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{
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"results": [
{
"id": "jvasp-112919",
"created_at": "2022-09-04T14:38:44.734565Z",
"updated_at": "2022-09-04T14:38:44.734588Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.845111 0.049093 0.049976\n-0.224527 14.283679 -0.244579\n-0.089562 0.037850 4.929855\nLi Mn Co O\n7 4 1 12\ndirect\n0.000029 0.168330 0.665056 Li\n0.500943 0.511245 0.499379 Li\n-0.001045 0.811281 0.307619 Li\n0.500017 0.169837 0.171496 Li\n0.001116 0.520282 0.025717 Li\n0.499094 0.819319 0.830507 Li\n0.500029 0.665838 0.165775 Li\n0.000476 0.000482 -0.003029 Mn\n0.000036 0.665612 0.665807 Mn\n0.499448 0.334354 0.838369 Mn\n0.500487 0.000419 0.496626 Mn\n0.999460 0.333439 0.336985 Co\n0.500002 0.077399 0.832338 O\n-0.001011 0.403967 0.671725 O\n0.499530 0.740836 0.509412 O\n-0.000008 0.077560 0.332034 O\n0.498963 0.403717 0.168773 O\n-0.000257 0.744658 0.970265 O\n0.499926 0.259363 0.506323 O\n0.000309 0.586932 0.361479 O\n0.500992 0.927570 0.162141 O\n-0.000065 0.258356 0.001942 O\n0.500539 0.590578 0.822083 O\n0.000980 0.928627 0.661171 O\n",
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{
"id": "jvasp-59110",
"created_at": "2022-09-04T14:37:30.216890Z",
"updated_at": "2022-09-04T14:37:30.216910Z",
"structure_string": "Ta4 Bi4 O16\n1.0\n5.014091 0.000000 0.000000\n-0.000000 5.710338 0.000000\n0.000000 0.000000 11.834443\nTa Bi O\n4 4 16\ndirect\n0.750000 0.862603 0.250000 Ta\n0.750000 0.637397 0.750000 Ta\n0.250000 0.137397 0.750000 Ta\n0.250000 0.362603 0.250000 Ta\n0.227589 0.750000 0.500000 Bi\n0.272410 0.750000 0.000000 Bi\n0.772410 0.250000 0.500000 Bi\n0.727589 0.250000 0.000000 Bi\n0.494281 0.641988 0.306024 O\n0.494281 0.858013 0.693976 O\n0.994281 0.358013 0.806023 O\n0.994281 0.141987 0.193976 O\n0.505719 0.358013 0.693976 O\n0.505719 0.141987 0.306024 O\n0.587205 0.583803 0.901722 O\n0.412795 0.416197 0.098278 O\n0.912795 0.583803 0.598278 O\n0.912795 0.916198 0.401722 O\n0.005719 0.858013 0.806023 O\n0.412795 0.083803 0.901722 O\n0.087205 0.416197 0.401722 O\n0.087205 0.083803 0.598278 O\n0.587205 0.916198 0.098278 O\n0.005719 0.641988 0.193976 O\n",
"nsites": 24,
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"elements": [
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"Bi",
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],
"chemical_system": "Bi-O-Ta",
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"density_atomic": 0.07082871986092243,
"volume": 338.8455988916053,
"volume_molar": 8.502399551798947,
"formula_full": "Ta4 Bi4 O16",
"formula_reduced": "TaBiO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.78748125,
"spacegroup": 52
},
{
"id": "jvasp-47888",
"created_at": "2022-09-04T14:36:48.699816Z",
"updated_at": "2022-09-04T14:36:48.699838Z",
"structure_string": "Li2 Mn4 O8\n1.0\n2.680792 -3.039689 4.021673\n-2.680792 3.039689 4.021673\n-3.072281 -2.643455 4.021673\nLi Mn O\n2 4 8\ndirect\n0.500000 -0.000001 0.500001 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 0.499999 0.500000 Mn\n-0.000000 -0.000001 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.242338 0.761525 0.019179 O\n0.240749 0.214194 0.026562 O\n0.240756 0.767310 0.473438 O\n0.219295 0.238483 0.519180 O\n0.780704 0.761515 0.480821 O\n0.759243 0.232688 0.526562 O\n0.759250 0.785804 0.973439 O\n0.757662 0.238474 -0.019179 O\n",
"nsites": 14,
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"elements": [
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"Mn",
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"density": 4.54529319244131,
"density_atomic": 0.10596858467012531,
"volume": 132.11462664695648,
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"formula_full": "Li2 Mn4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 74
},
{
"id": "jvasp-42237",
"created_at": "2022-09-04T14:36:21.274603Z",
"updated_at": "2022-09-04T14:36:21.274621Z",
"structure_string": "Mn6 O7 F5\n1.0\n-4.811050 4.811050 2.946316\n-0.192839 4.653739 -3.001744\n-4.653739 0.192839 -3.001744\nMn O F\n6 7 5\ndirect\n0.839336 0.681654 0.695941 Mn\n0.682703 0.331305 0.340802 Mn\n0.317299 0.659197 0.668694 Mn\n0.160665 0.304058 0.318345 Mn\n0.500001 0.997058 0.002941 Mn\n0.000001 0.024571 0.975429 Mn\n0.000001 0.320384 0.679615 O\n0.668754 0.638460 0.040695 O\n0.331247 0.959304 0.361539 O\n0.962920 0.226924 0.220395 O\n0.330356 0.352671 0.967162 O\n0.669646 0.032837 0.647328 O\n0.037081 0.779604 0.773075 O\n0.380043 0.417359 0.420028 F\n0.296126 0.895863 0.903878 F\n0.619958 0.579971 0.582640 F\n0.703876 0.096121 0.104135 F\n0.000001 0.702650 0.297350 F\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.09348503723893863,
"volume": 192.54418173887825,
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"formula_full": "Mn6 O7 F5",
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{
"id": "jvasp-55105",
"created_at": "2022-09-04T14:38:34.281539Z",
"updated_at": "2022-09-04T14:38:34.281565Z",
"structure_string": "Tm3 Al1 C1\n1.0\n5.251132 0.000000 0.000000\n0.000000 5.251132 0.000000\n-0.000000 0.000000 5.251132\nTm Al C\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"C"
],
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"density_atomic": 0.03453116239564186,
"volume": 144.79674743387858,
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"formula_full": "Tm3 Al1 C1",
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"formula_anonymous": "ABC3",
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"spacegroup": 221
},
{
"id": "jvasp-43071",
"created_at": "2022-09-04T14:36:16.589076Z",
"updated_at": "2022-09-04T14:36:16.589097Z",
"structure_string": "Li4 Ti6 Sb2 O16\n1.0\n5.970515 -0.000052 -0.000031\n-2.985304 5.170617 0.000056\n0.000078 -0.000138 10.394640\nLi Ti Sb O\n4 6 2 16\ndirect\n0.333337 0.666680 0.889469 Li\n0.999993 0.000011 0.994811 Li\n-0.000002 0.000013 0.494810 Li\n0.666667 0.333341 0.389470 Li\n0.170264 0.340540 0.218820 Ti\n0.170264 0.829745 0.218820 Ti\n0.829739 0.659481 0.718820 Ti\n0.340532 0.170276 0.718819 Ti\n0.659470 0.829745 0.218821 Ti\n0.829739 0.170277 0.718821 Ti\n0.333336 0.666678 0.505927 Sb\n0.666667 0.333344 0.005928 Sb\n0.307392 0.153707 0.105972 O\n0.846301 0.692616 0.105973 O\n0.666672 0.333348 0.612001 O\n0.510281 0.020574 0.820793 O\n0.510279 0.489731 0.820788 O\n0.692604 0.846313 0.605973 O\n0.489719 0.510289 0.320790 O\n0.020560 0.510290 0.320791 O\n0.153700 0.307405 0.605972 O\n0.000001 0.000007 0.814963 O\n-0.000001 0.000012 0.314963 O\n0.333334 0.666677 0.112001 O\n0.979441 0.489731 0.820791 O\n0.153703 0.846316 0.605973 O\n0.489717 0.979448 0.320793 O\n0.846297 0.153711 0.105974 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08725626090602122,
"volume": 320.8938786657065,
"volume_molar": 6.9016718083830195,
"formula_full": "Li4 Ti6 Sb2 O16",
"formula_reduced": "Li2Ti3SbO8",
"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-71975",
"created_at": "2022-09-04T14:35:51.406458Z",
"updated_at": "2022-09-04T14:35:51.406487Z",
"structure_string": "Ta1 Be2 Pb1\n1.0\n2.962313 -0.000000 0.000000\n-0.000000 2.962313 0.000000\n-0.000000 -0.000000 7.922201\nTa Be Pb\n1 2 1\ndirect\n0.499999 0.499999 0.500000 Ta\n0.000000 0.000000 0.697318 Be\n0.000000 0.000000 0.302682 Be\n0.499999 0.499999 0.000000 Pb\n",
"nsites": 4,
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],
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"density": 9.701783834224624,
"density_atomic": 0.05753766659937877,
"volume": 69.51967704653472,
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"formula_full": "Ta1 Be2 Pb1",
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"spacegroup": 123
},
{
"id": "jvasp-35609",
"created_at": "2022-09-04T14:37:33.577124Z",
"updated_at": "2022-09-04T14:37:33.577143Z",
"structure_string": "Ti4 In2 N2\n1.0\n1.552297 -2.688657 -0.000000\n1.552297 2.688657 0.000000\n0.000000 -0.000000 13.935118\nTi In N\n4 2 2\ndirect\n0.666668 0.333334 0.421111 Ti\n0.333334 0.666668 0.578889 Ti\n0.333334 0.666668 0.921112 Ti\n0.666668 0.333334 0.078889 Ti\n0.666668 0.333334 0.750000 In\n0.333334 0.666668 0.250000 In\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 8,
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"volume": 116.31905518647528,
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"formula_full": "Ti4 In2 N2",
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"spacegroup": 194
},
{
"id": "jvasp-118997",
"created_at": "2022-09-04T14:38:49.448142Z",
"updated_at": "2022-09-04T14:38:49.448167Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.381279 -0.020856 4.318684\n5.755791 2.755363 4.318684\n-0.080781 -0.018200 11.526611\nLi Mn Co O\n7 4 1 12\ndirect\n0.659366 0.659362 0.763187 Li\n0.024413 0.024413 0.225199 Li\n0.303800 0.303799 0.787120 Li\n0.684274 0.684271 0.224743 Li\n0.990196 0.990191 0.759212 Li\n0.338587 0.338585 0.238922 Li\n0.668242 0.668239 0.006326 Li\n0.004168 0.004168 0.997623 Mn\n-0.002719 -0.002719 0.501303 Mn\n0.329239 0.329237 0.507140 Mn\n0.671651 0.671648 0.493294 Mn\n0.331266 0.331264 -0.001568 Co\n0.491837 0.491835 0.889425 O\n0.825694 0.825690 0.393320 O\n0.148410 0.148410 0.884923 O\n0.485660 0.485658 0.393125 O\n0.833262 0.833258 0.885385 O\n0.176027 0.176026 0.378971 O\n0.826372 0.826367 0.621970 O\n0.180116 0.180116 0.117869 O\n0.515461 0.515459 0.604238 O\n0.844239 0.844234 0.105078 O\n0.173142 0.173142 0.608591 O\n0.497309 0.497306 0.114596 O\n",
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"formula_full": "Li7 Mn4 Co1 O12",
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{
"id": "jvasp-117071",
"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
"nsites": 20,
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],
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"formula_full": "Li2 Mn4 Ni2 O12",
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{
"id": "jvasp-80110",
"created_at": "2022-09-04T14:37:19.231726Z",
"updated_at": "2022-09-04T14:37:19.231747Z",
"structure_string": "Cr1 Ga1 Fe2\n1.0\n-2.837587 -2.837587 -0.000000\n-2.837587 0.000000 -2.837587\n-0.000000 -2.837587 -2.837587\nCr Ga Fe\n1 1 2\ndirect\n0.500001 0.500001 0.500001 Cr\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Fe\n0.750001 0.750001 0.750001 Fe\n",
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],
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"volume": 45.695933431676046,
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"formula_full": "Cr1 Ga1 Fe2",
"formula_reduced": "CrGaFe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.78795768125,
"spacegroup": 225
},
{
"id": "jvasp-18673",
"created_at": "2022-09-04T14:36:46.070200Z",
"updated_at": "2022-09-04T14:36:46.070223Z",
"structure_string": "Cr1 Ga1 Fe2\n1.0\n3.474879 0.000000 2.006223\n1.158293 3.276147 2.006223\n0.000000 0.000000 4.012445\nCr Ga Fe\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Ga\n0.250000 0.250000 0.250000 Fe\n0.749999 0.750001 0.750000 Fe\n",
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}
]
}