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{
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"structure_string": "Li4 Ti2 Co6 O16\n1.0\n5.689063 0.020696 -0.059405\n2.827041 4.937322 0.014481\n0.096196 -0.082020 9.204857\nLi Ti Co O\n4 2 6 16\ndirect\n0.666671 0.666676 0.893120 Li\n0.333312 0.333342 0.393124 Li\n0.000035 0.000007 0.998012 Li\n0.999904 0.000053 0.498006 Li\n0.666608 0.666699 0.495454 Ti\n0.333356 0.333340 0.995452 Ti\n0.830128 0.830111 0.215014 Co\n0.660208 0.169896 0.715022 Co\n0.830125 0.339779 0.215018 Co\n0.169858 0.660243 0.715014 Co\n0.339776 0.830118 0.215015 Co\n0.169853 0.169903 0.715015 Co\n0.835446 0.329054 0.599903 O\n0.481604 0.036765 0.835267 O\n0.963235 0.518391 0.335275 O\n0.036750 0.481622 0.835266 O\n0.518385 0.963247 0.335264 O\n0.671003 0.164503 0.099890 O\n-0.000011 0.000001 0.807326 O\n0.164526 0.670977 0.099896 O\n0.333309 0.333348 0.609473 O\n0.666671 0.666669 0.109476 O\n0.481614 0.481634 0.835264 O\n0.518381 0.518371 0.335264 O\n0.164523 0.164531 0.099906 O\n0.328963 0.835522 0.599883 O\n0.000013 0.000001 0.307325 O\n0.835448 0.835503 0.599904 O\n",
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{
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"updated_at": "2022-09-04T14:37:07.444945Z",
"structure_string": "Ca1 Sn1 B2 O6\n1.0\n4.478013 -0.012770 4.098799\n1.796971 4.101665 4.098799\n-0.019598 -0.012770 6.070615\nCa Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.500001 0.500001 Sn\n0.759807 0.759810 0.759810 B\n0.240191 0.240192 0.240192 B\n0.730459 0.490231 0.051780 O\n0.051779 0.730461 0.490230 O\n0.509769 0.948221 0.269541 O\n0.269539 0.509771 0.948221 O\n0.948219 0.269541 0.509771 O\n0.490229 0.051780 0.730461 O\n",
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{
"id": "jvasp-111900",
"created_at": "2022-09-04T14:38:27.965203Z",
"updated_at": "2022-09-04T14:38:27.965224Z",
"structure_string": "Na4 Mn4 As4 O16\n1.0\n5.215069 0.000000 0.000000\n-0.000000 6.405606 0.000000\n0.000000 0.000000 10.845082\nNa Mn As O\n4 4 4 16\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.491560 0.250000 0.219143 Mn\n0.991560 0.750001 0.280857 Mn\n0.508441 0.750001 0.780857 Mn\n0.008440 0.250000 0.719143 Mn\n0.555965 0.250000 0.896130 As\n0.055965 0.750001 0.603869 As\n0.444035 0.750001 0.103869 As\n0.944035 0.250000 0.396130 As\n0.328923 0.750001 0.954110 O\n0.828923 0.250000 0.545889 O\n0.271690 0.250000 0.389447 O\n0.771690 0.750001 0.110553 O\n0.728310 0.750001 0.610553 O\n0.228310 0.250000 0.889447 O\n0.794774 0.458845 0.322579 O\n0.794774 0.041155 0.322579 O\n0.205226 0.958845 0.677421 O\n0.705226 0.041155 0.822579 O\n0.205226 0.541156 0.677421 O\n0.705226 0.458845 0.822579 O\n0.171077 0.750001 0.454110 O\n0.294774 0.958845 0.177421 O\n0.294774 0.541156 0.177421 O\n0.671077 0.250000 0.045890 O\n",
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{
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"created_at": "2022-09-04T14:38:44.145444Z",
"updated_at": "2022-09-04T14:38:44.145474Z",
"structure_string": "Na4 W4 O14\n1.0\n3.801255 0.000000 -0.539300\n0.000000 5.475175 0.000000\n-0.023128 0.000000 13.503209\nNa W O\n4 4 14\ndirect\n0.786634 0.557061 0.573267 Na\n0.213367 0.057060 0.426733 Na\n0.051079 0.606508 0.102158 Na\n0.948922 0.106507 0.897842 Na\n0.340337 0.085747 0.680674 W\n0.659663 0.585748 0.319327 W\n0.445140 0.606388 0.890276 W\n0.554864 0.106388 0.109724 W\n0.410732 0.910117 0.821468 O\n0.490374 0.332622 0.980747 O\n0.390515 0.413175 0.781030 O\n0.609487 0.913174 0.218971 O\n0.147280 0.609205 0.294561 O\n0.852719 0.109206 0.705439 O\n0.952397 0.622083 0.904794 O\n0.288290 0.291792 0.576583 O\n0.047603 0.122081 0.095206 O\n0.589267 0.410115 0.178533 O\n0.692633 0.306787 0.385264 O\n0.307367 0.806786 0.614736 O\n0.711711 0.791794 0.423417 O\n0.509626 0.832624 0.019254 O\n",
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{
"id": "jvasp-111903",
"created_at": "2022-09-04T14:38:28.048230Z",
"updated_at": "2022-09-04T14:38:28.048256Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.858349 0.000000 0.000000\n-0.000000 6.579274 0.000000\n0.000000 -0.000000 6.579274\nFe Mo Cl O\n2 2 2 8\ndirect\n0.765198 0.750000 0.750000 Fe\n0.234802 0.250000 0.250000 Fe\n0.000000 0.750000 0.250000 Mo\n0.000000 0.250000 0.750000 Mo\n0.720893 0.250000 0.250000 Cl\n0.279107 0.750000 0.750000 Cl\n0.219077 0.967729 0.250000 O\n0.219077 0.532270 0.250000 O\n0.219077 0.250000 0.532270 O\n0.219077 0.250000 0.967729 O\n0.780924 0.750000 0.467729 O\n0.780924 0.032271 0.750000 O\n0.780924 0.750000 0.032271 O\n0.780924 0.467729 0.750000 O\n",
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{
"id": "jvasp-111904",
"created_at": "2022-09-04T14:38:41.310180Z",
"updated_at": "2022-09-04T14:38:41.310220Z",
"structure_string": "Cr4 Ag1 Bi1 O14\n1.0\n6.941190 -0.076288 -2.264289\n-3.675272 5.888829 -2.264290\n0.042864 0.076289 7.301047\nCr Ag Bi O\n4 1 1 14\ndirect\n0.828543 0.368869 0.783179 Cr\n0.045365 0.828544 0.459674 Cr\n0.368869 0.585690 0.540326 Cr\n0.585690 0.045364 0.216821 Cr\n0.432388 0.432387 -0.000000 Ag\n0.008626 0.008626 -0.000000 Bi\n0.299386 0.393835 0.298827 O\n0.393835 0.095009 0.094449 O\n0.616418 0.296910 0.831708 O\n0.784711 0.616418 0.319508 O\n0.296910 0.465202 0.680492 O\n0.465202 0.784712 0.168292 O\n0.098484 0.969903 0.325553 O\n0.644349 0.772931 0.674447 O\n0.095009 0.000560 0.701174 O\n0.969902 0.644349 0.871417 O\n0.727759 0.227759 0.500000 O\n0.227759 0.727759 0.500000 O\n0.772931 0.098484 0.128583 O\n0.000559 0.299386 0.905552 O\n",
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{
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"created_at": "2022-09-04T14:38:54.127680Z",
"updated_at": "2022-09-04T14:38:54.127724Z",
"structure_string": "Mn2 P2 O8 F2\n1.0\n4.800121 0.015249 -1.466286\n-1.116801 4.638549 -1.703681\n0.016163 -0.029373 7.095636\nMn P O F\n2 2 8 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.439761 0.126479 0.764684 P\n0.560239 0.873522 0.235316 P\n0.231539 0.791445 0.120401 O\n0.706278 0.847229 0.068618 O\n0.658026 0.181854 0.412286 O\n0.646174 0.652723 0.333522 O\n0.293721 0.152772 0.931383 O\n0.341973 0.818147 0.587714 O\n0.353825 0.347277 0.666479 O\n0.768460 0.208556 0.879599 O\n0.142425 0.317154 0.270070 F\n0.857575 0.682847 0.729930 F\n",
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{
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"created_at": "2022-09-04T14:38:42.618043Z",
"updated_at": "2022-09-04T14:38:42.618062Z",
"structure_string": "Li6 Cr2 P4 O16\n1.0\n5.073254 0.011147 0.648598\n2.908783 4.156562 0.648598\n0.079387 0.041451 12.985127\nLi Cr P O\n6 2 4 16\ndirect\n0.630933 0.702756 0.348810 Li\n0.054999 0.945001 0.750000 Li\n0.945001 0.054999 0.250000 Li\n0.702756 0.630934 0.848810 Li\n0.297244 0.369067 0.151191 Li\n0.369066 0.297244 0.651191 Li\n0.000000 0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.363218 0.317969 0.887346 P\n0.636781 0.682031 0.112655 P\n0.317969 0.363218 0.387346 P\n0.682031 0.636782 0.612655 P\n0.182173 0.498816 0.788516 O\n0.972207 0.662540 0.583742 O\n0.498816 0.182173 0.288516 O\n0.662539 0.972208 0.083742 O\n0.337460 0.027792 0.916258 O\n0.817826 0.501184 0.211484 O\n0.027792 0.337460 0.416258 O\n0.733954 0.175636 0.869299 O\n0.451525 0.776670 0.524858 O\n0.824364 0.266046 0.630701 O\n0.776669 0.451526 0.024858 O\n0.266046 0.824364 0.130701 O\n0.548474 0.223330 0.475143 O\n0.501184 0.817827 0.711484 O\n0.175636 0.733954 0.369299 O\n0.223330 0.548474 0.975143 O\n",
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{
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"created_at": "2022-09-04T14:38:48.413470Z",
"updated_at": "2022-09-04T14:38:48.413481Z",
"structure_string": "Ti4 Mn8 O16\n1.0\n6.154108 -0.000022 0.000083\n-0.000049 6.153975 0.000078\n0.000097 0.000093 8.603594\nTi Mn O\n4 8 16\ndirect\n0.500001 0.244704 0.000003 Ti\n0.755298 0.500000 0.749998 Ti\n0.244705 0.500001 0.249999 Ti\n0.500000 0.755296 0.499999 Ti\n0.748612 0.748597 0.124996 Mn\n0.251396 0.748612 0.874999 Mn\n0.251398 0.251382 0.625001 Mn\n0.748599 0.251409 0.375002 Mn\n0.250242 0.000002 0.250001 Mn\n0.749757 -0.000003 0.750000 Mn\n0.000003 0.250243 0.000001 Mn\n-0.000002 0.749757 0.499998 Mn\n0.266949 0.485580 0.018546 O\n0.733053 0.514428 0.518546 O\n0.733059 0.485577 0.981450 O\n0.266939 0.514417 0.481453 O\n0.485583 0.733063 0.268545 O\n0.514419 0.266944 0.768549 O\n0.968724 0.732499 0.750979 O\n0.968724 0.267515 0.749017 O\n0.732498 0.968723 0.499015 O\n0.732484 0.031278 0.000985 O\n0.267515 0.968718 0.500981 O\n0.031279 0.732483 0.249015 O\n0.485578 0.266949 0.231455 O\n0.267501 0.031280 0.999021 O\n0.031278 0.267503 0.250984 O\n0.514421 0.733050 0.731452 O\n",
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"formula_full": "Ti4 Mn8 O16",
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{
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"created_at": "2022-09-04T14:38:42.489695Z",
"updated_at": "2022-09-04T14:38:42.489729Z",
"structure_string": "Ba1 Mo1 P2 O8\n1.0\n4.923777 -0.004587 0.328327\n2.053014 4.475347 0.328327\n0.017726 0.011359 7.827700\nBa Mo P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Mo\n0.369920 0.369920 0.290118 P\n0.630081 0.630080 0.709883 P\n0.285457 0.762146 0.687474 O\n0.686190 0.686189 0.890059 O\n0.714543 0.237854 0.312527 O\n0.235499 0.235498 0.438424 O\n0.764502 0.764502 0.561577 O\n0.237854 0.714543 0.312527 O\n0.313811 0.313811 0.109941 O\n0.762147 0.285457 0.687474 O\n",
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{
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"created_at": "2022-09-04T14:38:39.333251Z",
"updated_at": "2022-09-04T14:38:39.333278Z",
"structure_string": "Mn2 V4 Te2 O14\n1.0\n6.166377 0.001237 -2.647453\n-3.379283 5.973690 -0.515912\n-0.031891 -0.011196 7.761073\nMn V Te O\n2 4 2 14\ndirect\n0.444523 0.066152 0.176584 Mn\n0.555478 0.933848 0.823416 Mn\n0.025710 0.887081 0.670690 V\n0.509551 0.564347 0.322995 V\n0.490450 0.435652 0.677006 V\n0.974291 0.112918 0.329310 V\n0.053677 0.683928 0.280709 Te\n0.946324 0.316071 0.719292 Te\n0.783329 0.222762 0.439103 O\n0.549424 0.641019 0.853686 O\n0.264857 0.413056 0.412811 O\n0.851371 0.015368 0.751626 O\n0.745907 0.097424 0.110344 O\n0.822562 0.814909 0.363885 O\n0.177439 0.185090 0.636115 O\n0.216672 0.777238 0.560898 O\n0.348668 0.741130 0.243965 O\n0.254094 0.902576 0.889656 O\n0.450577 0.358981 0.146315 O\n0.148630 0.984632 0.248374 O\n0.651333 0.258870 0.756036 O\n0.735144 0.586943 0.587190 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Mn",
"V",
"Te",
"O"
],
"chemical_system": "Mn-O-Te-V",
"density": 4.6148839508762665,
"density_atomic": 0.07711738089265743,
"volume": 285.2793980467597,
"volume_molar": 7.809057686207527,
"formula_full": "Mn2 V4 Te2 O14",
"formula_reduced": "MnV2TeO7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 3.20088071891327,
"spacegroup": 2
}
]
}