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{
"id": "jvasp-45756",
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"structure_string": "Na6 Zn2 P2 C2 O14\n1.0\n0.000000 5.139280 -0.006815\n6.585838 0.000000 0.000000\n0.000000 0.007519 -8.994083\nNa Zn P C O\n6 2 2 2 14\ndirect\n0.241643 0.750000 0.085209 Na\n0.752735 0.000717 0.257800 Na\n0.752735 0.499283 0.257800 Na\n0.247265 0.500717 0.742200 Na\n0.247265 -0.000717 0.742200 Na\n0.758357 0.250000 0.914791 Na\n0.223541 0.250000 0.364987 Zn\n0.776459 0.750000 0.635013 Zn\n0.708431 0.250000 0.585390 P\n0.291569 0.750000 0.414610 P\n0.259756 0.250000 0.064098 C\n0.740244 0.750000 0.935902 C\n0.541318 0.750000 0.846370 O\n0.786433 0.062413 0.680152 O\n0.786433 0.437587 0.680152 O\n0.406420 0.250000 0.563496 O\n0.161284 0.750000 0.569349 O\n0.838716 0.250000 0.430651 O\n0.704205 0.750000 0.078808 O\n0.213567 0.562413 0.319848 O\n0.213567 0.937587 0.319848 O\n0.458682 0.250000 0.153630 O\n0.026838 0.250000 0.119048 O\n0.973162 0.750000 0.880952 O\n0.593580 0.750000 0.436504 O\n0.295795 0.250000 0.921192 O\n",
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{
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"created_at": "2022-09-04T14:38:00.759059Z",
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"structure_string": "Na2 V2 P2 C2 O14\n1.0\n0.000000 5.171873 -0.271637\n6.234166 0.000000 0.000000\n0.000000 0.062932 -8.865331\nNa V P C O\n2 2 2 2 14\ndirect\n0.820169 0.547414 0.214213 Na\n0.179830 0.047413 0.785787 Na\n0.233571 0.226668 0.329972 V\n0.766428 0.726669 0.670028 V\n0.297277 0.734860 0.439547 P\n0.702722 0.234859 0.560454 P\n0.365686 0.258866 0.067465 C\n0.634313 0.758867 0.932535 C\n0.476243 0.764049 0.819299 O\n0.759010 0.436546 0.660130 O\n0.774040 0.043424 0.658336 O\n0.125703 0.749215 0.585950 O\n0.414273 0.233244 0.527639 O\n0.585726 0.733244 0.472361 O\n0.523756 0.264048 0.180701 O\n0.225959 0.543424 0.341665 O\n0.240989 0.936546 0.339870 O\n0.880104 0.752932 0.874010 O\n0.119895 0.252931 0.125991 O\n0.569228 0.754938 0.067862 O\n0.874296 0.249215 0.414050 O\n0.430771 0.254938 0.932139 O\n",
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{
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"structure_string": "Li4 Ti3 Co3 Ni2 O16\n1.0\n5.696647 -0.015190 0.056707\n2.788546 4.967183 0.059999\n0.129287 0.065771 9.388334\nLi Ti Co Ni O\n4 3 3 2 16\ndirect\n0.324579 0.324669 0.892056 Li\n0.022906 0.022672 0.994469 Li\n0.016709 0.016181 0.496181 Li\n0.656086 0.656313 0.401854 Li\n0.660322 0.162469 0.212488 Ti\n0.161970 0.660351 0.212467 Ti\n0.832526 0.832619 0.709980 Ti\n0.828471 0.341361 0.713361 Co\n0.341518 0.828288 0.713365 Co\n0.174748 0.174680 0.212958 Co\n0.332012 0.331958 0.489640 Ni\n0.664404 0.664441 0.981674 Ni\n0.838102 0.838209 0.099550 O\n0.836721 0.336390 0.103026 O\n0.664584 0.664323 0.604333 O\n0.511786 0.953363 0.842546 O\n0.953336 0.511829 0.842536 O\n0.166935 0.166712 0.608289 O\n0.030685 0.471836 0.342285 O\n0.473861 0.474102 0.343705 O\n0.166005 0.675835 0.599582 O\n0.003179 0.003122 0.811460 O\n0.002832 0.002947 0.311110 O\n0.338682 0.338604 0.096492 O\n0.513145 0.513088 0.827508 O\n0.676138 0.165782 0.599541 O\n0.471675 0.030942 0.342325 O\n0.336409 0.836607 0.103062 O\n",
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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.314476 -0.000006 -0.000000\n-1.657243 2.870358 0.000006\n-0.000003 0.000062 37.499004\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333355 0.666707 0.333231 Te\n0.333359 0.666716 0.230368 Te\n0.333300 0.666597 0.093917 Mo\n0.333317 0.666634 0.469722 Mo\n0.666696 0.333389 0.281804 W\n0.666690 0.333380 0.657492 W\n0.333353 0.666702 0.702412 Se\n0.333363 0.666724 0.612501 Se\n0.666651 0.333297 0.053262 S\n0.666643 0.333281 0.428943 S\n0.666648 0.333292 0.134643 S\n0.666640 0.333274 0.510454 S\n",
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{
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"created_at": "2022-09-04T14:37:56.296882Z",
"updated_at": "2022-09-04T14:37:56.296909Z",
"structure_string": "K1 Rb2 Mo1 O3 F3\n1.0\n5.535782 -0.002443 3.227467\n1.983020 5.156666 3.039392\n0.010985 -0.015951 6.266859\nK Rb Mo O F\n1 2 1 3 3\ndirect\n0.503817 0.503818 0.496183 K\n0.762202 0.762204 0.737797 Rb\n0.262202 0.262203 0.237797 Rb\n0.019627 0.019628 0.980373 Mo\n0.180166 0.774318 0.819833 O\n0.212302 0.212304 0.787697 O\n0.774316 0.180168 0.225683 O\n0.227210 0.781833 0.218167 F\n0.776318 0.776320 0.223681 F\n0.781831 0.227212 0.772790 F\n",
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{
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"structure_string": "Sr2 Ca1 Tl1 Cu2 O7\n1.0\n3.773558 0.000000 0.000000\n0.000000 3.773558 0.000000\n0.000000 -0.000000 12.204720\nSr Ca Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.210049 Sr\n0.500000 0.500000 0.789951 Sr\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Tl\n0.000000 0.000000 0.359453 Cu\n0.000000 0.000000 0.640547 Cu\n0.500000 0.000000 0.627646 O\n0.000000 0.500000 0.627646 O\n0.500000 0.000000 0.372354 O\n0.000000 0.500000 0.372354 O\n0.000000 0.000000 0.826991 O\n0.000000 0.000000 0.173009 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Li4 Cu1 Ni3 P4 O16\n1.0\n0.000000 4.696382 -0.012353\n5.917085 0.000000 0.000000\n0.000000 -0.110604 -10.033291\nLi Cu Ni P O\n4 1 3 4 16\ndirect\n0.004294 0.250467 0.002147 Li\n0.004294 0.749532 0.002147 Li\n0.495150 0.751157 0.499101 Li\n0.495150 0.248842 0.499101 Li\n0.964127 0.500000 0.279388 Cu\n0.018638 0.000000 0.726332 Ni\n0.484192 0.000000 0.222613 Ni\n0.518410 0.500000 0.775139 Ni\n0.916458 0.000000 0.406936 P\n0.584176 0.000000 0.906147 P\n0.423205 0.500000 0.093024 P\n0.077617 0.500000 0.594794 P\n0.770601 0.794722 0.334503 O\n0.751390 0.500000 0.597516 O\n0.750971 0.500000 0.096507 O\n0.724756 0.207974 0.834088 O\n0.724756 0.792026 0.834088 O\n0.710607 0.000000 0.049758 O\n0.299517 0.500000 0.948313 O\n0.221387 0.291907 0.666150 O\n0.287213 0.289256 0.162225 O\n0.258015 0.000000 0.902883 O\n0.242353 0.000000 0.402651 O\n0.221387 0.708092 0.666150 O\n0.770601 0.205277 0.334503 O\n0.196857 0.500000 0.450709 O\n0.287213 0.710743 0.162225 O\n0.796673 0.000000 0.550860 O\n",
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"structure_string": "Li4 Mn3 Co2 Ni3 O16\n1.0\n-5.694845 -0.000324 0.000061\n2.847107 4.895283 -0.037695\n-0.000079 -0.178659 -9.158331\nLi Mn Co Ni O\n4 3 2 3 16\ndirect\n0.669951 0.339923 0.896114 Li\n0.998798 0.997616 0.995031 Li\n0.995223 0.990468 0.497176 Li\n0.332732 0.665482 0.398398 Li\n0.339090 0.169725 0.213506 Mn\n0.830616 0.169726 0.213506 Mn\n0.169207 0.338435 0.713245 Mn\n0.665572 0.331166 0.487192 Co\n0.336710 0.673443 0.983068 Co\n0.659377 0.829147 0.712623 Ni\n0.830638 0.661296 0.212354 Ni\n0.169749 0.829146 0.712622 Ni\n0.167623 0.335264 0.102155 O\n0.175961 0.846179 0.095145 O\n0.332871 0.665759 0.608718 O\n0.476455 0.518436 0.842623 O\n0.041959 0.518434 0.842623 O\n0.831913 0.663847 0.593580 O\n0.957825 0.472332 0.345799 O\n0.518175 0.036374 0.339072 O\n0.838788 0.168384 0.597651 O\n-0.001631 -0.003241 0.805842 O\n-0.000508 -0.000990 0.308112 O\n0.666811 0.333637 0.107162 O\n0.481546 0.963113 0.845918 O\n0.329576 0.168384 0.597650 O\n0.514487 0.472330 0.345800 O\n0.670193 0.846180 0.095146 O\n",
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{
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"structure_string": "Li4 Dy2 P2 C2 O14\n1.0\n9.545472 0.000000 0.343865\n0.000000 6.593651 0.000000\n0.477684 0.000000 4.666770\nLi Dy P C O\n4 2 2 2 14\ndirect\n0.163051 0.997016 0.209214 Li\n0.163051 0.502984 0.209214 Li\n0.836949 0.497016 0.790785 Li\n0.836949 0.002984 0.790785 Li\n0.373804 0.750000 0.735575 Dy\n0.626196 0.250000 0.264424 Dy\n0.385506 0.250000 0.756337 P\n0.614494 0.750000 0.243662 P\n0.074695 0.750000 0.718488 C\n0.925305 0.250000 0.281511 C\n0.822983 0.250000 0.502246 O\n0.690682 0.940865 0.112930 O\n0.690682 0.559135 0.112930 O\n0.545479 0.250000 0.800374 O\n0.607802 0.750000 0.575834 O\n0.392198 0.250000 0.424165 O\n0.114650 0.750000 0.971092 O\n0.309318 0.440865 0.887069 O\n0.309318 0.059135 0.887069 O\n0.177017 0.750000 0.497753 O\n0.885350 0.250000 0.028907 O\n0.055050 0.250000 0.320432 O\n0.454521 0.750000 0.199625 O\n0.944950 0.750000 0.679567 O\n",
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{
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"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n0.000000 4.942839 0.115693\n6.378307 0.000000 0.000000\n0.000000 -0.653872 -8.335854\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.208772 0.750000 0.103493 Li\n0.734817 0.982330 0.269846 Li\n0.734817 0.517671 0.269846 Li\n0.265184 0.482330 0.730154 Li\n0.265184 0.017671 0.730154 Li\n0.791229 0.250000 0.896507 Li\n0.208503 0.250000 0.335745 Mg\n0.791498 0.750000 0.664255 Mg\n0.731626 0.250000 0.588275 P\n0.268374 0.750000 0.411725 P\n0.318515 0.250000 0.040632 C\n0.681485 0.750000 0.959368 C\n0.497580 0.750000 0.835976 O\n0.835380 0.060537 0.693392 O\n0.835380 0.439464 0.693392 O\n0.414528 0.250000 0.563689 O\n0.162063 0.750000 0.577971 O\n0.837937 0.250000 0.422029 O\n0.066775 0.250000 0.068571 O\n0.164620 0.560537 0.306608 O\n0.164620 0.939464 0.306608 O\n0.502420 0.250000 0.164023 O\n0.609783 0.750000 0.104524 O\n0.390218 0.250000 0.895476 O\n0.585473 0.750000 0.436311 O\n0.933226 0.750000 0.931428 O\n",
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"created_at": "2022-09-04T14:38:03.440113Z",
"updated_at": "2022-09-04T14:38:03.440138Z",
"structure_string": "Na4 Tb2 P2 C2 O14\n1.0\n0.000000 5.034325 -0.005768\n6.990519 0.000000 0.000000\n0.000000 -0.149542 -9.413625\nTb Na P C O\n2 4 2 2 14\ndirect\n0.771580 0.750000 0.377073 Tb\n0.228419 0.250000 0.622927 Tb\n0.234750 0.488079 0.207315 Na\n0.234750 0.011922 0.207315 Na\n0.765249 0.511922 0.792685 Na\n0.765249 0.988079 0.792685 Na\n0.697042 0.250000 0.410360 P\n0.302957 0.750000 0.589640 P\n0.733264 0.750000 0.083915 C\n0.266735 0.250000 0.916084 C\n0.470149 0.250000 0.828735 O\n0.180287 0.931416 0.654280 O\n0.180287 0.568584 0.654280 O\n0.750260 0.250000 0.575720 O\n0.610709 0.750000 0.608377 O\n0.389291 0.250000 0.391623 O\n0.965505 0.750000 0.148186 O\n0.819712 0.431416 0.345720 O\n0.819712 0.068584 0.345720 O\n0.529851 0.750000 0.171265 O\n0.034494 0.250000 0.851814 O\n0.297266 0.250000 0.049072 O\n0.249740 0.750000 0.424280 O\n0.702733 0.750000 0.950928 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Tb",
"Na",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-Tb",
"density": 3.6076762134938343,
"density_atomic": 0.07244289112078678,
"volume": 331.29544705751584,
"volume_molar": 8.312949230531201,
"formula_full": "Na4 Tb2 P2 C2 O14",
"formula_reduced": "Na2TbPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.4268697,
"spacegroup": 11
}
]
}