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{
"id": "jvasp-111981",
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"structure_string": "Li4 V2 As2 C2 O14\n1.0\n5.009046 -0.015142 -0.000001\n0.542236 8.596705 0.000072\n0.000014 0.000047 6.525696\nLi V As C O\n4 2 2 2 14\ndirect\n0.219730 0.207444 0.510356 Li\n0.219730 0.207443 0.989638 Li\n0.780279 0.792564 0.489640 Li\n0.780280 0.792563 0.010365 Li\n0.204541 0.667744 0.250000 V\n0.795460 0.332254 0.750001 V\n0.713029 0.415818 0.250000 As\n0.286973 0.584182 0.750000 As\n0.724827 0.048566 0.750001 C\n0.275172 0.951435 0.249999 C\n0.827161 0.306528 0.455151 O\n0.827144 0.306525 0.044852 O\n0.630877 0.554089 0.749993 O\n0.369120 0.445908 0.250008 O\n0.834489 0.600109 0.249990 O\n0.165510 0.399889 0.750010 O\n0.687473 0.904726 0.749999 O\n0.526508 0.157285 0.749997 O\n0.037273 0.895716 0.249993 O\n0.962726 0.104282 0.750008 O\n0.172838 0.693471 0.544850 O\n0.312524 0.095273 0.250001 O\n0.473491 0.842715 0.250003 O\n0.172856 0.693473 0.955149 O\n",
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{
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{
"id": "jvasp-117035",
"created_at": "2022-09-04T14:38:47.805552Z",
"updated_at": "2022-09-04T14:38:47.805570Z",
"structure_string": "Ba2 Sr2 Mg2 Si4 O14\n1.0\n8.155322 -0.000000 0.000000\n0.000000 5.298872 0.089848\n-0.000000 -0.006828 8.161398\nBa Sr Mg Si O\n2 2 2 4 14\ndirect\n0.166536 0.487531 0.088912 Ba\n0.666536 0.512468 0.911088 Ba\n0.833375 0.495831 0.416141 Sr\n0.333375 0.504168 0.583860 Sr\n0.500232 0.997891 0.252667 Mg\n0.000232 0.002108 0.747333 Mg\n0.637837 0.054991 0.600492 Si\n0.137837 0.945008 0.399508 Si\n0.361564 0.043472 0.876397 Si\n0.861564 0.956528 0.123604 Si\n0.139428 0.250273 0.405131 O\n0.639428 0.749726 0.594869 O\n0.809534 0.188541 0.661166 O\n0.309534 0.811458 0.338835 O\n0.193348 0.190515 0.818508 O\n0.693348 0.809484 0.181493 O\n0.499533 0.151982 0.739283 O\n0.422601 0.164866 0.050398 O\n0.077996 0.793609 0.566730 O\n0.577995 0.206390 0.433271 O\n0.358015 0.738374 0.871835 O\n0.999532 0.848017 0.260718 O\n0.922601 0.835133 0.949603 O\n0.858015 0.261625 0.128165 O\n",
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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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{
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"created_at": "2022-09-04T14:38:40.871338Z",
"updated_at": "2022-09-04T14:38:40.871366Z",
"structure_string": "La1 Ta2 Cu1 Br1 O7\n1.0\n3.917052 0.000000 -0.000000\n0.000000 3.917052 -0.000000\n0.000000 0.000000 11.774711\nLa Ta Cu Br O\n1 2 1 1 7\ndirect\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.190586 Ta\n0.000000 0.000000 0.809414 Ta\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Br\n0.000000 0.500000 0.154215 O\n0.000000 0.500000 0.845785 O\n0.500000 0.000000 0.154215 O\n0.500000 0.000000 0.845785 O\n0.000000 0.000000 0.343570 O\n0.000000 0.000000 0.656429 O\n0.000000 0.000000 0.000000 O\n",
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{
"id": "jvasp-44794",
"created_at": "2022-09-04T14:38:35.516422Z",
"updated_at": "2022-09-04T14:38:35.516439Z",
"structure_string": "Na4 Fe2 As2 C2 O14\n1.0\n0.000000 5.252936 -0.032520\n6.770586 0.000000 0.000000\n0.000000 -0.074676 -9.018140\nNa Fe As C O\n4 2 2 2 14\ndirect\n0.771793 0.497818 0.216392 Na\n0.771793 0.002182 0.216392 Na\n0.228207 0.502182 0.783608 Na\n0.228207 0.997819 0.783608 Na\n0.215107 0.250000 0.352721 Fe\n0.784893 0.750000 0.647279 Fe\n0.290868 0.750000 0.422891 As\n0.709132 0.250000 0.577109 As\n0.282627 0.250000 0.072599 C\n0.717373 0.750000 0.927401 C\n0.536981 0.750000 0.825070 O\n0.798323 0.045343 0.674837 O\n0.798323 0.454658 0.674837 O\n0.157138 0.750000 0.597168 O\n0.379580 0.250000 0.551559 O\n0.620420 0.750000 0.448441 O\n0.053030 0.250000 0.127167 O\n0.201677 0.545343 0.325163 O\n0.201677 0.954658 0.325163 O\n0.463019 0.250000 0.174930 O\n0.946970 0.750000 0.872833 O\n0.667832 0.750000 0.063853 O\n0.842862 0.250000 0.402832 O\n0.332168 0.250000 0.936147 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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"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",
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"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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"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",
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"created_at": "2022-09-04T14:37:59.866550Z",
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"structure_string": "Na4 Tm2 P2 C2 O14\n1.0\n0.000000 5.070907 0.010006\n6.905600 0.000000 0.000000\n0.000000 -0.180423 -9.303390\nNa Tm P C O\n4 2 2 2 14\ndirect\n0.234786 0.490233 0.211985 Na\n0.234786 0.009767 0.211985 Na\n0.765215 0.509767 0.788014 Na\n0.765215 0.990233 0.788014 Na\n0.778119 0.750000 0.369795 Tm\n0.221883 0.250000 0.630205 Tm\n0.696120 0.250000 0.415624 P\n0.303881 0.750000 0.584376 P\n0.727469 0.750000 0.079991 C\n0.272532 0.250000 0.920008 C\n0.470755 0.250000 0.829859 O\n0.194662 0.933759 0.655429 O\n0.194662 0.566241 0.655429 O\n0.776327 0.250000 0.579640 O\n0.611574 0.750000 0.592100 O\n0.388427 0.250000 0.407899 O\n0.960390 0.750000 0.143769 O\n0.805339 0.433759 0.344570 O\n0.805339 0.066241 0.344570 O\n0.529246 0.750000 0.170140 O\n0.039611 0.250000 0.856231 O\n0.307385 0.250000 0.054274 O\n0.223675 0.750000 0.420360 O\n0.692616 0.750000 0.945726 O\n",
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"density_atomic": 0.07367150972657119,
"volume": 325.77043811203305,
"volume_molar": 8.17431430732305,
"formula_full": "Na4 Tm2 P2 C2 O14",
"formula_reduced": "Na2TmPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.4171976875000003,
"spacegroup": 11
},
{
"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",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Mn",
"B",
"As",
"O"
],
"chemical_system": "As-B-Li-Mn-O",
"density": 3.172134116452042,
"density_atomic": 0.08600179902969922,
"volume": 279.06392971747044,
"volume_molar": 7.002342774155642,
"formula_full": "Li4 Mn2 B2 As2 O14",
"formula_reduced": "Li2MnBAsO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.819146339559387,
"spacegroup": 11
}
]
}