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{
"id": "jvasp-101000",
"created_at": "2022-09-04T14:36:36.739354Z",
"updated_at": "2022-09-04T14:36:36.739373Z",
"structure_string": "Mg2 Ge2\n1.0\n5.680706 0.069162 1.602349\n4.707774 3.179947 1.602349\n0.051358 0.016063 4.501190\nMg Ge\n2 2\ndirect\n0.141510 0.141508 0.754637 Mg\n0.858491 0.858491 0.245364 Mg\n0.397162 0.397160 0.719801 Ge\n0.602839 0.602839 0.280199 Ge\n",
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{
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"structure_string": "Y2 Ni2 Ge2\n1.0\n4.324441 -0.002139 3.423575\n2.358260 3.624832 3.423575\n-0.015768 -0.008548 6.889139\nY Ni Ge\n2 2 2\ndirect\n0.551365 0.551365 0.689539 Y\n0.448634 0.448634 0.310461 Y\n0.168156 0.168156 0.280524 Ni\n0.831844 0.831843 0.719476 Ni\n0.829276 0.829276 0.103254 Ge\n0.170724 0.170723 0.896745 Ge\n",
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{
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"structure_string": "Cr2 Ag1 S4\n1.0\n6.464654 -0.020542 2.838335\n5.541618 3.329061 2.838335\n0.025751 0.007096 5.918457\nCr Ag S\n2 1 4\ndirect\n0.757579 0.757580 0.225188 Cr\n0.242419 0.242421 0.774814 Cr\n0.499999 0.500001 0.500001 Ag\n0.363421 0.363424 0.973902 S\n0.636577 0.636578 0.026100 S\n0.849117 0.849120 0.489341 S\n0.150881 0.150882 0.510661 S\n",
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"formula_full": "Cr2 Ag1 S4",
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"formula_anonymous": "AB2C4",
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{
"id": "jvasp-8279",
"created_at": "2022-09-04T14:36:36.837764Z",
"updated_at": "2022-09-04T14:36:36.837796Z",
"structure_string": "Cr2 N4\n1.0\n3.453337 0.000000 1.387876\n0.723080 4.003012 3.191084\n-0.008365 0.715485 5.011079\nCr N\n2 4\ndirect\n0.353753 0.965635 0.326859 Cr\n0.646247 0.034365 0.673141 Cr\n0.143834 0.131352 0.580978 N\n0.856165 0.868649 0.419021 N\n0.396857 0.342817 0.863467 N\n0.603143 0.657184 0.136533 N\n",
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"elements": [
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"density": 4.275301275992199,
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"volume": 62.15183065352473,
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"spacegroup": 12
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{
"id": "jvasp-10486",
"created_at": "2022-09-04T14:36:36.924750Z",
"updated_at": "2022-09-04T14:36:36.924775Z",
"structure_string": "K6 Al2 O6\n1.0\n6.421075 -0.006231 -0.751407\n-1.086341 5.798539 -2.767595\n-0.005524 0.024568 6.516298\nK Al O\n6 2 6\ndirect\n0.647255 0.371157 0.371156 K\n0.352746 0.628844 0.628843 K\n0.500000 0.194906 0.805095 K\n0.500000 0.805095 0.194905 K\n0.000001 0.267129 0.732871 K\n0.000000 0.732871 0.267129 K\n0.854295 0.836653 0.836652 Al\n0.145705 0.163348 0.163347 Al\n0.737163 0.848413 0.583607 O\n0.262837 0.416393 0.151588 O\n0.262837 0.151588 0.416393 O\n0.737163 0.583608 0.848412 O\n0.146738 0.900570 0.900569 O\n0.853262 0.099431 0.099430 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 2.6277206066816907,
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"volume": 243.0087491796819,
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"formula_full": "K6 Al2 O6",
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{
"id": "jvasp-106309",
"created_at": "2022-09-04T14:36:37.138398Z",
"updated_at": "2022-09-04T14:36:37.138427Z",
"structure_string": "Ni1 H6 Cl2\n1.0\n4.459344 0.244684 0.761082\n0.941929 4.365591 0.761082\n-0.083870 -0.071587 5.855769\nNi H Cl\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Ni\n0.245895 0.091495 0.787316 H\n0.754105 0.908504 0.212684 H\n0.908504 0.754104 0.212684 H\n0.091495 0.245894 0.787316 H\n0.481955 0.481954 0.443933 H\n0.518045 0.518044 0.556067 H\n0.803308 0.803307 0.765927 Cl\n0.196691 0.196691 0.234073 Cl\n",
"nsites": 9,
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"elements": [
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"H",
"Cl"
],
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"density_atomic": 0.07957329674788143,
"volume": 113.10326915969607,
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"formula_full": "Ni1 H6 Cl2",
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{
"id": "jvasp-76783",
"created_at": "2022-09-04T14:36:38.209869Z",
"updated_at": "2022-09-04T14:36:38.209894Z",
"structure_string": "K1 Hg2 Bi1\n1.0\n-12.106087 1.134565 -5.136716\n-7.879295 -1.128840 0.054722\n-6.018140 4.135296 -3.168888\nK Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 K\n0.918239 0.829982 0.829984 Hg\n0.081762 0.170017 0.170018 Hg\n0.500000 -0.000000 0.000000 Bi\n",
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"density": 8.10622440887483,
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"volume": 132.998962439232,
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"formula_full": "K1 Hg2 Bi1",
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{
"id": "jvasp-101224",
"created_at": "2022-09-04T14:36:38.783673Z",
"updated_at": "2022-09-04T14:36:38.783683Z",
"structure_string": "Ca2 Zn2 Ag2\n1.0\n4.592053 0.044011 3.596681\n2.271060 3.991388 3.596681\n0.038196 0.022459 7.295877\nCa Zn Ag\n2 2 2\ndirect\n0.452243 0.452243 0.301174 Ca\n0.547757 0.547758 0.698826 Ca\n0.158218 0.158217 0.893209 Zn\n0.841782 0.841783 0.106791 Zn\n0.829127 0.829128 0.727846 Ag\n0.170873 0.170873 0.272154 Ag\n",
"nsites": 6,
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"elements": [
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{
"id": "jvasp-78789",
"created_at": "2022-09-04T14:36:37.643693Z",
"updated_at": "2022-09-04T14:36:37.643732Z",
"structure_string": "Ho1 Hg2\n1.0\n4.419721 -0.540090 -0.660683\n-2.677593 4.637726 -0.000000\n-0.296310 -0.171076 3.967647\nHo Hg\n1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.666598 0.333299 0.664958 Hg\n0.333403 0.666701 0.335044 Hg\n",
"nsites": 3,
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"density": 12.638738336776653,
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{
"id": "jvasp-99514",
"created_at": "2022-09-04T14:36:37.762457Z",
"updated_at": "2022-09-04T14:36:37.762474Z",
"structure_string": "Ce2 Mg2 S6\n1.0\n6.354617 0.023529 1.900025\n-2.855430 5.676991 1.900025\n0.014868 0.024221 6.794679\nCe Mg S\n2 2 6\ndirect\n0.802068 0.802068 0.257408 Ce\n0.197932 0.197932 0.742590 Ce\n0.325906 0.674094 -0.000001 Mg\n0.674095 0.325906 -0.000001 Mg\n0.243687 0.935332 0.186251 S\n0.756314 0.064667 0.813747 S\n0.064668 0.756313 0.813747 S\n0.935333 0.243687 0.186251 S\n0.561235 0.561234 0.713490 S\n0.438766 0.438766 0.286508 S\n",
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{
"id": "jvasp-47561",
"created_at": "2022-09-04T14:36:37.544555Z",
"updated_at": "2022-09-04T14:36:37.544575Z",
"structure_string": "Li3 Mn1 Co2 O6\n1.0\n5.764866 -2.735751 -0.001436\n0.000000 -1.488377 2.433395\n-3.331815 -3.975739 -2.431746\nLi Mn Co O\n3 1 2 6\ndirect\n0.993482 0.003257 0.503278 Li\n0.333334 0.333331 0.833333 Li\n0.673186 0.663405 0.163388 Li\n0.333334 0.333332 0.333333 Mn\n-0.000020 0.000009 0.999110 Co\n0.666689 0.666654 0.667557 Co\n0.013881 0.493059 0.235890 O\n0.342729 0.828634 0.570477 O\n0.682009 0.158994 0.900230 O\n0.323940 0.838029 0.096191 O\n0.652788 0.173604 0.430777 O\n0.984660 0.507667 0.766438 O\n",
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"density": 4.86649346188655,
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"volume": 98.8250978661695,
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"formula_full": "Li3 Mn1 Co2 O6",
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{
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"structure_string": "Na1 Cu1 O2\n1.0\n2.687678 -0.000000 0.704048\n1.343886 3.219093 0.351846\n0.018570 -0.048031 5.411186\nNa Cu O\n1 1 2\ndirect\n0.500001 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Cu\n0.339005 0.093500 0.228489 O\n0.660997 0.906499 0.771512 O\n",
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}
]
}