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{
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{
"id": "mp-690204",
"created_at": "2022-09-04T14:41:50.379393Z",
"structure_string": "Mn2 Co2 Bi4 O12\n1.0\n5.518990 0.000000 0.000000\n-2.751866 -4.787800 0.000000\n0.012269 2.928275 -9.218400\nMn Co Bi O\n2 2 4 12\ndirect\n0.247386 0.758197 0.747671 Mn\n0.741023 0.241857 0.252360 Mn\n0.000998 0.999887 0.000101 Co\n0.478150 0.500206 0.499790 Co\n0.591045 0.389980 0.875512 Bi\n0.325118 0.609549 0.124254 Bi\n0.151402 0.890087 0.376271 Bi\n0.885186 0.109401 0.624264 Bi\n0.937830 0.177140 0.136078 O\n0.873889 0.693312 0.627464 O\n0.625016 0.822972 0.864085 O\n0.427587 0.201956 0.093562 O\n0.142624 0.356280 0.832616 O\n0.370664 0.721573 0.590575 O\n0.356526 0.168350 0.667521 O\n0.520422 0.831630 0.332096 O\n0.550943 0.306308 0.372626 O\n0.056566 0.279103 0.409189 O\n0.953414 0.643973 0.167639 O\n0.132211 0.798240 0.906326 O\n",
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{
"id": "mp-752766",
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"structure_string": "Li6 Cr3 Si3 O12\n1.0\n5.102004 -0.000186 0.000186\n-2.551163 4.418554 -0.000267\n0.000044 0.000114 11.711802\nLi Cr Si O\n6 3 3 12\ndirect\n0.332987 0.896072 0.585545 Li\n0.103849 0.436864 0.918948 Li\n0.563061 0.666885 0.252273 Li\n0.436915 0.103765 0.081015 Li\n0.667022 0.563100 0.747781 Li\n0.896131 0.332996 0.414446 Li\n0.999848 0.451476 0.166692 Cr\n0.548472 0.548288 0.500054 Cr\n0.451402 0.999738 0.833220 Cr\n0.000029 0.199652 0.666656 Si\n0.199587 0.000047 0.333387 Si\n0.800460 0.800488 0.999956 Si\n0.130758 0.843094 0.960472 O\n0.120372 0.442791 0.559593 O\n0.322382 0.879702 0.226303 O\n0.156870 0.287773 0.293920 O\n0.287834 0.157015 0.706011 O\n0.712219 0.869221 0.627282 O\n0.557342 0.677767 0.892954 O\n0.677677 0.557306 0.107024 O\n0.442695 0.120394 0.440403 O\n0.869233 0.712270 0.372808 O\n0.843170 0.130845 0.039505 O\n0.879690 0.322450 0.773719 O\n",
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"elements": [
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],
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"volume": 264.01921890891623,
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"formula_full": "Li6 Cr3 Si3 O12",
"formula_reduced": "Li2CrSiO4",
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"energy": -178.79525187000002,
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"spacegroup": 152
},
{
"id": "mp-818273",
"created_at": "2022-09-04T14:41:55.836256Z",
"structure_string": "Ni4 P20 O56\n1.0\n8.210669 0.000000 0.000000\n0.000000 9.794098 0.000000\n0.000000 1.771253 13.107670\nNi P O\n4 20 56\ndirect\n0.289886 0.699556 0.501861 Ni\n0.210114 0.199556 0.001861 Ni\n0.710114 0.300444 0.498139 Ni\n0.789886 0.800444 0.998139 Ni\n0.569452 0.039139 0.662329 P\n0.930548 0.539139 0.162329 P\n0.430548 0.960861 0.337671 P\n0.069452 0.460861 0.837671 P\n0.226330 0.931448 0.662755 P\n0.273670 0.431448 0.162755 P\n0.773670 0.068552 0.337245 P\n0.726330 0.568552 0.837245 P\n0.561003 0.507247 0.641828 P\n0.938997 0.007247 0.141828 P\n0.438997 0.492753 0.358172 P\n0.061003 0.992753 0.858172 P\n0.221390 0.409147 0.646762 P\n0.278610 0.909147 0.146762 P\n0.778610 0.590853 0.353238 P\n0.721390 0.090853 0.853238 P\n0.094972 0.190136 0.532110 P\n0.405028 0.690136 0.032110 P\n0.905028 0.809864 0.467890 P\n0.594972 0.309864 0.967890 P\n0.506996 0.618484 0.561056 O\n0.993004 0.118484 0.061056 O\n0.493004 0.381516 0.438944 O\n0.006996 0.881516 0.938944 O\n0.401381 0.416451 0.688596 O\n0.098619 0.916451 0.188596 O\n0.598619 0.583549 0.311404 O\n0.901381 0.083549 0.811404 O\n0.163470 0.529824 0.577617 O\n0.336530 0.029824 0.077617 O\n0.836530 0.470176 0.422383 O\n0.663470 0.970176 0.922383 O\n0.308548 0.591816 0.377430 O\n0.191452 0.091816 0.877430 O\n0.691452 0.408184 0.622570 O\n0.808548 0.908184 0.122570 O\n0.379635 0.011916 0.696581 O\n0.120365 0.511916 0.196581 O\n0.620365 0.988084 0.303419 O\n0.879635 0.488084 0.803419 O\n0.221439 0.267358 0.601055 O\n0.278561 0.767358 0.101055 O\n0.778561 0.732642 0.398945 O\n0.721439 0.232642 0.898945 O\n0.258699 0.796214 0.631053 O\n0.241301 0.296214 0.131053 O\n0.741301 0.203786 0.368947 O\n0.758699 0.703786 0.868947 O\n0.425766 0.867713 0.436774 O\n0.074234 0.367713 0.936774 O\n0.574234 0.132287 0.563226 O\n0.925766 0.632287 0.063226 O\n0.616064 0.130743 0.753111 O\n0.883936 0.630743 0.253111 O\n0.383936 0.869257 0.246889 O\n0.116064 0.369257 0.746889 O\n0.107597 0.923191 0.756553 O\n0.392403 0.423191 0.256553 O\n0.892403 0.076809 0.243447 O\n0.607597 0.576809 0.743447 O\n0.661771 0.905365 0.676686 O\n0.838229 0.405365 0.176686 O\n0.338229 0.094635 0.323314 O\n0.161771 0.594635 0.823314 O\n0.076131 0.782791 0.437589 O\n0.423869 0.282791 0.937589 O\n0.923869 0.217209 0.562411 O\n0.576131 0.717209 0.062411 O\n0.143070 0.031758 0.572648 O\n0.356930 0.531758 0.072648 O\n0.856930 0.968242 0.427352 O\n0.643070 0.468242 0.927352 O\n0.134665 0.218582 0.420484 O\n0.365335 0.718582 0.920484 O\n0.865335 0.781418 0.579516 O\n0.634665 0.281418 0.079516 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"chemical_system": "Ni-O-P",
"density": 2.757224124587572,
"density_atomic": 0.07589645621356725,
"volume": 1054.0676599561602,
"volume_molar": 7.934679773524767,
"formula_full": "Ni4 P20 O56",
"formula_reduced": "NiP5O14",
"formula_anonymous": "AB5C14",
"energy": -594.4527300799999,
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"updated_at": "2021-11-28T01:35:30.540000Z",
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},
{
"id": "mp-25991",
"created_at": "2022-09-04T14:45:21.706543Z",
"structure_string": "Li4 Ni6 P8 O28\n1.0\n7.875008 0.000000 0.000000\n0.000000 7.285038 0.000000\n0.000000 3.249187 8.865623\nLi Ni P O\n4 6 8 28\ndirect\n0.416267 0.707495 0.864197 Li\n0.083733 0.707495 0.364197 Li\n0.916267 0.292505 0.635803 Li\n0.583733 0.292505 0.135803 Li\n0.000000 0.000000 0.500000 Ni\n0.374398 0.811693 0.519183 Ni\n0.500000 0.000000 0.000000 Ni\n0.125602 0.811693 0.019183 Ni\n0.874398 0.188307 0.980817 Ni\n0.625602 0.188307 0.480817 Ni\n0.205647 0.116499 0.193727 P\n0.294353 0.116499 0.693727 P\n0.950831 0.404156 0.216841 P\n0.450831 0.595844 0.283159 P\n0.549169 0.404156 0.716841 P\n0.049169 0.595844 0.783159 P\n0.794353 0.883501 0.806273 P\n0.705647 0.883501 0.306273 P\n0.705189 0.011903 0.137105 O\n0.078513 0.033677 0.107343 O\n0.377725 0.150866 0.117987 O\n0.794811 0.011903 0.637105 O\n0.421487 0.033677 0.607343 O\n0.136374 0.322695 0.191461 O\n0.294811 0.988097 0.862895 O\n0.921487 0.966323 0.892657 O\n0.622275 0.849134 0.882013 O\n0.205189 0.988097 0.362895 O\n0.578513 0.966323 0.392657 O\n0.863626 0.677305 0.808539 O\n0.168330 0.621417 0.902862 O\n0.877725 0.849134 0.382013 O\n0.110281 0.721076 0.622286 O\n0.506072 0.615211 0.700091 O\n0.636374 0.677305 0.308539 O\n0.331670 0.621417 0.402862 O\n0.389719 0.721076 0.122286 O\n0.006072 0.384789 0.799909 O\n0.993928 0.615211 0.200091 O\n0.610281 0.278924 0.877714 O\n0.668330 0.378583 0.597138 O\n0.363626 0.322695 0.691461 O\n0.493928 0.384789 0.299909 O\n0.889719 0.278924 0.377714 O\n0.122275 0.150866 0.617987 O\n0.831670 0.378583 0.097138 O\n",
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],
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"formula_full": "Li4 Ni6 P8 O28",
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"spacegroup": 14
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{
"id": "mp-1246195",
"created_at": "2022-09-04T14:47:13.778359Z",
"structure_string": "Cr10 Si4 N12\n1.0\n4.794778 -0.021589 0.113189\n-2.652665 4.311310 0.000000\n-1.644728 -1.011970 13.945047\nCr Si N\n10 4 12\ndirect\n0.000000 0.481327 0.750000 Cr\n0.000000 0.518673 0.250000 Cr\n0.340302 0.899427 0.091685 Cr\n0.659698 0.559125 0.408315 Cr\n0.659698 0.100573 0.908315 Cr\n0.340302 0.440875 0.591685 Cr\n0.313548 0.136900 0.741652 Cr\n0.686452 0.823351 0.758348 Cr\n0.686452 0.863100 0.258348 Cr\n0.313548 0.176649 0.241652 Cr\n0.590232 0.037996 0.589051 Si\n0.409768 0.447765 0.910949 Si\n0.409768 0.962004 0.410949 Si\n0.590232 0.552235 0.089051 Si\n0.322170 0.798860 0.670990 N\n0.677830 0.476690 0.829010 N\n0.677830 0.201140 0.329010 N\n0.322170 0.523310 0.170990 N\n0.476021 0.230144 0.507324 N\n0.523979 0.754123 0.992676 N\n0.523979 0.769856 0.492676 N\n0.476021 0.245877 0.007324 N\n0.960677 0.152220 0.657550 N\n0.039323 0.191543 0.842450 N\n0.039323 0.847780 0.342450 N\n0.960677 0.808457 0.157550 N\n",
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"volume": 288.57671647143246,
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{
"id": "mp-1174098",
"created_at": "2022-09-04T14:47:42.199495Z",
"structure_string": "Li10 Mn4 Co2 O16\n1.0\n-5.600270 -0.344805 -1.344648\n-2.869803 -0.184799 5.826781\n0.890275 7.754152 0.043657\nLi Mn Co O\n10 4 2 16\ndirect\n0.875950 0.750155 0.249666 Li\n0.374050 0.749838 0.250333 Li\n0.067534 0.107705 0.374883 Li\n0.565171 0.105830 0.370828 Li\n0.182466 0.392293 0.125115 Li\n0.684827 0.394172 0.129173 Li\n0.822229 0.629091 0.887952 Li\n0.319183 0.629774 0.887976 Li\n0.930818 0.870225 0.612023 Li\n0.427769 0.870904 0.612048 Li\n0.507263 0.985925 0.005946 Mn\n0.742759 0.514087 0.494064 Mn\n0.008938 0.988305 0.006053 Mn\n0.241062 0.511690 0.493936 Mn\n0.625001 0.250001 0.749995 Co\n0.124998 0.249992 0.749999 Co\n0.278950 0.059577 0.165966 O\n0.775395 0.063699 0.164075 O\n0.971044 0.440420 0.334034 O\n0.474611 0.436302 0.335934 O\n0.020343 0.555959 0.665207 O\n0.521600 0.552154 0.666517 O\n0.728394 0.947843 0.833478 O\n0.229660 0.944042 0.834799 O\n0.658901 0.793406 0.444380 O\n0.160623 0.791186 0.443809 O\n0.089369 0.708813 0.056187 O\n0.591094 0.706620 0.055619 O\n0.919925 0.294010 0.924612 O\n0.406210 0.294046 0.920078 O\n0.330073 0.205985 0.575386 O\n0.843790 0.205951 0.579928 O\n",
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],
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"density": 3.9188144695824487,
"density_atomic": 0.11390154875987708,
"volume": 280.94438002297215,
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"formula_full": "Li10 Mn4 Co2 O16",
"formula_reduced": "Li5Mn2CoO8",
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"energy": -213.62886089,
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"spacegroup": 12
},
{
"id": "mp-1175968",
"created_at": "2022-09-04T14:43:59.239442Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.751647 0.000000 0.000000\n1.425123 6.527032 0.000000\n1.392529 0.356764 7.619722\nLi Mn Co O\n9 2 5 16\ndirect\n0.811481 0.616000 0.137935 Li\n0.939836 0.880085 0.377256 Li\n0.688856 0.369952 0.872112 Li\n0.563433 0.131329 0.615713 Li\n0.432793 0.875461 0.379967 Li\n0.311639 0.621667 0.134238 Li\n0.188589 0.374127 0.875394 Li\n0.065866 0.132251 0.607318 Li\n0.124921 0.250242 0.252361 Li\n0.999222 0.004219 0.003146 Mn\n0.496076 0.002575 0.003616 Mn\n0.254050 0.493024 0.494567 Co\n0.374734 0.750052 0.747370 Co\n0.624620 0.248015 0.251936 Co\n0.754794 0.492140 0.495073 Co\n0.873953 0.746339 0.743159 Co\n0.728004 0.929727 0.163393 O\n0.827279 0.200998 0.428274 O\n0.577453 0.712100 0.926004 O\n0.470619 0.447873 0.675301 O\n0.359017 0.202151 0.426931 O\n0.222896 0.940083 0.165807 O\n0.094096 0.712466 0.923898 O\n0.968626 0.448477 0.687560 O\n0.897809 0.281601 0.070398 O\n0.024494 0.567293 0.333210 O\n0.778177 0.048473 0.831767 O\n0.650766 0.808580 0.579722 O\n0.532289 0.559271 0.314329 O\n0.425543 0.280840 0.068850 O\n0.273713 0.064302 0.837187 O\n0.164356 0.808288 0.576210 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 4.1970213864092285,
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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}