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{
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{
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"structure_string": "K14 Nb2 As8\n1.0\n8.234040 0.000000 0.000000\n0.000000 9.167959 0.000000\n0.000000 0.000000 10.180146\nK Nb As\n14 2 8\ndirect\n0.704731 0.833013 0.715549 K\n0.895044 0.089046 0.500000 K\n0.395044 0.910954 0.000000 K\n0.868568 0.038915 0.000000 K\n0.659833 0.341067 0.000000 K\n0.159833 0.658933 0.500000 K\n0.875595 0.464142 0.290446 K\n0.368568 0.961085 0.500000 K\n0.375595 0.535858 0.790447 K\n0.875595 0.464142 0.709554 K\n0.704731 0.833013 0.284451 K\n0.204731 0.166987 0.215549 K\n0.204731 0.166987 0.784451 K\n0.375595 0.535858 0.209554 K\n0.000225 0.677406 0.000000 Nb\n0.500225 0.322594 0.500000 Nb\n0.579589 0.588876 0.500000 As\n0.696162 0.683764 0.000000 As\n0.196162 0.316236 0.500000 As\n0.096269 0.811782 0.793313 As\n0.596269 0.188219 0.706688 As\n0.596269 0.188219 0.293313 As\n0.096269 0.811782 0.206687 As\n0.079589 0.411124 0.000000 As\n",
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{
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"created_at": "2022-09-04T14:38:12.783811Z",
"updated_at": "2022-09-04T14:38:12.783837Z",
"structure_string": "Ba2 Tb4 Mn4 O14\n1.0\n5.516159 0.002468 0.000015\n0.003124 5.601981 -0.000163\n0.001696 2.800567 9.906744\nTb Ba Mn O\n4 2 4 14\ndirect\n0.734436 0.541741 0.365659 Tb\n0.265565 0.458259 0.634341 Tb\n0.265574 0.092600 0.365659 Tb\n0.734426 0.907401 0.634341 Tb\n0.747020 0.742450 0.000003 Ba\n0.252980 0.257550 -0.000003 Ba\n0.753613 0.349200 0.793458 Mn\n0.246384 0.857349 0.793459 Mn\n0.246388 0.650801 0.206543 Mn\n0.753616 0.142652 0.206542 Mn\n0.000000 0.393512 0.212968 O\n-0.000000 0.606488 0.787032 O\n0.726978 0.530367 0.580492 O\n0.759587 0.222846 -0.000004 O\n0.273023 0.469634 0.419509 O\n0.500003 0.399186 0.201625 O\n0.499998 0.600815 0.798376 O\n0.000000 0.875672 0.248649 O\n0.273026 0.889139 0.580489 O\n0.726974 0.110861 0.419512 O\n0.240413 0.777153 0.000005 O\n0.500005 0.882370 0.235251 O\n-0.000000 0.124328 0.751351 O\n0.499996 0.117630 0.764750 O\n",
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{
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"structure_string": "Li8 Mn2 F14\n1.0\n6.130670 4.362614 -0.112359\n-6.130670 4.362614 0.112359\n-1.211712 0.000000 5.204478\nLi Mn F\n8 2 14\ndirect\n0.250135 0.944278 0.849021 Li\n0.055721 0.749864 0.349021 Li\n0.310540 0.579183 0.771160 Li\n0.420816 0.689459 0.271160 Li\n0.579184 0.310540 0.728841 Li\n0.689459 0.420816 0.228841 Li\n0.944279 0.250135 0.650980 Li\n0.749864 0.055721 0.150980 Li\n0.764917 0.764916 0.750000 Mn\n0.235083 0.235082 0.250000 Mn\n0.604192 0.212341 0.066759 F\n0.787658 0.395807 0.566759 F\n0.843000 0.666774 0.084252 F\n0.333225 0.156999 0.584252 F\n0.450863 0.450863 0.250000 F\n0.549136 0.549136 0.750000 F\n0.184346 0.984860 0.153546 F\n0.156999 0.333225 0.915748 F\n0.212341 0.604191 0.433242 F\n0.395808 0.787658 0.933242 F\n0.815654 0.015139 0.846454 F\n0.015140 0.815653 0.653546 F\n0.666774 0.843000 0.415748 F\n0.984860 0.184345 0.346454 F\n",
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{
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"structure_string": "Li4 V4 F16\n1.0\n4.593774 0.000000 0.000000\n-0.000000 5.638171 0.000000\n0.000000 0.000000 10.063907\nLi V F\n4 4 16\ndirect\n0.000000 0.809653 0.250000 Li\n0.000000 0.190347 0.750000 Li\n0.500000 0.309653 0.250000 Li\n0.500000 0.690347 0.750000 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.768676 0.766375 0.421796 F\n0.768676 0.233625 0.921796 F\n0.731323 0.733625 0.921796 F\n0.731323 0.266375 0.421796 F\n0.722961 0.982737 0.659249 F\n0.722961 0.017263 0.159249 F\n0.277038 0.982737 0.840751 F\n0.231323 0.233625 0.578204 F\n0.268676 0.733625 0.578204 F\n0.268676 0.266375 0.078204 F\n0.777038 0.517263 0.159249 F\n0.231323 0.766375 0.078204 F\n0.222961 0.482737 0.840751 F\n0.222961 0.517263 0.340751 F\n0.277038 0.017263 0.340751 F\n0.777038 0.482737 0.659249 F\n",
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{
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"created_at": "2022-09-04T14:38:11.219567Z",
"updated_at": "2022-09-04T14:38:11.219591Z",
"structure_string": "Li4 Mn4 F16\n1.0\n0.000000 5.880368 -0.016290\n4.660463 0.000000 0.000000\n0.000000 0.003886 -10.382970\nLi Mn F\n4 4 16\ndirect\n0.124160 0.464630 0.859731 Li\n0.124160 0.035369 0.359731 Li\n0.875841 -0.035369 0.640269 Li\n0.875841 0.535369 0.140269 Li\n0.366200 -0.014914 0.633114 Mn\n0.366200 0.514914 0.133114 Mn\n0.633801 0.485086 0.866886 Mn\n0.633801 0.014914 0.366886 Mn\n0.861063 0.208400 0.451223 F\n0.861063 0.291599 0.951223 F\n0.602327 0.720764 0.049707 F\n0.602327 0.779235 0.549707 F\n0.606508 0.304632 0.209033 F\n0.606509 0.195368 0.709033 F\n0.393492 0.804631 0.290967 F\n0.138938 0.708400 0.048777 F\n0.397674 0.220765 0.450293 F\n0.397674 0.279235 0.950293 F\n0.861821 0.696491 0.787055 F\n0.138938 0.791599 0.548777 F\n0.138180 0.303509 0.212944 F\n0.138180 0.196491 0.712944 F\n0.393493 0.695368 0.790967 F\n0.861821 0.803509 0.287056 F\n",
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{
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"created_at": "2022-09-04T14:38:11.297365Z",
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"structure_string": "S8 N8 F8\n1.0\n9.141725 -0.000000 -0.000000\n0.000000 9.141725 -0.000000\n-0.000000 0.000000 4.165396\nS N F\n8 8 8\ndirect\n0.287413 0.473812 0.415365 S\n0.712588 0.526189 0.415365 S\n0.473812 0.712588 0.584636 S\n0.526189 0.287413 0.584636 S\n0.973812 0.787413 0.915366 S\n0.212588 0.973812 0.084635 S\n0.787413 0.026189 0.084635 S\n0.026189 0.212588 0.915366 S\n0.616454 0.630031 0.666378 N\n0.130031 0.116454 0.166378 N\n0.883546 0.130031 0.833623 N\n0.116454 0.869970 0.833623 N\n0.869970 0.883546 0.166378 N\n0.383546 0.369969 0.666378 N\n0.369969 0.616454 0.333623 N\n0.630031 0.383546 0.333623 N\n0.981811 0.331577 0.204826 F\n0.018189 0.668423 0.204826 F\n0.668423 0.981811 0.795175 F\n0.831578 0.481811 0.704827 F\n0.481811 0.168423 0.295174 F\n0.518190 0.831578 0.295174 F\n0.331577 0.018189 0.795175 F\n0.168423 0.518190 0.704827 F\n",
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{
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"created_at": "2022-09-04T14:38:11.419818Z",
"updated_at": "2022-09-04T14:38:11.419842Z",
"structure_string": "Mn6 Fe2 O16\n1.0\n5.669855 0.000019 0.000077\n-2.834912 4.910210 -0.000153\n0.000172 -0.000297 8.605487\nMn Fe O\n6 2 16\ndirect\n0.167326 0.832694 0.209306 Mn\n0.167320 0.334650 0.209281 Mn\n0.665364 0.832697 0.209295 Mn\n0.334635 0.167332 0.709294 Mn\n0.832674 0.665368 0.709306 Mn\n0.832679 0.167329 0.709281 Mn\n0.333332 0.666665 0.488715 Fe\n0.666667 0.333333 0.988715 Fe\n0.829968 0.659919 0.100375 O\n0.666661 0.333335 0.595583 O\n0.522375 0.044767 0.841648 O\n0.522379 0.477636 0.841676 O\n0.659910 0.829942 0.600367 O\n0.340090 0.170032 0.100366 O\n0.477624 0.522390 0.341647 O\n0.000002 0.000039 0.319602 O\n0.170045 0.340083 0.600357 O\n0.999997 0.000037 0.819603 O\n0.955239 0.477636 0.841662 O\n0.333339 0.666674 0.095583 O\n0.044760 0.522394 0.341661 O\n0.170031 0.829949 0.600375 O\n0.477620 0.955256 0.341676 O\n0.829954 0.170039 0.100357 O\n",
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{
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"structure_string": "H8 Se4 O12\n1.0\n5.065709 0.000000 0.000000\n0.000000 5.882237 0.000000\n0.000000 0.000000 9.011356\nH Se O\n8 4 12\ndirect\n0.340686 0.932583 0.545253 H\n0.840686 0.067418 0.954748 H\n0.159314 0.432583 0.454748 H\n0.659314 0.567418 0.045252 H\n0.678658 0.806959 0.385528 H\n0.178658 0.193041 0.114472 H\n0.821342 0.306959 0.614472 H\n0.321342 0.693042 0.885529 H\n0.894817 0.755761 0.788749 Se\n0.394817 0.244239 0.711251 Se\n0.105183 0.744240 0.288749 Se\n0.605183 0.255761 0.211251 Se\n0.646508 0.547068 0.158590 O\n0.146508 0.452932 0.341410 O\n0.853492 0.047068 0.841410 O\n0.353492 0.952932 0.658591 O\n0.357278 0.877849 0.374755 O\n0.857278 0.122152 0.125245 O\n0.865354 0.822098 0.423840 O\n0.642722 0.622152 0.874755 O\n0.365354 0.177902 0.076160 O\n0.142722 0.377849 0.625245 O\n0.134646 0.677903 0.923840 O\n0.634646 0.322098 0.576161 O\n",
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"created_at": "2022-09-04T14:38:26.574496Z",
"updated_at": "2022-09-04T14:38:26.574516Z",
"structure_string": "Li4 Mn4 F16\n1.0\n4.616217 -0.000000 0.000000\n0.000000 5.711959 0.000000\n-0.000000 -0.000000 9.918404\nLi Mn F\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n-0.000000 0.293488 0.750000 Mn\n-0.000000 0.706512 0.250000 Mn\n0.500000 0.793488 0.750000 Mn\n0.500000 0.206512 0.250000 Mn\n0.760886 0.033125 0.671812 F\n0.760886 0.966875 0.171812 F\n0.739115 0.466875 0.171812 F\n0.739115 0.533125 0.671812 F\n0.705725 0.221122 0.409676 F\n0.705725 0.778878 0.909676 F\n0.294275 0.221122 0.090324 F\n0.239114 0.966875 0.328188 F\n0.260886 0.466875 0.328188 F\n0.260886 0.533125 0.828187 F\n0.794276 0.278878 0.909676 F\n0.239114 0.033125 0.828187 F\n0.205725 0.278878 0.590324 F\n0.205725 0.721122 0.090324 F\n0.294275 0.778878 0.590324 F\n0.794276 0.721122 0.409676 F\n",
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{
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"created_at": "2022-09-04T14:38:17.094320Z",
"updated_at": "2022-09-04T14:38:17.094331Z",
"structure_string": "Au4 Se4 Cl4 O12\n1.0\n4.189923 0.005270 0.117821\n0.390869 9.677312 1.665637\n0.092445 0.058945 10.675036\nAu Se Cl O\n4 4 4 12\ndirect\n0.006982 0.577249 0.189501 Au\n0.000000 0.000000 0.000000 Au\n0.993016 0.422751 0.810500 Au\n-0.000001 -0.000000 0.500000 Au\n0.694518 0.862237 0.275483 Se\n0.226910 0.714395 0.898792 Se\n0.773089 0.285604 0.101209 Se\n0.305481 0.137763 0.724518 Se\n0.276940 0.199312 0.433340 Cl\n0.723058 0.800687 0.566660 Cl\n0.346564 0.501422 0.649125 Cl\n0.653434 0.498577 0.350876 Cl\n0.374591 0.049679 0.878243 O\n0.625408 0.950321 0.121758 O\n0.653482 0.354610 0.948122 O\n0.035898 0.759349 0.249019 O\n0.087336 0.169872 0.070798 O\n0.070079 0.395848 0.129301 O\n0.912662 0.830127 0.929203 O\n0.346516 0.645389 0.051879 O\n0.964101 0.240650 0.750982 O\n0.918522 0.993740 0.317242 O\n0.929919 0.604152 0.870700 O\n0.081477 0.006259 0.682759 O\n",
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{
"id": "jvasp-44648",
"created_at": "2022-09-04T14:38:11.461343Z",
"updated_at": "2022-09-04T14:38:11.461368Z",
"structure_string": "K4 V2 P2 C2 O14\n1.0\n0.000000 5.548748 -0.058899\n6.670525 0.000000 0.000000\n0.000000 -0.080823 -9.661845\nK V P C O\n4 2 2 2 14\ndirect\n0.244198 0.475410 0.240853 K\n0.244198 0.024590 0.240853 K\n0.755803 0.524591 0.759147 K\n0.755803 0.975410 0.759147 K\n0.775680 0.750001 0.358163 V\n0.224321 0.250000 0.641837 V\n0.722187 0.250000 0.432759 P\n0.277814 0.750001 0.567240 P\n0.725686 0.750001 0.102783 C\n0.274315 0.250000 0.897216 C\n0.453166 0.250000 0.806133 O\n0.229981 0.940446 0.655130 O\n0.229981 0.559555 0.655130 O\n0.890490 0.250000 0.561091 O\n0.547369 0.750001 0.520627 O\n0.452631 0.250000 0.479373 O\n0.936182 0.750001 0.165519 O\n0.770020 0.440446 0.344870 O\n0.770020 0.059555 0.344870 O\n0.546835 0.750001 0.193867 O\n0.063819 0.250000 0.834481 O\n0.303733 0.250000 0.024844 O\n0.109511 0.750001 0.438909 O\n0.696268 0.750001 0.975156 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-K-O-P-V",
"density": 2.638303479478798,
"density_atomic": 0.06710541964834948,
"volume": 357.6462247873045,
"volume_molar": 8.97414961646562,
"formula_full": "K4 V2 P2 C2 O14",
"formula_reduced": "K2VPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.708373349999999,
"spacegroup": 11
}
]
}