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{
"id": "mp-24100",
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"structure_string": "K1 Cr1 H18 N6 Cl4 O8\n1.0\n9.501307 -3.573504 0.000000\n9.501307 3.573504 0.000000\n8.157288 0.000000 6.041806\nK Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.760597 0.366421 0.042402 H\n0.239403 0.633579 0.957598 H\n0.957598 0.239403 0.633579 H\n0.633579 0.957598 0.239403 H\n0.005671 0.362730 0.841709 H\n0.841709 0.005671 0.362730 H\n0.362730 0.841709 0.005671 H\n0.994329 0.637270 0.158291 H\n0.158291 0.994329 0.637270 H\n0.637270 0.158291 0.994329 H\n0.827140 0.435161 0.797219 H\n0.366421 0.042402 0.760597 H\n0.435161 0.797219 0.827140 H\n0.172860 0.564839 0.202781 H\n0.202781 0.172860 0.564839 H\n0.564839 0.202781 0.172860 H\n0.042402 0.760597 0.366421 H\n0.797219 0.827140 0.435161 H\n0.326250 0.910191 0.889243 N\n0.089809 0.110757 0.673750 N\n0.910191 0.889243 0.326250 N\n0.889243 0.326250 0.910191 N\n0.110757 0.673750 0.089809 N\n0.673750 0.089809 0.110757 N\n0.814987 0.814987 0.814987 Cl\n0.185013 0.185013 0.185013 Cl\n0.377436 0.377436 0.377436 Cl\n0.622564 0.622564 0.622564 Cl\n0.867313 0.867313 0.867313 O\n0.980807 0.327767 0.300395 O\n0.132687 0.132687 0.132687 O\n0.327767 0.300395 0.980807 O\n0.300395 0.980807 0.327767 O\n0.019193 0.672233 0.699605 O\n0.672233 0.699605 0.019193 O\n0.699605 0.019193 0.672233 O\n",
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"formula_full": "K1 Cr1 H18 N6 Cl4 O8",
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"updated_at": "2021-11-28T01:35:56.393000Z",
"spacegroup": 148
},
{
"id": "mp-1393717",
"created_at": "2022-09-04T14:42:46.270326Z",
"structure_string": "Li2 Mn1 V1 P2 O8 F2\n1.0\n5.260964 0.000000 0.000000\n-0.742105 5.265937 0.000000\n-1.935802 -2.817175 6.607280\nLi Mn V P O F\n2 1 1 2 8 2\ndirect\n0.270039 0.614774 0.811902 Li\n0.729961 0.385226 0.188098 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n0.684834 0.362642 0.760725 P\n0.315166 0.637358 0.239275 P\n0.371488 0.251370 0.911332 O\n0.752859 0.213482 0.608507 O\n0.695846 0.664996 0.656614 O\n0.123217 0.657134 0.119911 O\n0.876783 0.342866 0.880090 O\n0.304154 0.335004 0.343386 O\n0.247141 0.786518 0.391493 O\n0.628512 0.748630 0.088668 O\n0.864682 0.075717 0.253388 F\n0.135318 0.924283 0.746612 F\n",
"nsites": 16,
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"elements": [
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"F"
],
"chemical_system": "F-Li-Mn-O-P-V",
"density": 3.154216003109915,
"density_atomic": 0.08740902624075952,
"volume": 183.04745731784703,
"volume_molar": 6.889609710801044,
"formula_full": "Li2 Mn1 V1 P2 O8 F2",
"formula_reduced": "Li2MnVP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -79.94818053,
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"updated_at": "2021-11-28T01:35:50.677000Z",
"spacegroup": 2
},
{
"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",
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"volume_molar": 10.13179595649465,
"formula_full": "Na8 Al12 Si12 H4 N4 O48",
"formula_reduced": "Na2Al3Si3HNO12",
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},
{
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