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{
"id": "jvasp-112787",
"created_at": "2022-09-04T14:38:44.201816Z",
"updated_at": "2022-09-04T14:38:44.201843Z",
"structure_string": "Ba4 Mn2 Ni2 Cl2 F14\n1.0\n5.862556 0.000000 0.000000\n-0.000000 7.358345 2.152924\n-0.000000 0.012015 8.940619\nBa Mn Ni Cl F\n4 2 2 2 14\ndirect\n0.250000 0.700565 0.070756 Ba\n0.750000 0.299436 0.929243 Ba\n0.750000 0.328405 0.410086 Ba\n0.250000 0.671596 0.589914 Ba\n0.250000 0.170187 0.732837 Mn\n0.750000 0.829815 0.267162 Mn\n0.750000 0.810133 0.826485 Ni\n0.250000 0.189868 0.173515 Ni\n0.250000 0.121695 0.459422 Cl\n0.750000 0.878306 0.540577 Cl\n0.998416 0.362754 0.653191 F\n0.501584 0.362754 0.653191 F\n0.750000 0.746975 0.065807 F\n-0.000917 0.010594 0.170500 F\n0.498416 0.637247 0.346808 F\n0.500917 0.010594 0.170500 F\n0.499083 0.989408 0.829499 F\n0.000917 0.989408 0.829499 F\n0.994278 0.622051 0.842189 F\n0.494277 0.377950 0.157811 F\n0.250000 0.253026 0.934192 F\n0.001584 0.637247 0.346808 F\n0.505723 0.622051 0.842189 F\n0.005723 0.377950 0.157811 F\n",
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{
"id": "jvasp-116763",
"created_at": "2022-09-04T14:38:45.445295Z",
"updated_at": "2022-09-04T14:38:45.445323Z",
"structure_string": "Sr4 La2 Mn2 Co2 O14\n1.0\n5.423343 -0.002845 0.000209\n0.004811 10.011457 2.706499\n-0.000168 0.002919 5.423418\nSr La Mn Co O\n4 2 2 2 14\ndirect\n0.000036 0.002204 0.498810 Sr\n0.500068 0.002204 0.998915 Sr\n0.000040 0.363329 0.318211 Sr\n0.500036 0.363328 0.818415 Sr\n0.499962 0.637028 0.182023 La\n0.999610 0.637028 0.681235 La\n0.500039 0.192377 0.403831 Mn\n0.000064 0.192377 0.903735 Mn\n0.000001 0.810820 0.094537 Co\n0.499939 0.810820 0.594682 Co\n0.250066 0.193754 0.153077 O\n0.750065 0.193957 0.652978 O\n0.249964 0.799131 0.850447 O\n0.749958 0.799720 0.350154 O\n0.249917 0.799564 0.350287 O\n0.749921 0.799281 0.850432 O\n0.500165 0.609685 0.694674 O\n0.499919 0.002385 0.499257 O\n0.000017 0.395612 0.802322 O\n0.500067 0.395612 0.302022 O\n0.750063 0.193699 0.153108 O\n0.999806 0.609684 0.195663 O\n0.000205 0.002385 0.998248 O\n0.250062 0.194017 0.652948 O\n",
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"formula_full": "Sr4 La2 Mn2 Co2 O14",
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{
"id": "jvasp-45745",
"created_at": "2022-09-04T14:37:33.570827Z",
"updated_at": "2022-09-04T14:37:33.570848Z",
"structure_string": "Na4 In2 P2 C2 O14\n1.0\n0.000000 5.220797 -0.031242\n6.768189 0.000000 0.000000\n0.000000 -0.014234 -9.122734\nNa In P C O\n4 2 2 2 14\ndirect\n0.229512 0.496528 0.214771 Na\n0.229512 0.003472 0.214771 Na\n0.770489 0.503472 0.785228 Na\n0.770489 0.996528 0.785228 Na\n0.779580 0.750000 0.365491 In\n0.220421 0.250000 0.634509 In\n0.715763 0.250000 0.419494 P\n0.284238 0.750000 0.580506 P\n0.716719 0.750000 0.076479 C\n0.283282 0.250000 0.923520 C\n0.472349 0.250000 0.824843 O\n0.187020 0.933863 0.663086 O\n0.187020 0.566138 0.663086 O\n0.815536 0.250000 0.580331 O\n0.585349 0.750000 0.573120 O\n0.414652 0.250000 0.426879 O\n0.946928 0.750000 0.132404 O\n0.812982 0.433863 0.336913 O\n0.812982 0.066137 0.336913 O\n0.527652 0.750000 0.175156 O\n0.053074 0.250000 0.867596 O\n0.328727 0.250000 0.058840 O\n0.184465 0.750000 0.419668 O\n0.671274 0.750000 0.941160 O\n",
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{
"id": "jvasp-44490",
"created_at": "2022-09-04T14:37:30.689938Z",
"updated_at": "2022-09-04T14:37:30.689970Z",
"structure_string": "Na4 Sn2 B2 As2 O14\n1.0\n0.000000 5.422206 0.048796\n6.920589 0.000000 0.000000\n0.000000 -0.542739 -9.588416\nNa Sn B As O\n4 2 2 2 14\ndirect\n0.766707 0.490799 0.175554 Na\n0.766707 0.009201 0.175554 Na\n0.233293 0.509201 0.824446 Na\n0.233293 0.990799 0.824446 Na\n0.220823 0.250000 0.341825 Sn\n0.779177 0.750000 0.658175 Sn\n0.285711 0.250000 0.081914 B\n0.714289 0.750000 0.918086 B\n0.266239 0.750000 0.429957 As\n0.733761 0.250000 0.570043 As\n0.523245 0.750000 0.805173 O\n0.822390 0.054306 0.669159 O\n0.822390 0.445694 0.669159 O\n0.137174 0.750000 0.588601 O\n0.413282 0.250000 0.536331 O\n0.586718 0.750000 0.463669 O\n0.051176 0.250000 0.141562 O\n0.177610 0.554306 0.330841 O\n0.177610 0.945694 0.330841 O\n0.476756 0.250000 0.194827 O\n0.948825 0.750000 0.858438 O\n0.671516 0.750000 0.051333 O\n0.862827 0.250000 0.411399 O\n0.328485 0.250000 0.948667 O\n",
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"formula_full": "Na4 Sn2 B2 As2 O14",
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{
"id": "jvasp-46844",
"created_at": "2022-09-04T14:37:33.300280Z",
"updated_at": "2022-09-04T14:37:33.300305Z",
"structure_string": "Na4 Sc2 P2 C2 O14\n1.0\n0.000000 5.217135 -0.005083\n6.706583 0.000000 0.000000\n0.000000 -0.056001 -9.056677\nNa Sc P C O\n4 2 2 2 14\ndirect\n0.236555 0.495722 0.220744 Na\n0.236555 0.004278 0.220744 Na\n0.763444 0.504278 0.779256 Na\n0.763444 0.995721 0.779256 Na\n0.787026 0.750000 0.360675 Sc\n0.212973 0.250000 0.639325 Sc\n0.707314 0.250000 0.423433 P\n0.292685 0.750000 0.576567 P\n0.723752 0.750000 0.077473 C\n0.276248 0.250000 0.922527 C\n0.464151 0.250000 0.824668 O\n0.202607 0.938600 0.658091 O\n0.202607 0.561400 0.658091 O\n0.820902 0.250000 0.583186 O\n0.591860 0.750000 0.564193 O\n0.408139 0.250000 0.435807 O\n0.952424 0.750000 0.138094 O\n0.797393 0.438600 0.341909 O\n0.797393 0.061400 0.341909 O\n0.535848 0.750000 0.175332 O\n0.047575 0.250000 0.861906 O\n0.316742 0.250000 0.059251 O\n0.179098 0.750000 0.416814 O\n0.683257 0.750000 0.940749 O\n",
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"formula_full": "Na4 Sc2 P2 C2 O14",
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{
"id": "jvasp-44507",
"created_at": "2022-09-04T14:36:54.273501Z",
"updated_at": "2022-09-04T14:36:54.273520Z",
"structure_string": "Li4 Mn2 B2 As2 O14\n1.0\n0.000000 5.103626 0.020816\n6.335291 0.000000 0.000000\n0.000000 -0.521997 -8.633073\nLi Mn B As O\n4 2 2 2 14\ndirect\n0.767561 0.478716 0.191740 Li\n0.767561 0.021284 0.191740 Li\n0.232439 0.521284 0.808259 Li\n0.232439 0.978716 0.808259 Li\n0.209219 0.250000 0.321200 Mn\n0.790781 0.750000 0.678799 Mn\n0.268974 0.250000 0.050175 B\n0.731026 0.750000 0.949824 B\n0.279505 0.750000 0.427312 As\n0.720495 0.250000 0.572687 As\n0.531630 0.750000 0.826604 O\n0.818871 0.046197 0.692249 O\n0.818871 0.453802 0.692249 O\n0.140926 0.750000 0.602384 O\n0.385901 0.250000 0.525929 O\n0.614099 0.750000 0.474070 O\n0.026656 0.250000 0.122318 O\n0.181129 0.546197 0.307750 O\n0.181129 0.953802 0.307750 O\n0.468371 0.250000 0.173395 O\n0.973344 0.750000 0.877681 O\n0.698411 0.750000 0.099687 O\n0.859074 0.250000 0.397616 O\n0.301589 0.250000 0.900312 O\n",
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"formula_full": "Li4 Mn2 B2 As2 O14",
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{
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"created_at": "2022-09-04T14:36:54.502149Z",
"updated_at": "2022-09-04T14:36:54.502171Z",
"structure_string": "Li4 Fe2 B2 P2 O14\n1.0\n0.000000 5.003185 0.030136\n6.092286 0.000000 0.000000\n0.000000 -0.580953 -8.498809\nLi Fe B P O\n4 2 2 2 14\ndirect\n0.766742 0.483552 0.204222 Li\n0.766742 0.016448 0.204222 Li\n0.233259 0.983553 0.795778 Li\n0.233259 0.516448 0.795778 Li\n0.209893 0.250000 0.329823 Fe\n0.790108 0.750001 0.670177 Fe\n0.266942 0.250000 0.056291 B\n0.733060 0.750001 0.943709 B\n0.276710 0.750001 0.428579 P\n0.723291 0.250000 0.571420 P\n0.530110 0.750001 0.817075 O\n0.813817 0.053928 0.678017 O\n0.813817 0.446072 0.678017 O\n0.139268 0.750001 0.584137 O\n0.415835 0.250000 0.532285 O\n0.584166 0.750001 0.467715 O\n0.022418 0.250000 0.129577 O\n0.186185 0.553928 0.321983 O\n0.186185 0.946073 0.321983 O\n0.469892 0.250000 0.182925 O\n0.977583 0.750001 0.870423 O\n0.698584 0.750001 0.095247 O\n0.860733 0.250000 0.415863 O\n0.301418 0.250000 0.904752 O\n",
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"created_at": "2022-09-04T14:38:03.297166Z",
"updated_at": "2022-09-04T14:38:03.297186Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n0.000000 4.958226 0.021139\n6.398555 0.000000 0.000000\n0.000000 -0.540810 -8.566765\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.771835 0.007120 0.211046 Li\n0.228166 0.992879 0.788954 Li\n0.228166 0.507120 0.788954 Li\n0.771835 0.492879 0.211046 Li\n0.788953 0.749999 0.654111 Ti\n0.211047 0.250000 0.345889 Ti\n0.718756 0.250000 0.584470 P\n0.281245 0.749999 0.415530 P\n0.728786 0.749999 0.944653 C\n0.271214 0.250000 0.055348 C\n0.302622 0.250000 0.910444 O\n0.697378 0.749999 0.089556 O\n0.404864 0.250000 0.566282 O\n0.824315 0.056536 0.676726 O\n0.824315 0.443463 0.676726 O\n0.825364 0.250000 0.418619 O\n0.966481 0.749999 0.886217 O\n0.175686 0.556536 0.323274 O\n0.175686 0.943463 0.323274 O\n0.476804 0.250000 0.161873 O\n0.595137 0.749999 0.433718 O\n0.523197 0.749999 0.838128 O\n0.174637 0.749999 0.581381 O\n0.033519 0.250000 0.113783 O\n",
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{
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"updated_at": "2022-09-04T14:37:56.840995Z",
"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
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{
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"created_at": "2022-09-04T14:38:03.573374Z",
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"structure_string": "Li4 Mn2 B2 P2 O14\n1.0\n0.000000 5.030195 0.043028\n6.167006 0.000000 0.000000\n0.000000 -0.538745 -8.526293\nLi Mn B P O\n4 2 2 2 14\ndirect\n0.764927 0.483204 0.199093 Li\n0.764927 0.016796 0.199093 Li\n0.235073 0.516797 0.800906 Li\n0.235073 0.983204 0.800906 Li\n0.211104 0.250000 0.331905 Mn\n0.788896 0.750001 0.668094 Mn\n0.265860 0.250000 0.057228 B\n0.734140 0.750001 0.942772 B\n0.274368 0.750001 0.428047 P\n0.725632 0.250000 0.571953 P\n0.530474 0.750001 0.817546 O\n0.813029 0.054970 0.676081 O\n0.813029 0.445030 0.676081 O\n0.138358 0.750001 0.583987 O\n0.419823 0.250000 0.531121 O\n0.580177 0.750001 0.468878 O\n0.022422 0.250000 0.131243 O\n0.186971 0.554970 0.323918 O\n0.186971 0.945031 0.323918 O\n0.469526 0.250000 0.182454 O\n0.977578 0.750001 0.868756 O\n0.701626 0.750001 0.094123 O\n0.861642 0.250000 0.416012 O\n0.298374 0.250000 0.905876 O\n",
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{
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"created_at": "2022-09-04T14:38:03.440113Z",
"updated_at": "2022-09-04T14:38:03.440138Z",
"structure_string": "Na4 Tb2 P2 C2 O14\n1.0\n0.000000 5.034325 -0.005768\n6.990519 0.000000 0.000000\n0.000000 -0.149542 -9.413625\nTb Na P C O\n2 4 2 2 14\ndirect\n0.771580 0.750000 0.377073 Tb\n0.228419 0.250000 0.622927 Tb\n0.234750 0.488079 0.207315 Na\n0.234750 0.011922 0.207315 Na\n0.765249 0.511922 0.792685 Na\n0.765249 0.988079 0.792685 Na\n0.697042 0.250000 0.410360 P\n0.302957 0.750000 0.589640 P\n0.733264 0.750000 0.083915 C\n0.266735 0.250000 0.916084 C\n0.470149 0.250000 0.828735 O\n0.180287 0.931416 0.654280 O\n0.180287 0.568584 0.654280 O\n0.750260 0.250000 0.575720 O\n0.610709 0.750000 0.608377 O\n0.389291 0.250000 0.391623 O\n0.965505 0.750000 0.148186 O\n0.819712 0.431416 0.345720 O\n0.819712 0.068584 0.345720 O\n0.529851 0.750000 0.171265 O\n0.034494 0.250000 0.851814 O\n0.297266 0.250000 0.049072 O\n0.249740 0.750000 0.424280 O\n0.702733 0.750000 0.950928 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Na",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Tb",
"density": 3.6076762134938343,
"density_atomic": 0.07244289112078678,
"volume": 331.29544705751584,
"volume_molar": 8.312949230531201,
"formula_full": "Na4 Tb2 P2 C2 O14",
"formula_reduced": "Na2TbPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.4268697,
"spacegroup": 11
},
{
"id": "jvasp-40122",
"created_at": "2022-09-04T14:38:03.053040Z",
"updated_at": "2022-09-04T14:38:03.053063Z",
"structure_string": "Ba2 Na2 Sc2 Si4 O14\n1.0\n0.000000 6.864613 0.007232\n5.684181 0.000000 0.000000\n0.000000 -2.965606 -8.368844\nBa Na Sc Si O\n2 2 2 4 14\ndirect\n0.705720 0.250000 0.534713 Ba\n0.294279 0.750000 0.465287 Ba\n0.269542 0.750000 -0.000565 Na\n0.730458 0.250000 0.000565 Na\n0.698547 0.750000 0.266979 Sc\n0.301451 0.250000 0.733021 Sc\n0.643283 0.750000 0.845131 Si\n0.356716 0.250000 0.154869 Si\n0.949361 0.750000 0.681171 Si\n0.050637 0.250000 0.318829 Si\n0.916648 0.013318 0.315301 O\n0.083351 0.513317 0.684698 O\n0.264236 0.250000 0.474650 O\n0.735763 0.750000 0.525350 O\n0.365414 0.250000 0.974529 O\n0.634585 0.750000 0.025471 O\n0.108565 0.250000 0.148759 O\n0.461180 0.008175 0.250701 O\n0.461180 0.491825 0.250701 O\n0.538818 0.991824 0.749299 O\n0.916648 0.486682 0.315301 O\n0.891433 0.750000 0.851240 O\n0.538818 0.508175 0.749299 O\n0.083351 0.986682 0.684698 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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"Sc",
"Si",
"O"
],
"chemical_system": "Ba-Na-O-Sc-Si",
"density": 3.79937411208992,
"density_atomic": 0.07352312818897822,
"volume": 326.4278954278474,
"volume_molar": 8.19081139273774,
"formula_full": "Ba2 Na2 Sc2 Si4 O14",
"formula_reduced": "BaNaScSi2O7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.259920993333333,
"spacegroup": 11
}
]
}