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{
"id": "jvasp-34688",
"created_at": "2022-09-04T14:38:12.277492Z",
"updated_at": "2022-09-04T14:38:12.277509Z",
"structure_string": "Cu4 Si2 Ni1 S7\n1.0\n5.303298 -0.000297 0.000172\n-2.651370 5.782082 0.002961\n-0.000266 -1.238306 8.098037\nCu Si Ni S\n4 2 1 7\ndirect\n0.120401 0.279968 0.432879 Cu\n0.840346 0.720017 0.567141 Cu\n0.705549 0.420153 0.139301 Cu\n0.285314 0.579839 0.860690 Cu\n0.582659 0.148893 0.717771 Si\n0.433791 0.851116 0.282230 Si\n0.000542 0.999989 -0.000009 Ni\n0.941819 0.428679 0.648832 S\n0.388018 0.275636 0.914110 S\n0.678367 0.874792 0.787563 S\n0.269014 -0.000012 0.500003 S\n0.803620 0.125215 0.212446 S\n0.513154 0.571317 0.351147 S\n0.112401 0.724388 0.085897 S\n",
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{
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"structure_string": "Si4 O8\n1.0\n5.171834 -0.172553 -1.496511\n-1.471588 4.961057 -1.496511\n0.070750 0.091558 6.843018\nSi O\n4 8\ndirect\n0.786716 0.792564 0.778589 Si\n0.560183 0.192539 0.620953 Si\n0.807461 0.439817 0.379048 Si\n0.207437 0.213284 0.221412 Si\n0.023323 0.417739 0.254376 O\n0.268484 0.104403 0.426609 O\n0.895596 0.731518 0.573392 O\n0.043308 0.956692 0.000000 O\n0.621241 0.502772 0.786291 O\n0.497228 0.378759 0.213709 O\n0.787007 0.212993 0.500000 O\n0.582262 -0.023322 0.745624 O\n",
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{
"id": "jvasp-36806",
"created_at": "2022-09-04T14:38:13.218951Z",
"updated_at": "2022-09-04T14:38:13.218965Z",
"structure_string": "Ag2 As2 O4\n1.0\n2.551539 3.145221 1.959806\n-0.030194 0.044610 -5.196979\n-5.608525 3.204289 2.159485\nAg As O\n2 2 4\ndirect\n0.366661 0.768135 0.168154 Ag\n0.598526 0.231863 0.831845 Ag\n0.263647 0.671868 0.667567 As\n0.591778 0.328131 0.332431 As\n0.201971 0.446749 0.821830 O\n0.755221 0.553250 0.178169 O\n0.824982 0.581022 0.598681 O\n0.243958 0.418976 0.401318 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.28719825233319,
"density_atomic": 0.05929598146750764,
"volume": 134.91639402888967,
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"formula_full": "Ag2 As2 O4",
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"formula_anonymous": "ABC2",
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"spacegroup": 5
},
{
"id": "jvasp-11697",
"created_at": "2022-09-04T14:38:13.933534Z",
"updated_at": "2022-09-04T14:38:13.933555Z",
"structure_string": "Li1 Fe1 As2 O7\n1.0\n4.766116 -0.010489 -0.738180\n-1.011159 5.147750 -1.134507\n-0.015573 0.004048 5.367379\nLi Fe As O\n1 1 2 7\ndirect\n0.000001 0.252463 0.747542 Li\n-0.000001 0.874417 0.125583 Fe\n0.592029 0.320100 0.245009 As\n0.407971 0.754988 0.679901 As\n0.500001 0.452835 0.547164 O\n0.274225 0.162650 0.042810 O\n0.167554 0.640566 0.852468 O\n0.832449 0.147533 0.359434 O\n0.725776 0.957186 0.837350 O\n0.739967 0.558450 0.115070 O\n0.260034 0.884931 0.441548 O\n",
"nsites": 11,
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"elements": [
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"density_atomic": 0.08358913524342709,
"volume": 131.59604974935985,
"volume_molar": 7.204453955005524,
"formula_full": "Li1 Fe1 As2 O7",
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"formula_anonymous": "ABC2D7",
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{
"id": "jvasp-43383",
"created_at": "2022-09-04T14:38:14.283889Z",
"updated_at": "2022-09-04T14:38:14.283918Z",
"structure_string": "Zr8 N8 O4\n1.0\n5.562541 -0.037658 0.025577\n0.024312 3.159840 9.813306\n2.813884 -4.798473 0.025577\nZr N O\n8 8 4\ndirect\n0.414734 0.712971 0.145877 Zr\n0.323692 0.038507 0.381807 Zr\n0.168974 0.463014 0.666023 Zr\n0.046989 0.786988 0.868012 Zr\n0.906699 0.211494 0.137801 Zr\n0.563628 0.287477 0.859748 Zr\n0.677728 0.962524 0.648894 Zr\n0.817092 0.537031 0.372296 Zr\n0.881322 0.367864 0.944870 N\n0.833035 0.630386 0.746006 N\n0.587038 0.375714 0.545187 N\n0.672992 0.882138 0.250814 N\n0.080527 0.874287 0.537247 N\n0.623868 0.122445 0.042777 N\n0.134379 0.619615 0.036578 N\n0.329669 0.127556 0.753687 N\n0.379851 0.866138 0.931038 O\n0.185099 0.383863 0.254011 O\n0.440632 0.625001 0.434368 O\n0.932036 0.125001 0.442964 O\n",
"nsites": 20,
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"elements": [
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{
"id": "jvasp-44619",
"created_at": "2022-09-04T14:38:14.982496Z",
"updated_at": "2022-09-04T14:38:14.982506Z",
"structure_string": "Li5 Cr2 Fe5 O12\n1.0\n5.022532 0.178713 -0.127437\n2.353194 4.440749 0.127437\n-0.665628 1.062783 9.567632\nLi Cr Fe O\n5 2 5 12\ndirect\n0.167464 0.676785 0.509155 Li\n0.324233 0.840288 0.991614 Li\n0.676785 0.167464 0.990845 Li\n0.840289 0.324234 0.508386 Li\n0.920142 0.920142 0.750000 Li\n0.249192 0.249192 0.750000 Cr\n0.749767 0.749767 0.250000 Cr\n0.418555 0.418555 0.250000 Fe\n0.511334 0.000792 0.509799 Fe\n0.580196 0.580196 0.750000 Fe\n0.079213 0.079213 0.250000 Fe\n0.000792 0.511334 0.990201 Fe\n0.804799 0.026237 0.371784 O\n0.951003 0.225451 0.866154 O\n0.225451 0.951003 0.633846 O\n0.112711 0.368446 0.367450 O\n0.368446 0.112711 0.132550 O\n0.301094 0.530619 0.870082 O\n0.530619 0.301094 0.629918 O\n0.452476 0.728905 0.368612 O\n0.728904 0.452477 0.131388 O\n0.612409 0.867875 0.866148 O\n0.867875 0.612409 0.633852 O\n0.026237 0.804799 0.128216 O\n",
"nsites": 24,
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"elements": [
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"Fe",
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],
"chemical_system": "Cr-Fe-Li-O",
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"density_atomic": 0.11539562558131412,
"volume": 207.9801541791398,
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"formula_full": "Li5 Cr2 Fe5 O12",
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"formula_anonymous": "A2B5C5D12",
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{
"id": "jvasp-110311",
"created_at": "2022-09-04T14:38:15.443323Z",
"updated_at": "2022-09-04T14:38:15.443351Z",
"structure_string": "Li1 Cr1 Co2 O6\n1.0\n5.972534 -0.057197 -1.632549\n-0.653792 2.761341 -0.020430\n-0.062232 0.030464 5.902020\nLi Cr Co O\n1 1 2 6\ndirect\n0.333326 0.671872 0.833294 Li\n0.333324 0.748226 0.333332 Cr\n0.667244 0.307824 0.657159 Co\n0.999434 0.973888 0.009520 Co\n0.020753 0.481542 0.227808 O\n0.337723 0.206099 0.564072 O\n0.328947 0.201900 0.102612 O\n0.677676 0.812581 0.873562 O\n0.645903 0.794315 0.438864 O\n0.989003 0.468403 0.793111 O\n",
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"elements": [
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],
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"formula_full": "Li1 Cr1 Co2 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-33874",
"created_at": "2022-09-04T14:38:15.638401Z",
"updated_at": "2022-09-04T14:38:15.638419Z",
"structure_string": "H6 F4\n1.0\n-4.891554 0.016539 0.016741\n2.434838 -3.365934 -0.314316\n-2.402623 1.195858 5.935786\nH F\n6 4\ndirect\n0.874066 0.470764 0.197348 H\n0.823786 0.950759 0.223011 H\n0.271116 0.386548 0.469937 H\n0.355020 0.614026 0.530459 H\n0.097094 0.049001 0.776884 H\n0.601824 0.529161 0.802516 H\n0.985141 0.717058 0.140767 F\n0.712991 0.119365 0.274485 F\n0.868814 0.879963 0.725071 F\n0.410147 0.283342 0.859513 F\n",
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"elements": [
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"density": 1.4253440942247244,
"density_atomic": 0.10462569106236648,
"volume": 95.57881910704977,
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"formula_full": "H6 F4",
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},
{
"id": "jvasp-12517",
"created_at": "2022-09-04T14:38:15.601975Z",
"updated_at": "2022-09-04T14:38:15.601983Z",
"structure_string": "Bi1 B3 O6\n1.0\n4.275199 0.070344 0.928763\n1.437654 4.026838 0.928763\n-0.037272 -0.026731 6.551424\nBi B O\n1 3 6\ndirect\n0.015987 -0.015987 -0.000000 Bi\n0.698252 0.301748 0.499999 B\n0.799888 0.698141 0.694960 B\n0.301858 0.200112 0.305039 B\n0.915277 0.505745 0.876585 O\n0.382510 0.332657 0.445858 O\n0.667343 0.617490 0.554140 O\n0.791444 0.026032 0.681251 O\n0.973967 0.208556 0.318747 O\n0.494254 0.084723 0.123414 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.9877731513748085,
"density_atomic": 0.08902252396613275,
"volume": 112.33112199564626,
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},
{
"id": "jvasp-34432",
"created_at": "2022-09-04T14:38:15.611059Z",
"updated_at": "2022-09-04T14:38:15.611069Z",
"structure_string": "Ta2 Tl3 Cu3 S8\n1.0\n-5.569318 0.000677 -0.000119\n-0.000107 -7.272029 0.023579\n2.784628 1.053155 9.653637\nTa Tl Cu S\n2 3 3 8\ndirect\n0.137245 0.808852 0.736793 Ta\n0.400483 0.191124 0.263203 Ta\n0.687009 0.705734 0.357766 Tl\n0.329015 0.294216 0.642245 Tl\n0.013806 0.500001 0.000017 Tl\n0.266485 0.000053 0.999962 Cu\n0.641745 0.819433 0.746638 Cu\n0.895142 0.180586 0.253388 Cu\n0.737935 0.129635 0.438791 S\n0.940351 0.065281 0.809221 S\n0.299132 0.870306 0.561204 S\n0.848981 0.566951 0.667551 S\n0.131042 0.934736 0.190718 S\n0.541433 0.259086 0.077065 S\n0.464323 0.740980 0.922953 S\n0.181579 0.433031 0.332489 S\n",
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],
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"volume": 391.1105693741877,
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"formula_full": "Ta2 Tl3 Cu3 S8",
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{
"id": "jvasp-42901",
"created_at": "2022-09-04T14:38:17.000243Z",
"updated_at": "2022-09-04T14:38:17.000263Z",
"structure_string": "Li3 Fe5 Co2 O12\n1.0\n4.969008 0.063323 -0.013631\n2.525005 4.280117 0.013631\n-0.858518 1.481257 9.389582\nLi Fe Co O\n3 5 2 12\ndirect\n0.326022 0.841296 0.993571 Li\n0.841294 0.326024 0.506429 Li\n0.921644 0.921646 0.750000 Li\n0.077771 0.077771 0.250000 Fe\n0.008713 0.518865 0.989977 Fe\n0.518863 0.008715 0.510023 Fe\n0.418542 0.418542 0.250000 Fe\n0.575684 0.575686 0.750000 Fe\n0.251016 0.251018 0.750000 Co\n0.751685 0.751685 0.250000 Co\n0.962050 0.234089 0.864739 O\n0.605311 0.854764 0.864287 O\n0.782526 0.045748 0.362668 O\n0.465993 0.714494 0.357994 O\n0.234088 0.962051 0.635261 O\n0.126897 0.362884 0.356823 O\n0.045747 0.782526 0.137332 O\n0.291295 0.533108 0.863897 O\n0.362883 0.126898 0.143177 O\n0.714494 0.465994 0.142006 O\n0.533107 0.291297 0.636103 O\n0.854762 0.605313 0.635713 O\n",
"nsites": 22,
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"elements": [
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],
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"volume": 197.99357612934736,
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"formula_full": "Li3 Fe5 Co2 O12",
"formula_reduced": "Li3Fe5(CoO6)2",
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"spacegroup": 5
},
{
"id": "jvasp-52117",
"created_at": "2022-09-04T14:38:17.223066Z",
"updated_at": "2022-09-04T14:38:17.223092Z",
"structure_string": "Fe1 P2 O7\n1.0\n5.021975 -0.015420 -0.726031\n1.029412 4.915361 0.726031\n0.007619 -0.009410 4.487898\nFe P O\n1 2 7\ndirect\n0.112243 0.112243 -0.000000 Fe\n0.263469 0.667525 0.592671 P\n0.667524 0.263469 0.407330 P\n0.550367 0.550369 0.500001 O\n0.145356 0.431351 0.728229 O\n0.073023 0.811467 0.294273 O\n0.337690 0.854245 0.818831 O\n0.811466 0.073021 0.705728 O\n0.854244 0.337690 0.181169 O\n0.431349 0.145356 0.271771 O\n",
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"volume": 110.92264081105148,
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"formula_full": "Fe1 P2 O7",
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"formula_anonymous": "AB2C7",
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}
]
}