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"results": [
{
"id": "mp-1025182",
"created_at": "2022-09-04T14:42:50.152405Z",
"structure_string": "V2 Fe1 Se4\n1.0\n1.677877 6.608873 0.000000\n-1.677877 6.608873 0.000000\n0.000000 2.752471 5.539771\nV Fe Se\n2 1 4\ndirect\n0.745003 0.745003 0.315397 V\n0.254997 0.254997 0.684603 V\n0.000000 0.000000 0.000000 Fe\n0.895015 0.895015 0.443182 Se\n0.104985 0.104985 0.556818 Se\n0.639591 0.639591 0.025038 Se\n0.360409 0.360409 0.974962 Se\n",
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"V",
"Fe",
"Se"
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"chemical_system": "Fe-Se-V",
"density": 6.400620979274316,
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"volume": 122.8596674038315,
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"formula_full": "V2 Fe1 Se4",
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{
"id": "mp-567856",
"created_at": "2022-09-04T14:42:51.241438Z",
"structure_string": "Mn3 As3 Rh3\n1.0\n3.253965 -5.636032 0.000000\n3.253965 5.636032 0.000000\n0.000000 0.000000 3.660018\nMn As Rh\n3 3 3\ndirect\n0.404788 0.404788 0.500000 Mn\n0.595212 0.000000 0.500000 Mn\n0.000000 0.595212 0.500000 Mn\n0.000000 0.000000 0.500000 As\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.736511 0.736511 0.000000 Rh\n0.263489 0.000000 0.000000 Rh\n0.000000 0.263489 0.000000 Rh\n",
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"spacegroup": 189
},
{
"id": "mp-1355579",
"created_at": "2022-09-04T14:42:50.138244Z",
"structure_string": "Fe12 O24\n1.0\n2.979946 -5.161418 0.000000\n2.979946 5.161418 0.000000\n0.000000 0.000000 14.363185\nFe O\n12 24\ndirect\n0.990639 0.495319 0.167437 Fe\n0.504681 0.009361 0.167437 Fe\n0.656461 0.828230 0.499339 Fe\n0.504681 0.495319 0.167437 Fe\n0.171770 0.343539 0.499339 Fe\n0.000000 0.000000 0.666226 Fe\n0.000000 0.000000 0.282252 Fe\n0.335243 0.167622 0.834541 Fe\n0.171770 0.828230 0.499339 Fe\n0.832378 0.664757 0.834541 Fe\n0.832378 0.167622 0.834541 Fe\n0.333333 0.666667 0.955225 Fe\n0.368278 0.184139 0.099857 O\n0.666667 0.333333 0.244738 O\n0.815861 0.631722 0.099857 O\n0.815861 0.184139 0.099857 O\n0.025740 0.512870 0.437561 O\n0.174745 0.825255 0.237222 O\n0.333333 0.666667 0.576675 O\n0.174745 0.349490 0.237222 O\n0.333333 0.666667 0.089733 O\n0.487130 0.974260 0.437561 O\n0.487130 0.512870 0.437561 O\n0.650510 0.825255 0.237222 O\n0.713453 0.856727 0.746896 O\n0.858256 0.141744 0.576522 O\n0.858256 0.716513 0.576522 O\n0.000000 0.000000 0.902729 O\n0.000000 0.000000 0.418263 O\n0.143273 0.286547 0.746896 O\n0.143273 0.856727 0.746896 O\n0.283487 0.141744 0.576522 O\n0.500365 0.499635 0.903271 O\n0.500365 0.000729 0.903271 O\n0.666667 0.333333 0.766945 O\n0.999271 0.499635 0.903271 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 3.9617154738142726,
"density_atomic": 0.08147874377915504,
"volume": 441.8330269987544,
"volume_molar": 7.39105744723161,
"formula_full": "Fe12 O24",
"formula_reduced": "FeO2",
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"energy": -261.5259633,
"energy_per_atom": -7.2646100916666665,
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"updated_at": "2021-11-28T01:35:50.534000Z",
"spacegroup": 156
},
{
"id": "mp-757958",
"created_at": "2022-09-04T14:42:52.137507Z",
"structure_string": "Li4 Ti2 Nb3 V3 O16\n1.0\n2.992397 5.267004 0.000000\n-2.992397 5.267004 0.000000\n0.000000 0.073676 9.828073\nLi Ti Nb V O\n4 2 3 3 16\ndirect\n0.667634 0.667634 0.901244 Li\n0.004335 0.004335 0.991095 Li\n0.008400 0.008400 0.492007 Li\n0.334798 0.334798 0.388482 Li\n0.657739 0.657739 0.495178 Ti\n0.327190 0.327190 0.000320 Ti\n0.826678 0.826678 0.223015 Nb\n0.635358 0.182312 0.715820 Nb\n0.182312 0.635358 0.715820 Nb\n0.818814 0.349589 0.211661 V\n0.349589 0.818814 0.211661 V\n0.172445 0.172445 0.711648 V\n0.821365 0.340182 0.594752 O\n0.525010 0.525010 0.351161 O\n0.676622 0.676622 0.097836 O\n0.998772 0.998772 0.306451 O\n0.001199 0.001199 0.806202 O\n0.340182 0.821365 0.594752 O\n0.964829 0.523003 0.342994 O\n0.523003 0.964829 0.342994 O\n0.169499 0.169499 0.092716 O\n0.829520 0.829520 0.593097 O\n0.488505 0.040990 0.847065 O\n0.040990 0.488505 0.847065 O\n0.327768 0.327768 0.581247 O\n0.656928 0.162134 0.097233 O\n0.486952 0.486952 0.857107 O\n0.162134 0.656928 0.097233 O\n",
"nsites": 28,
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"elements": [
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"Ti",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-Ti-V",
"density": 4.347162560438356,
"density_atomic": 0.09038092945490114,
"volume": 309.79986783574316,
"volume_molar": 6.663065755486578,
"formula_full": "Li4 Ti2 Nb3 V3 O16",
"formula_reduced": "Li4Ti2Nb3V3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -238.0447197,
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"updated_at": "2021-11-28T01:36:05.509000Z",
"spacegroup": 8
},
{
"id": "mp-1211222",
"created_at": "2022-09-04T14:42:50.145432Z",
"structure_string": "Na8 Al12 Si12 H4 N4 O48\n1.0\n5.375566 0.000000 0.000000\n0.000000 15.562973 0.000000\n0.000000 0.000000 17.697073\nNa Al Si H N O\n8 12 12 4 4 48\ndirect\n0.691742 0.724643 0.404710 Na\n0.191742 0.275357 0.595290 Na\n0.691742 0.775357 0.904710 Na\n0.191742 0.224643 0.095290 Na\n0.195716 0.769908 0.089768 Na\n0.695716 0.230092 0.910232 Na\n0.195716 0.730092 0.589768 Na\n0.695716 0.269908 0.410232 Na\n0.722129 0.756618 0.191335 Al\n0.222129 0.243382 0.808665 Al\n0.722129 0.743382 0.691335 Al\n0.222129 0.256618 0.308665 Al\n0.759420 0.395030 0.039635 Al\n0.259420 0.604970 0.960365 Al\n0.759420 0.104970 0.539635 Al\n0.259420 0.895030 0.460365 Al\n0.745906 0.398549 0.544458 Al\n0.245906 0.601451 0.455542 Al\n0.745906 0.101451 0.044458 Al\n0.245906 0.898549 0.955542 Al\n0.788963 0.453628 0.175059 Si\n0.288963 0.546372 0.824941 Si\n0.788963 0.046372 0.675059 Si\n0.288963 0.953628 0.324941 Si\n0.748799 0.891647 0.053448 Si\n0.248799 0.108353 0.946552 Si\n0.748799 0.608353 0.553448 Si\n0.248799 0.391647 0.446552 Si\n0.758327 0.612596 0.062492 Si\n0.258327 0.387404 0.937508 Si\n0.758327 0.887404 0.562492 Si\n0.258327 0.112596 0.437508 Si\n0.563055 0.473871 0.220147 H\n0.063055 0.526129 0.779853 H\n0.563055 0.026129 0.720147 H\n0.063055 0.973871 0.279853 H\n0.564116 0.994846 0.280622 N\n0.064116 0.005154 0.719378 N\n0.564116 0.505154 0.780622 N\n0.064116 0.494846 0.219378 N\n0.812320 0.840905 0.131988 O\n0.312320 0.159095 0.868012 O\n0.812320 0.659095 0.631988 O\n0.312320 0.340905 0.368012 O\n0.399639 0.778111 0.203501 O\n0.899639 0.221889 0.796499 O\n0.399639 0.721889 0.703501 O\n0.899639 0.278111 0.296499 O\n0.765894 0.505713 0.085315 O\n0.265894 0.494287 0.914685 O\n0.765894 0.994287 0.585315 O\n0.265894 0.005713 0.414685 O\n0.761858 0.994068 0.065055 O\n0.261858 0.005932 0.934945 O\n0.761858 0.505932 0.565055 O\n0.261858 0.494068 0.434945 O\n0.477105 0.860369 0.020037 O\n0.977105 0.139631 0.979963 O\n0.477105 0.639631 0.520037 O\n0.977105 0.360369 0.479963 O\n0.807897 0.663275 0.140303 O\n0.307897 0.336725 0.859697 O\n0.807897 0.836725 0.640303 O\n0.307897 0.163275 0.359697 O\n0.974625 0.627757 0.000058 O\n0.474625 0.372243 0.999942 O\n0.974625 0.872243 0.500058 O\n0.474625 0.127757 0.499942 O\n0.963128 0.858336 0.992431 O\n0.463128 0.141664 0.007569 O\n0.963128 0.641664 0.492431 O\n0.463128 0.358336 0.507569 O\n0.489597 0.631556 0.024631 O\n0.989597 0.368444 0.975369 O\n0.489597 0.868444 0.524631 O\n0.989597 0.131556 0.475369 O\n0.810595 0.360633 0.133123 O\n0.310595 0.639367 0.866877 O\n0.810595 0.139367 0.633123 O\n0.310595 0.860633 0.366877 O\n0.807930 0.158708 0.130363 O\n0.307930 0.841292 0.869637 O\n0.807930 0.341292 0.630363 O\n0.307930 0.658708 0.369637 O\n0.800939 0.760068 0.287232 O\n0.300939 0.239932 0.712768 O\n0.800939 0.739932 0.787232 O\n0.300939 0.260068 0.212768 O\n",
"nsites": 88,
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"elements": [
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"Al",
"Si",
"H",
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"O"
],
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"density": 1.8761283605284822,
"density_atomic": 0.05943803828915157,
"volume": 1480.5333845626171,
"volume_molar": 10.13179595649465,
"formula_full": "Na8 Al12 Si12 H4 N4 O48",
"formula_reduced": "Na2Al3Si3HNO12",
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"energy": -598.49644573,
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"spacegroup": 33
},
{
"id": "mp-778748",
"created_at": "2022-09-04T14:42:52.168836Z",
"structure_string": "Li24 Fe8 B8 O32\n1.0\n-5.081909 5.081909 6.451658\n5.081909 -5.081909 6.451658\n5.081909 5.081909 -6.451658\nLi Fe B O\n24 8 8 32\ndirect\n0.922567 0.093932 0.139958 Li\n0.827433 0.156068 0.360042 Li\n0.906068 0.046026 0.828634 Li\n0.532609 0.172567 0.328634 Li\n0.413500 0.267147 0.102236 Li\n0.714759 0.560865 0.132623 Li\n0.217391 0.077433 0.171366 Li\n0.843932 0.203974 0.671366 Li\n0.732853 0.835089 0.146353 Li\n0.439135 0.571758 0.153894 Li\n0.796026 0.467391 0.639958 Li\n0.953974 0.782609 0.860042 Li\n0.310865 0.678242 0.346106 Li\n0.417865 0.285241 0.846106 Li\n0.017147 0.414911 0.353647 Li\n0.688736 0.586501 0.853647 Li\n0.035241 0.689135 0.367377 Li\n0.428242 0.582135 0.867377 Li\n0.585089 0.938736 0.602236 Li\n0.336501 0.982853 0.397764 Li\n0.164911 0.311264 0.897764 Li\n0.321758 0.667865 0.632623 Li\n0.061264 0.663500 0.646353 Li\n0.332135 0.964759 0.653894 Li\n0.461380 0.919213 0.994114 Fe\n0.532734 0.538620 0.457832 Fe\n0.669213 0.175098 0.957832 Fe\n0.824902 0.782734 0.494114 Fe\n0.288620 0.330787 0.505886 Fe\n0.080787 0.074902 0.542168 Fe\n0.217266 0.711380 0.042168 Fe\n0.925098 0.467266 0.005886 Fe\n0.726523 0.396776 0.276694 B\n0.550171 0.273477 0.670253 B\n0.146776 0.370082 0.170253 B\n0.603224 0.879918 0.329747 B\n0.629918 0.800171 0.776694 B\n0.023477 0.853224 0.223306 B\n0.120082 0.449829 0.723306 B\n0.199829 0.976523 0.829747 B\n0.798540 0.263268 0.230062 O\n0.318479 0.048540 0.035272 O\n0.594270 0.360076 0.089864 O\n0.885422 0.680729 0.113017 O\n0.864578 0.569271 0.386983 O\n0.648414 0.385378 0.375591 O\n0.431521 0.201460 0.464728 O\n0.319271 0.432288 0.204693 O\n0.522405 0.135422 0.704693 O\n0.951460 0.986732 0.269938 O\n0.135378 0.259787 0.236964 O\n0.727177 0.351586 0.736964 O\n0.639924 0.729788 0.234194 O\n0.110076 0.520212 0.265806 O\n0.495593 0.405730 0.765806 O\n0.614622 0.990213 0.263036 O\n0.716793 0.681521 0.730062 O\n0.227595 0.114578 0.795307 O\n0.430729 0.817712 0.295307 O\n0.736732 0.966793 0.535272 O\n0.479788 0.745593 0.589864 O\n0.101586 0.864622 0.124409 O\n0.009787 0.272823 0.624409 O\n0.182288 0.477595 0.613017 O\n0.567712 0.772405 0.886983 O\n0.740213 0.977177 0.875591 O\n0.270212 0.504407 0.910136 O\n0.155730 0.889924 0.410136 O\n0.013268 0.283207 0.964728 O\n0.033207 0.568479 0.769938 O\n0.254407 0.844270 0.734194 O\n0.022823 0.898414 0.763036 O\n",
"nsites": 72,
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"elements": [
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"B",
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"density": 3.0192532055009718,
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"volume": 666.4768930739766,
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"formula_full": "Li24 Fe8 B8 O32",
"formula_reduced": "Li3FeBO4",
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"energy": -486.6971706,
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"spacegroup": 88
},
{
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{
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