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{
"id": "mp-1201488",
"created_at": "2022-09-04T14:42:51.667760Z",
"structure_string": "Na4 Ca2 Ni4 P8 H40 O48\n1.0\n-5.998699 0.000000 -5.557376\n5.998699 0.000000 -5.557376\n0.000000 -16.545394 5.557376\nNa Ca Ni P H O\n4 2 4 8 40 48\ndirect\n0.928943 0.841805 0.699962 Na\n0.141843 0.228981 0.300038 Na\n0.091805 0.678943 0.199962 Na\n0.478981 0.891843 0.800038 Na\n0.126614 0.626614 0.500000 Ca\n0.876614 0.876614 0.000000 Ca\n0.998195 0.254871 0.713745 Ni\n0.541126 0.284450 0.286255 Ni\n0.504871 0.748195 0.213745 Ni\n0.534450 0.291126 0.786255 Ni\n0.254302 0.036614 0.639848 P\n0.396766 0.614455 0.360152 P\n0.286614 0.004302 0.139848 P\n0.864455 0.146766 0.860152 P\n0.295188 0.386458 0.635872 P\n0.750586 0.659315 0.364128 P\n0.636458 0.045188 0.135872 P\n0.909315 0.500586 0.864128 P\n0.701497 0.285680 0.601114 H\n0.684566 0.100382 0.398886 H\n0.535680 0.451497 0.101114 H\n0.350382 0.434566 0.898886 H\n0.700328 0.094368 0.612718 H\n0.481650 0.087610 0.387282 H\n0.344368 0.450328 0.112718 H\n0.337610 0.231650 0.887282 H\n0.187640 0.800194 0.832962 H\n0.967231 0.354677 0.167038 H\n0.050194 0.937640 0.332962 H\n0.604677 0.717231 0.667038 H\n0.152443 0.635707 0.764584 H\n0.871122 0.387859 0.235416 H\n0.885707 0.902443 0.264584 H\n0.637859 0.621122 0.735416 H\n0.817469 0.547048 0.566709 H\n0.980339 0.250760 0.433291 H\n0.797048 0.567469 0.066709 H\n0.500760 0.730339 0.933291 H\n0.995648 0.521513 0.619338 H\n0.902175 0.376311 0.380662 H\n0.771513 0.745648 0.119338 H\n0.626311 0.652175 0.880662 H\n0.611956 0.819762 0.524753 H\n0.295009 0.087203 0.475247 H\n0.069762 0.361956 0.024753 H\n0.337203 0.045009 0.975247 H\n0.486286 0.873156 0.579089 H\n0.294067 0.907197 0.420911 H\n0.123156 0.236286 0.079089 H\n0.157197 0.044067 0.920911 H\n0.504526 0.446369 0.539171 H\n0.907198 0.965355 0.460829 H\n0.696369 0.254526 0.039171 H\n0.215355 0.657198 0.960829 H\n0.597387 0.361387 0.473225 H\n0.888162 0.124162 0.526775 H\n0.611387 0.347387 0.973225 H\n0.374162 0.638162 0.026775 H\n0.125984 0.405384 0.660635 O\n0.744749 0.465349 0.339365 O\n0.655384 0.875984 0.160635 O\n0.715349 0.494749 0.839365 O\n0.075821 0.044201 0.653371 O\n0.390831 0.422450 0.346629 O\n0.294201 0.825821 0.153371 O\n0.672450 0.140831 0.846629 O\n0.925860 0.108861 0.782044 O\n0.326817 0.143815 0.217956 O\n0.358861 0.675860 0.282044 O\n0.393815 0.076817 0.717956 O\n0.764856 0.210050 0.630497 O\n0.579553 0.134359 0.369503 O\n0.460050 0.514856 0.130497 O\n0.384359 0.329553 0.869503 O\n0.988489 0.470459 0.791423 O\n0.679036 0.197067 0.208577 O\n0.720459 0.738489 0.291423 O\n0.447067 0.429036 0.708577 O\n0.315002 0.479191 0.570948 O\n0.908243 0.744054 0.429052 O\n0.729191 0.065002 0.070948 O\n0.994054 0.658243 0.929052 O\n0.286634 0.185701 0.592144 O\n0.593557 0.694490 0.407856 O\n0.435701 0.036634 0.092144 O\n0.944490 0.343557 0.907856 O\n0.272498 0.875239 0.581905 O\n0.293334 0.690593 0.418095 O\n0.125239 0.022498 0.081905 O\n0.940593 0.043334 0.918095 O\n0.191471 0.757334 0.776516 O\n0.980819 0.414956 0.223484 O\n0.007334 0.941471 0.276516 O\n0.664956 0.730819 0.723484 O\n0.935888 0.601286 0.590018 O\n0.011268 0.345870 0.409982 O\n0.851286 0.685888 0.090018 O\n0.595870 0.761268 0.909982 O\n0.609244 0.877000 0.580036 O\n0.296964 0.029208 0.419964 O\n0.127000 0.359244 0.080036 O\n0.279208 0.046964 0.919964 O\n0.616469 0.415385 0.530914 O\n0.884471 0.085555 0.469086 O\n0.665385 0.366469 0.030914 O\n0.335555 0.634471 0.969086 O\n",
"nsites": 106,
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"elements": [
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"Ca",
"Ni",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Na-Ni-O-P",
"density": 2.202164900969634,
"density_atomic": 0.09608860848413162,
"volume": 1103.1484550794091,
"volume_molar": 6.267278561947867,
"formula_full": "Na4 Ca2 Ni4 P8 H40 O48",
"formula_reduced": "Na2CaNi2P4(H5O6)4",
"formula_anonymous": "AB2C2D4E20F24",
"energy": -643.19165236,
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"updated_at": "2021-11-28T01:36:11.460000Z",
"spacegroup": 43
},
{
"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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"elements": [
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"H",
"N",
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],
"chemical_system": "Al-H-N-Na-O-Si",
"density": 1.8761283605284822,
"density_atomic": 0.05943803828915157,
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"formula_full": "Na8 Al12 Si12 H4 N4 O48",
"formula_reduced": "Na2Al3Si3HNO12",
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"updated_at": "2021-11-28T01:35:52.502000Z",
"spacegroup": 33
},
{
"id": "mp-1234116",
"created_at": "2022-09-04T14:42:50.769055Z",
"structure_string": "K2 Mg1 Zn4 P4 H2 O16\n1.0\n-5.313700 0.066238 -1.075635\n3.076395 -8.548589 -1.122359\n0.032274 0.019588 9.612086\nK Mg Zn P H O\n2 1 4 4 2 16\ndirect\n0.405136 0.681687 0.689179 K\n0.594864 0.318313 0.310821 K\n0.500000 0.000000 0.500000 Mg\n0.216784 0.616233 0.229943 Zn\n0.783216 0.383767 0.770057 Zn\n0.689851 0.888089 0.111414 Zn\n0.310149 0.111911 0.888586 Zn\n0.086313 0.757974 0.948262 P\n0.913687 0.242026 0.051738 P\n0.842468 0.743998 0.390126 P\n0.157532 0.256002 0.609874 P\n0.969582 0.913779 0.600521 H\n0.030418 0.086221 0.399479 H\n0.976872 0.400323 0.152971 O\n0.023128 0.599677 0.847029 O\n0.291248 0.766111 0.096702 O\n0.708752 0.233889 0.903298 O\n0.752485 0.110983 0.120301 O\n0.247515 0.889017 0.879699 O\n0.826642 0.777288 0.975085 O\n0.173357 0.222712 0.024915 O\n0.570814 0.610477 0.326298 O\n0.429186 0.389523 0.673702 O\n0.872349 0.887653 0.315795 O\n0.127651 0.112347 0.684205 O\n0.074461 0.680515 0.392763 O\n0.925539 0.319485 0.607237 O\n0.851258 0.801609 0.556764 O\n0.148742 0.198391 0.443236 O\n",
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"elements": [
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],
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"density": 2.853216641342865,
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"volume": 434.18602260967157,
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"formula_full": "K2 Mg1 Zn4 P4 H2 O16",
"formula_reduced": "K2MgZn4P4(HO8)2",
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"energy": -180.81990608,
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"spacegroup": 2
},
{
"id": "mp-1177607",
"created_at": "2022-09-04T14:42:49.190574Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.082410 0.000000 0.000000\n0.000000 10.434791 0.000000\n0.000000 0.007323 14.308366\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750234 0.002547 0.666316 Li\n0.250022 0.001696 0.999732 Li\n0.749978 0.001696 0.999732 Li\n0.250361 0.001921 0.333404 Li\n0.749639 0.001921 0.333404 Li\n0.249766 0.002547 0.666316 Li\n0.249197 0.497139 0.500580 Li\n0.750803 0.497139 0.500580 Li\n0.249866 0.498274 0.166893 Li\n0.750134 0.498274 0.166893 Li\n0.250137 0.497499 0.832627 Li\n0.749863 0.497499 0.832627 Li\n0.500000 0.781605 0.159945 Mn\n0.500000 0.781060 0.494622 Mn\n0.500000 0.780783 0.826376 Mn\n0.000000 0.719269 0.326773 Mn\n0.000000 0.720455 0.661580 Fe\n0.000000 0.718150 0.992485 Fe\n0.500000 0.280460 0.008728 Fe\n0.500000 0.279770 0.341957 Fe\n0.500000 0.279160 0.675024 Co\n0.000000 0.219768 0.837966 Co\n0.000000 0.219388 0.506520 Co\n0.000000 0.218526 0.172266 Co\n0.000000 0.908393 0.805647 P\n0.000000 0.908616 0.137535 P\n0.000000 0.909546 0.472709 P\n0.500000 0.590740 0.305397 P\n0.500000 0.588460 0.640267 P\n0.500000 0.591753 0.973263 P\n0.000000 0.402768 0.360774 P\n0.000000 0.403861 0.027053 P\n0.000000 0.403033 0.693548 P\n0.500000 0.099610 0.860009 P\n0.500000 0.096977 0.194293 P\n0.500000 0.098403 0.528531 P\n0.500000 0.959453 0.236993 O\n0.500000 0.960593 0.571037 O\n0.500000 0.960660 0.900085 O\n0.000000 0.904398 0.580042 O\n0.000000 0.903389 0.912847 O\n0.000000 0.904899 0.244998 O\n0.202048 0.838305 0.092271 O\n0.797952 0.838305 0.092271 O\n0.202479 0.839510 0.427489 O\n0.797521 0.839510 0.427489 O\n0.200871 0.837339 0.759538 O\n0.799129 0.837339 0.759538 O\n0.703309 0.658946 0.595236 O\n0.296691 0.658946 0.595236 O\n0.702371 0.661569 0.260817 O\n0.297629 0.661569 0.260817 O\n0.703316 0.663722 0.929608 O\n0.296684 0.663722 0.929608 O\n0.500000 0.594042 0.412967 O\n0.500000 0.593737 0.080538 O\n0.500000 0.594052 0.747553 O\n0.000000 0.540338 0.402825 O\n0.000000 0.541953 0.068502 O\n0.000000 0.541124 0.734918 O\n0.500000 0.453150 0.264058 O\n0.500000 0.454972 0.930713 O\n0.500000 0.449021 0.600550 O\n0.000000 0.400559 0.253399 O\n0.000000 0.400611 0.919773 O\n0.000000 0.400393 0.586075 O\n0.202384 0.333151 0.072539 O\n0.202536 0.331923 0.405732 O\n0.203234 0.332358 0.738886 O\n0.796766 0.332358 0.738886 O\n0.797616 0.333151 0.072539 O\n0.797464 0.331923 0.405732 O\n0.704941 0.168056 0.904847 O\n0.295059 0.168056 0.904847 O\n0.704639 0.167535 0.238049 O\n0.704162 0.169385 0.572401 O\n0.295361 0.167535 0.238049 O\n0.295838 0.169385 0.572401 O\n0.500000 0.103852 0.751922 O\n0.500000 0.097457 0.420970 O\n0.500000 0.096775 0.086791 O\n0.000000 0.046779 0.765443 O\n0.000000 0.047438 0.097492 O\n0.000000 0.048055 0.432308 O\n",
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"elements": [
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"P",
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],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4775028256395544,
"density_atomic": 0.09249745827779972,
"volume": 908.1330618590717,
"volume_molar": 6.510601342053711,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -611.96833929,
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"updated_at": "2021-11-28T01:35:53.659000Z",
"spacegroup": 6
},
{
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}