.000000 0.000000 7.319901\nSr As Cl O\n10 6 2 24\ndirect\n0.333333 0.666667 0.001579 Sr\n0.251554 0.249461 0.750000 Sr\n0.333333 0.666667 0.498421 Sr\n0.750539 0.002092 0.750000 Sr\n-0.002092 0.748446 0.750000 Sr\n0.666667 0.333333 0.998421 Sr\n0.666667 0.333333 0.501579 Sr\n0.002092 0.251554 0.250000 Sr\n0.748445 0.750539 0.250000 Sr\n0.249461 -0.002092 0.250000 Sr\n0.374003 0.967703 0.750000 As\n0.625997 0.032297 0.250000 As\n0.406299 0.374003 0.250000 As\n0.967703 0.593701 0.250000 As\n0.032297 0.406299 0.750000 As\n0.593701 0.625997 0.750000 As\n0.000000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.903255 0.645144 0.437738 O\n0.671717 0.512091 0.750000 O\n0.096745 0.354856 0.562262 O\n0.487908 0.159626 0.750000 O\n0.645144 0.741889 0.937738 O\n0.328282 0.487909 0.250000 O\n0.645144 0.741889 0.562262 O\n0.526491 0.127056 0.250000 O\n0.354856 0.258111 0.437738 O\n0.258110 0.903255 0.562262 O\n0.741889 0.096745 0.437738 O\n0.096745 0.354856 0.937738 O\n0.399435 0.526491 0.750000 O\n0.840373 0.328282 0.750000 O\n0.354856 0.258111 0.062262 O\n0.127056 0.600565 0.750000 O\n0.741889 0.096745 0.062262 O\n0.512091 0.840374 0.250000 O\n0.600565 0.473509 0.250000 O\n0.903255 0.645144 0.062262 O\n0.473508 0.872944 0.750000 O\n0.159626 0.671718 0.250000 O\n0.258110 0.903255 0.937738 O\n0.872943 0.399435 0.250000 O\n",
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"elements": [
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],
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"formula_full": "Sr10 As6 Cl2 O24",
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{
"id": "jvasp-97754",
"created_at": "2022-09-04T14:35:52.350972Z",
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"structure_string": "Hf2 Cl8 O32\n1.0\n7.075939 0.017120 1.935448\n2.906866 6.451305 1.935448\n0.023764 0.015398 12.946848\nHf Cl O\n2 8 32\ndirect\n0.398453 0.354144 0.589435 Hf\n0.354144 0.398453 0.089435 Hf\n0.712562 0.153798 0.420978 Cl\n0.393820 0.986984 0.184661 Cl\n0.765650 0.358709 -0.005751 Cl\n0.598904 0.039976 0.757847 Cl\n0.358709 0.765651 0.494249 Cl\n0.153798 0.712563 0.920978 Cl\n0.986983 0.393820 0.684661 Cl\n0.039976 0.598905 0.257847 Cl\n0.913405 0.814339 0.234362 O\n0.194366 0.481493 0.951112 O\n0.565092 0.798093 0.164014 O\n0.629733 0.432759 0.100232 O\n0.187424 0.954499 0.514954 O\n0.271054 0.558294 0.227743 O\n0.484919 0.034626 0.674457 O\n0.839171 0.938370 0.444436 O\n0.786377 0.529058 0.916488 O\n0.253236 0.757072 0.813424 O\n0.122839 0.319868 0.578644 O\n0.481492 0.194367 0.451112 O\n0.814338 0.913406 0.734362 O\n-0.004594 0.499509 0.365403 O\n0.529057 0.786378 0.416487 O\n0.717934 0.267759 0.504370 O\n0.289275 0.621319 0.461998 O\n0.954498 0.187424 0.014954 O\n0.757071 0.253237 0.313424 O\n0.966334 0.223409 0.762397 O\n0.938369 0.839171 0.944436 O\n0.432758 0.629733 0.600232 O\n0.558293 0.271054 0.727743 O\n0.499508 -0.004593 0.865403 O\n0.267759 0.717935 0.004370 O\n0.319867 0.122839 0.078644 O\n0.034626 0.484920 0.174457 O\n0.798092 0.565092 0.664014 O\n0.223408 0.966335 0.262397 O\n0.621318 0.289275 0.961998 O\n0.463246 0.131331 0.216902 O\n0.131330 0.463247 0.716902 O\n",
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"volume": 589.9467030397128,
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{
"id": "jvasp-95689",
"created_at": "2022-09-04T14:35:52.503132Z",
"updated_at": "2022-09-04T14:35:52.503151Z",
"structure_string": "Ca10 P6 Cl2 O24\n1.0\n9.723931 -0.000000 0.000000\n-4.861965 8.421170 -0.000000\n-0.000000 0.000000 6.704572\nCa P Cl O\n10 6 2 24\ndirect\n0.013727 0.753331 0.750000 Ca\n0.260396 0.013727 0.250000 Ca\n0.666667 0.333333 0.504231 Ca\n0.246669 0.260396 0.750000 Ca\n0.753331 0.739604 0.250000 Ca\n0.333333 0.666667 0.495769 Ca\n0.986272 0.246669 0.250000 Ca\n0.666667 0.333333 0.995769 Ca\n0.333333 0.666667 0.004231 Ca\n0.739603 0.986273 0.750000 Ca\n0.967494 0.589150 0.250000 P\n0.410850 0.378346 0.250000 P\n0.621654 0.032505 0.250000 P\n0.032505 0.410850 0.750000 P\n0.589150 0.621654 0.750000 P\n0.378345 0.967495 0.750000 P\n0.000000 0.000000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.403649 0.533278 0.750000 O\n0.466722 0.870370 0.750000 O\n0.731473 0.086539 0.435875 O\n0.086539 0.355066 0.564125 O\n0.644934 0.731473 0.935875 O\n0.147486 0.650857 0.250000 O\n0.731473 0.086539 0.064125 O\n0.355065 0.268527 0.435875 O\n0.870370 0.403649 0.250000 O\n0.086539 0.355066 0.935875 O\n0.596351 0.466722 0.250000 O\n0.533278 0.129630 0.250000 O\n0.129630 0.596351 0.750000 O\n0.913461 0.644934 0.435875 O\n0.268526 0.913461 0.564125 O\n0.913461 0.644934 0.064125 O\n0.852514 0.349143 0.750000 O\n0.355065 0.268527 0.064125 O\n0.503371 0.852514 0.250000 O\n0.349142 0.496629 0.250000 O\n0.644934 0.731473 0.564125 O\n0.496629 0.147486 0.750000 O\n0.268526 0.913461 0.935875 O\n0.650857 0.503371 0.750000 O\n",
"nsites": 42,
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"elements": [
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],
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"formula_full": "Ca10 P6 Cl2 O24",
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},
{
"id": "jvasp-98086",
"created_at": "2022-09-04T14:35:45.052269Z",
"updated_at": "2022-09-04T14:35:45.052297Z",
"structure_string": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26\n1.0\n5.448050 0.003106 -0.459791\n-0.095689 7.084608 -1.104709\n0.024422 0.025087 14.759913\nBa Na Ca Ti Si S O\n4 2 1 3 4 2 26\ndirect\n0.415060 0.167827 0.618901 Ba\n0.933045 0.704918 0.705194 Ba\n0.001518 0.996448 0.016279 Ba\n0.483234 0.458242 0.930332 Ba\n0.708850 0.577144 0.317726 Na\n0.207903 0.317827 0.318120 Na\n0.209770 0.856863 0.317493 Ca\n0.391019 0.643591 0.520381 Ti\n0.709211 0.093660 0.318054 Ti\n0.025519 0.520693 0.114877 Ti\n0.529373 0.241088 0.128412 Si\n0.885816 0.922871 0.508026 Si\n0.530708 0.804939 0.125376 Si\n0.887422 0.358462 0.509195 Si\n0.953091 0.283132 0.795009 S\n0.462878 0.880151 0.840528 S\n0.247871 0.785142 0.872329 O\n0.168290 0.377799 0.763172 O\n0.546625 0.838391 0.235861 O\n0.967334 0.051335 0.242995 O\n0.271880 0.696922 0.078779 O\n0.546153 0.273679 0.238897 O\n0.368960 0.611867 0.403810 O\n0.439578 0.850921 0.737388 O\n0.692385 0.785237 0.872113 O\n0.870843 0.889355 0.397665 O\n0.451174 0.096092 0.393233 O\n0.762292 0.323091 0.081790 O\n0.047602 0.562740 0.231423 O\n0.976187 0.312747 0.898191 O\n0.870492 0.324090 0.398571 O\n0.654220 0.841368 0.555408 O\n0.143267 0.841865 0.553749 O\n0.273073 0.322291 0.082551 O\n0.763649 0.695940 0.076947 O\n0.653147 0.467521 0.556715 O\n0.145114 0.466793 0.555805 O\n0.471634 0.081469 0.879648 O\n0.943911 0.081757 0.756123 O\n0.899998 0.153545 0.551020 O\n0.723819 0.378245 0.763298 O\n0.516876 0.010869 0.084514 O\n",
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"volume": 569.9287158638906,
"volume_molar": 8.171883214519987,
"formula_full": "Ba4 Na2 Ca1 Ti3 Si4 S2 O26",
"formula_reduced": "Ba4Na2CaTi3Si4(SO13)2",
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{
"id": "jvasp-95206",
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