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{
"id": "jvasp-116663",
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"structure_string": "Pr2 Mn3 Sb3 O14\n1.0\n6.334739 -0.026860 3.502028\n1.980434 6.017269 3.502028\n-0.016102 -0.011600 7.331903\nPr Mn Sb O\n2 3 3 14\ndirect\n0.500000 -0.000000 0.000000 Pr\n-0.000000 0.500000 0.000000 Pr\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.500000 -0.000000 0.500000 Sb\n0.434873 0.818775 0.416866 O\n0.829485 0.414446 0.825117 O\n0.414446 0.829485 0.825117 O\n0.818775 0.434873 0.416866 O\n0.825509 0.825509 0.447443 O\n0.412079 0.412079 0.848401 O\n0.181225 0.565127 0.583134 O\n0.170515 0.585554 0.174883 O\n0.585554 0.170515 0.174883 O\n0.897471 0.897472 0.855593 O\n0.174491 0.174491 0.552557 O\n0.587921 0.587921 0.151599 O\n0.565127 0.181225 0.583134 O\n0.102528 0.102528 0.144407 O\n",
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"structure_string": "Fe4 P4 O14\n1.0\n0.000000 4.592208 -0.027433\n9.920571 0.000000 0.000000\n0.000000 -0.677478 -5.352176\nFe P O\n4 4 14\ndirect\n0.882792 0.661223 0.591986 Fe\n0.117208 0.161223 0.908014 Fe\n0.117208 0.338777 0.408014 Fe\n0.882792 0.838777 0.091986 Fe\n0.352478 0.610160 0.155749 P\n0.647523 0.110160 0.344251 P\n0.647522 0.389840 0.844251 P\n0.352477 0.889840 0.655749 P\n0.603581 0.703998 0.259343 O\n0.396419 0.203998 0.240657 O\n0.396419 0.296002 0.740658 O\n0.603581 0.796002 0.759343 O\n0.212686 0.962488 0.863090 O\n0.787314 0.462488 0.636910 O\n0.881509 0.179200 0.528376 O\n0.500000 0.500000 -0.000000 O\n0.118491 0.679200 0.971624 O\n0.787314 0.037512 0.136910 O\n0.881509 0.320800 0.028376 O\n0.118491 0.820800 0.471624 O\n0.500000 0.000000 0.500000 O\n0.212686 0.537512 0.363090 O\n",
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{
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"updated_at": "2022-09-04T14:38:43.830059Z",
"structure_string": "Na2 Pr2 Ti2 Nb2 O12 F2\n1.0\n6.494643 -0.006421 -3.440972\n-2.139479 5.920342 -3.793797\n-0.001198 0.006421 7.349876\nNa Pr Ti Nb O F\n2 2 2 2 12 2\ndirect\n-0.000000 -0.000000 0.500000 Na\n-0.000000 0.500000 -0.000000 Na\n0.000000 0.000000 0.000000 Pr\n0.500000 -0.000000 0.500000 Pr\n0.499999 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 -0.000000 Nb\n-0.000000 0.500000 0.500000 Nb\n0.183601 0.418435 0.355523 O\n0.562911 0.828076 0.144476 O\n0.183600 0.828076 0.765165 O\n0.562911 0.418435 0.734834 O\n0.181819 0.431819 0.750000 O\n0.577573 0.827573 0.750000 O\n0.437088 0.581565 0.265166 O\n0.437087 0.171923 0.855523 O\n0.816399 0.171923 0.234834 O\n0.818180 0.568180 0.250000 O\n0.422426 0.172426 0.250000 O\n0.816398 0.581565 0.644477 O\n0.118533 0.868533 0.249999 F\n0.881466 0.131467 0.750000 F\n",
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{
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"structure_string": "Rb8 Fe4 O10\n1.0\n6.592969 -0.044699 2.680249\n1.667029 7.037441 0.677699\n-0.010382 -0.022350 9.474471\nRb Fe O\n8 4 10\ndirect\n0.460391 0.250000 0.079218 Rb\n0.539610 0.750000 0.920782 Rb\n0.022087 0.250000 0.955826 Rb\n0.977913 0.750000 0.044174 Rb\n0.467103 0.885510 0.361284 Rb\n0.171614 0.614490 0.361284 Rb\n0.828387 0.385510 0.638716 Rb\n0.532898 0.114490 0.638716 Rb\n0.001493 0.906349 0.693949 Fe\n0.695443 0.406349 0.306051 Fe\n0.304558 0.593651 0.693949 Fe\n0.998507 0.093651 0.306051 Fe\n0.790500 0.046217 0.847251 O\n0.209501 0.953783 0.152749 O\n0.273493 0.867365 0.711779 O\n0.362250 0.453783 0.847251 O\n0.726508 0.132635 0.288221 O\n0.985270 0.367365 0.288221 O\n0.000000 -0.000000 0.500000 O\n0.637751 0.546217 0.152749 O\n0.014730 0.632635 0.711779 O\n0.500000 0.500000 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:38:43.805656Z",
"updated_at": "2022-09-04T14:38:43.805688Z",
"structure_string": "K2 Lu2 Ta4 O14\n1.0\n6.470355 0.000217 -3.750179\n-2.081582 6.045362 -3.879427\n0.011242 -0.000217 7.478584\nK Lu Ta O\n2 2 4 14\ndirect\n-0.000000 -0.000000 0.500000 K\n0.000000 0.500000 -0.000000 K\n0.000000 0.000000 0.000000 Lu\n0.499999 -0.000000 0.499999 Lu\n0.500000 0.500000 0.499999 Ta\n0.500000 0.000000 -0.000000 Ta\n0.500000 0.500000 -0.000000 Ta\n-0.000000 0.500000 0.499999 Ta\n0.182939 0.821497 0.763756 O\n0.557741 0.419182 0.736242 O\n0.190917 0.440917 0.749999 O\n0.565676 0.815676 0.749999 O\n0.817060 0.580817 0.638558 O\n0.442258 0.178502 0.861440 O\n0.434323 0.184324 0.250000 O\n0.442258 0.580817 0.263756 O\n0.809082 0.559083 0.249999 O\n0.557741 0.821498 0.138558 O\n0.834830 0.084831 0.749999 O\n0.165169 0.915169 0.249999 O\n0.817060 0.178502 0.236243 O\n0.182939 0.419182 0.361441 O\n",
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{
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"created_at": "2022-09-04T14:38:43.786054Z",
"updated_at": "2022-09-04T14:38:43.786075Z",
"structure_string": "Tb4 La2 Ru2 O14\n1.0\n6.475670 -0.003843 0.000000\n-2.244694 6.074180 0.000000\n-0.000000 -0.000000 7.517636\nTb La Ru O\n4 2 2 14\ndirect\n0.521014 0.075312 0.250000 Tb\n0.924688 0.478986 0.750000 Tb\n0.478987 0.924688 0.750000 Tb\n0.075313 0.521014 0.250000 Tb\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 -0.000000 Ru\n0.884685 0.163837 0.250000 O\n0.836164 0.115316 0.750000 O\n0.115316 0.836164 0.750000 O\n0.163837 0.884685 0.250000 O\n0.184869 0.444184 0.961109 O\n0.555816 0.815131 0.038892 O\n0.444185 0.184869 0.961109 O\n0.555816 0.815131 0.461109 O\n0.815132 0.555816 0.038892 O\n0.410617 0.410617 0.250000 O\n0.815132 0.555816 0.461109 O\n0.444185 0.184869 0.538892 O\n0.184869 0.444184 0.538892 O\n0.589384 0.589384 0.750000 O\n",
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"updated_at": "2022-09-04T14:38:43.735921Z",
"structure_string": "Ba6 Na2 Sb2 O12\n1.0\n7.200651 -0.007917 -0.234166\n-0.241648 7.196600 -0.234166\n-0.007664 -0.007917 7.204453\nBa Na Sb O\n6 2 2 12\ndirect\n0.250000 0.600833 0.899166 Ba\n0.899167 0.249999 0.600833 Ba\n0.600833 0.899166 0.249999 Ba\n0.399167 0.100833 0.749999 Ba\n0.750000 0.399166 0.100833 Ba\n0.100834 0.750000 0.399166 Ba\n0.250000 0.250000 0.250000 Na\n0.750000 0.749999 0.749999 Na\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.499999 Sb\n0.231748 0.417987 0.551174 O\n0.917987 0.731748 0.051174 O\n0.731748 0.051174 0.917986 O\n0.051175 0.917987 0.731747 O\n0.582013 0.448825 0.768251 O\n0.948825 0.082012 0.268251 O\n0.768252 0.582013 0.448824 O\n0.082013 0.268252 0.948824 O\n0.268252 0.948825 0.082012 O\n0.551175 0.231748 0.417986 O\n0.448825 0.768252 0.582012 O\n0.417987 0.551175 0.231747 O\n",
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"updated_at": "2022-09-04T14:38:35.498193Z",
"structure_string": "Th6 Fe1 Br15\n1.0\n9.402332 -0.000036 -3.324280\n-4.701166 8.142686 -3.324194\n-0.000045 0.000029 9.972714\nTh Fe Br\n6 1 15\ndirect\n0.000002 0.240315 0.240316 Th\n0.759688 0.759687 0.999999 Th\n0.999997 0.759685 0.759684 Th\n0.240311 0.000000 0.240311 Th\n0.759687 -0.000001 0.759688 Th\n0.240313 0.240315 0.000002 Th\n-0.000001 -0.000001 -0.000001 Fe\n0.490258 0.745129 0.745129 Br\n0.745130 -0.000002 0.254866 Br\n0.745125 0.745130 0.490258 Br\n0.999999 0.254869 0.745129 Br\n0.254874 0.254869 0.509742 Br\n0.500000 0.500000 0.999998 Br\n0.745131 0.490261 0.745130 Br\n0.000000 0.745128 0.254870 Br\n0.509742 0.254870 0.254872 Br\n0.500000 -0.000000 0.500000 Br\n0.254871 0.000005 0.745135 Br\n0.745130 0.254868 0.000001 Br\n0.254872 0.509741 0.254872 Br\n0.254867 0.745131 -0.000002 Br\n0.000001 0.500000 0.500002 Br\n",
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"created_at": "2022-09-04T14:38:40.311682Z",
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"structure_string": "In2 Ni2 Ag4 F14\n1.0\n6.716110 -0.043314 -3.627355\n-2.235865 6.147241 -3.934214\n0.044358 0.043314 7.632946\nIn Ni Ag F\n2 2 4 14\ndirect\n-0.000000 0.500000 0.500000 In\n0.500000 -0.000000 0.500001 In\n0.500000 0.500000 0.500001 Ni\n0.500000 0.000000 0.000001 Ni\n0.500000 0.500000 0.000001 Ag\n0.000000 0.000000 0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n-0.000000 -0.000000 0.500000 Ag\n0.131882 0.399206 0.732675 F\n0.420691 0.250000 0.170692 F\n0.811602 0.172031 0.222824 F\n0.550792 0.327969 0.639571 F\n0.550792 0.911221 0.222824 F\n0.811601 0.588779 0.639571 F\n0.188398 0.827969 0.777177 F\n0.449208 0.088778 0.777177 F\n0.449207 0.672031 0.360431 F\n0.833468 0.100793 0.732676 F\n0.166532 0.899207 0.267326 F\n0.868117 0.600793 0.267326 F\n0.188398 0.411221 0.360430 F\n0.579308 0.750000 0.829310 F\n",
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"created_at": "2022-09-04T14:38:46.754144Z",
"updated_at": "2022-09-04T14:38:46.754163Z",
"structure_string": "Li2 Fe2 P4 O14\n1.0\n5.836435 0.042010 2.430111\n0.738866 6.259239 0.661606\n0.030158 0.076222 6.787829\nLi Fe P O\n2 2 4 14\ndirect\n0.705164 0.011892 0.825341 Li\n0.294836 0.988112 0.174659 Li\n0.097349 0.649995 0.774565 Fe\n0.902652 0.350010 0.225436 Fe\n0.347732 0.396898 0.347552 P\n0.652268 0.603106 0.652449 P\n0.213634 0.133475 0.767877 P\n0.786367 0.866530 0.232123 P\n0.950929 0.668793 0.120262 O\n0.400160 0.584030 0.794844 O\n0.599841 0.415974 0.205156 O\n0.778888 0.397703 0.539472 O\n0.635438 0.785834 0.470923 O\n0.049071 0.331213 0.879739 O\n0.383274 0.039347 0.867494 O\n0.364563 0.214171 0.529077 O\n0.935388 0.028981 0.252685 O\n0.779184 0.691755 0.769628 O\n0.616726 0.960659 0.132507 O\n0.221112 0.602302 0.460529 O\n0.220816 0.308250 0.230372 O\n0.064612 0.971024 0.747315 O\n",
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"created_at": "2022-09-04T14:38:43.456295Z",
"updated_at": "2022-09-04T14:38:43.456319Z",
"structure_string": "Sr6 Zn2 Co2 O12\n1.0\n6.594155 0.017415 -0.293067\n-0.307152 6.587021 -0.293067\n0.016578 0.017415 6.600645\nSr Zn Co O\n6 2 2 12\ndirect\n0.884659 0.615341 0.249999 Sr\n0.250001 0.884657 0.615341 Sr\n0.615343 0.249999 0.884657 Sr\n0.750001 0.115341 0.384657 Sr\n0.384658 0.750000 0.115342 Sr\n0.115343 0.384657 0.749999 Sr\n0.250000 0.250000 0.250000 Zn\n0.750001 0.749999 0.749999 Zn\n0.500001 0.499999 0.499999 Co\n0.000000 0.000000 0.000000 Co\n0.087505 0.958431 0.276401 O\n0.458432 0.587504 0.776401 O\n0.587506 0.776401 0.458431 O\n0.776403 0.458431 0.587504 O\n0.041569 0.723597 0.912494 O\n0.223598 0.541568 0.412494 O\n0.912496 0.041567 0.723597 O\n0.541569 0.412495 0.223597 O\n0.412496 0.223597 0.541568 O\n0.276403 0.087504 0.958431 O\n0.723599 0.912494 0.041568 O\n0.958432 0.276401 0.087504 O\n",
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"created_at": "2022-09-04T14:38:43.430832Z",
"updated_at": "2022-09-04T14:38:43.430860Z",
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"nsites": 22,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Ta-Y",
"density": 6.3504459607440955,
"density_atomic": 0.07516619906894298,
"volume": 292.6847475661426,
"volume_molar": 8.011767037038082,
"formula_full": "Y6 Ta2 O14",
"formula_reduced": "Y3TaO7",
"formula_anonymous": "AB3C7",
"energy_above_hull": 3.219185459090909,
"spacegroup": 63
}
]
}