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{
"id": "mp-1103370",
"created_at": "2022-09-04T14:41:12.343177Z",
"structure_string": "Ce4 Cd2 Se4 O4\n1.0\n3.992870 0.000000 0.000000\n0.000000 3.992870 0.000000\n0.000000 0.000000 18.860233\nCe Cd Se O\n4 2 4 4\ndirect\n0.500000 0.000000 0.684496 Ce\n0.000000 0.500000 0.815504 Ce\n0.000000 0.500000 0.315504 Ce\n0.500000 0.000000 0.184496 Ce\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.000000 0.500000 0.097128 Se\n0.500000 0.000000 0.402872 Se\n0.500000 0.000000 0.902872 Se\n0.000000 0.500000 0.597128 Se\n0.500000 0.500000 0.749346 O\n0.000000 0.000000 0.750654 O\n0.500000 0.500000 0.250654 O\n0.000000 0.000000 0.249346 O\n",
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{
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"structure_string": "Ca4 Si3 B5 H5 O20\n1.0\n4.873955 -0.012384 -0.035393\n-0.019195 7.657777 0.020574\n0.001464 0.025678 9.594259\nCa Si B H O\n4 3 5 5 20\ndirect\n0.991815 0.391599 0.831763 Ca\n0.003224 0.894684 0.667090 Ca\n0.010465 0.603903 0.162264 Ca\n0.979565 0.116926 0.335335 Ca\n0.530041 0.734217 0.912305 Si\n0.530671 0.757151 0.413111 Si\n0.467287 0.264888 0.084728 Si\n0.560598 0.096893 0.832407 B\n0.430999 0.581582 0.656949 B\n0.427789 0.910021 0.157316 B\n0.566165 0.403561 0.349476 B\n0.487282 0.254249 0.591531 B\n0.199899 0.037333 0.924747 H\n0.802568 0.528675 0.575366 H\n0.800618 0.963520 0.073135 H\n0.195943 0.451962 0.432129 H\n0.432200 0.030887 0.504371 H\n0.666849 0.198927 0.956007 O\n0.323207 0.697243 0.540841 O\n0.327693 0.801470 0.039468 O\n0.664977 0.302407 0.469935 O\n0.288307 0.111533 0.539685 O\n0.761482 0.600713 0.961126 O\n0.740720 0.907802 0.463317 O\n0.241283 0.402678 0.037959 O\n0.663791 0.177103 0.704222 O\n0.321879 0.659144 0.787032 O\n0.322357 0.831108 0.288406 O\n0.672787 0.327240 0.216551 O\n0.324011 0.403518 0.640799 O\n0.677654 0.915772 0.846686 O\n0.690942 0.583784 0.354534 O\n0.306542 0.085989 0.145457 O\n0.252431 0.088008 0.834475 O\n0.739743 0.588604 0.659687 O\n0.736106 0.916438 0.162613 O\n0.259505 0.412169 0.340578 O\n",
"nsites": 37,
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"density_atomic": 0.10332643427189225,
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"volume_molar": 5.828267279748949,
"formula_full": "Ca4 Si3 B5 H5 O20",
"formula_reduced": "Ca4Si3B5(HO4)5",
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"spacegroup": 1
},
{
"id": "mp-756398",
"created_at": "2022-09-04T14:41:12.515251Z",
"structure_string": "Mn3 V1 O8\n1.0\n5.094696 -2.934243 0.000000\n5.094696 2.934243 0.000000\n3.404746 0.000000 4.793059\nMn V O\n3 1 8\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 V\n0.732998 0.732998 0.732998 O\n0.234668 0.728299 0.234668 O\n0.728299 0.234668 0.234668 O\n0.267002 0.267002 0.267002 O\n0.234668 0.234668 0.728299 O\n0.765332 0.271701 0.765332 O\n0.271701 0.765332 0.765332 O\n0.765332 0.765332 0.271701 O\n",
"nsites": 12,
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"density_atomic": 0.08373829682670691,
"volume": 143.30360724715388,
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"formula_full": "Mn3 V1 O8",
"formula_reduced": "Mn3VO8",
"formula_anonymous": "AB3C8",
"energy": -98.84202946,
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},
{
"id": "mp-1102233",
"created_at": "2022-09-04T14:41:12.554651Z",
"structure_string": "Tb4 Tc8\n1.0\n2.695244 -4.668299 0.000000\n2.695244 4.668299 0.000000\n0.000000 0.000000 8.930582\nTb Tc\n4 8\ndirect\n0.333333 0.666667 0.436680 Tb\n0.666667 0.333333 0.563320 Tb\n0.666667 0.333333 0.936680 Tb\n0.333333 0.666667 0.063320 Tb\n0.000000 0.000000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.828801 0.171199 0.250000 Tc\n0.828801 0.657602 0.250000 Tc\n0.342398 0.171199 0.250000 Tc\n0.171199 0.828801 0.750000 Tc\n0.171199 0.342398 0.750000 Tc\n0.657602 0.828801 0.750000 Tc\n",
"nsites": 12,
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"elements": [
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"density": 10.490099259565733,
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"volume": 224.7328246638828,
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"formula_full": "Tb4 Tc8",
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"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:35:14.509000Z",
"spacegroup": 194
},
{
"id": "mp-756155",
"created_at": "2022-09-04T14:41:12.556631Z",
"structure_string": "Li24 Fe4 O16\n1.0\n6.686419 -0.000441 -0.000446\n-0.000725 6.691772 4.671189\n0.000154 -6.690807 4.669748\nLi Fe O\n24 4 16\ndirect\n0.249994 0.474176 0.224114 Li\n0.249980 0.974188 0.724138 Li\n0.249974 0.224170 0.974103 Li\n0.249988 0.724164 0.474100 Li\n0.750048 0.525879 0.775843 Li\n0.750037 0.025870 0.275823 Li\n0.750019 0.775882 0.025860 Li\n0.750051 0.275895 0.525859 Li\n0.035137 0.642617 0.107340 Li\n0.035190 0.142625 0.607360 Li\n0.035109 0.857477 0.892512 Li\n0.035133 0.357469 0.392511 Li\n0.464963 0.642577 0.107415 Li\n0.464924 0.142596 0.607415 Li\n0.464796 0.857436 0.892572 Li\n0.464806 0.357436 0.392568 Li\n0.535014 0.142601 0.107477 Li\n0.535057 0.642596 0.607467 Li\n0.535192 0.357446 0.892574 Li\n0.535207 0.857435 0.392576 Li\n0.964843 0.142634 0.107400 Li\n0.964813 0.642640 0.607400 Li\n0.964898 0.357481 0.892495 Li\n0.964889 0.857476 0.392500 Li\n0.250249 0.999819 0.250178 Fe\n0.749649 0.999727 0.750094 Fe\n0.250397 0.500087 0.749958 Fe\n0.749748 0.499710 0.250169 Fe\n0.016257 0.605431 0.355372 O\n0.016236 0.105419 0.855376 O\n0.250081 0.238424 0.222359 O\n0.250078 0.738555 0.722179 O\n0.250132 0.472430 0.988416 O\n0.250101 0.972262 0.488536 O\n0.483601 0.605378 0.355208 O\n0.483599 0.105421 0.855224 O\n0.516484 0.394763 0.644578 O\n0.516287 0.894706 0.144568 O\n0.749983 0.761307 0.777998 O\n0.749946 0.261425 0.277883 O\n0.749923 0.527616 0.011576 O\n0.750023 0.027613 0.511569 O\n0.983769 0.394683 0.644555 O\n0.983747 0.894633 0.144604 O\n",
"nsites": 44,
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"elements": [
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"Fe",
"O"
],
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"density": 2.566593651994418,
"density_atomic": 0.10528314120322836,
"volume": 417.9206613437442,
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"formula_full": "Li24 Fe4 O16",
"formula_reduced": "Li6FeO4",
"formula_anonymous": "AB4C6",
"energy": -245.17832302,
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"spacegroup": 137
},
{
"id": "mp-782667",
"created_at": "2022-09-04T14:41:12.560515Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n5.467860 0.000000 0.000000\n0.000000 5.983860 0.000000\n0.000000 1.404377 10.971749\nLi Mn Si O\n8 4 4 16\ndirect\n0.321698 0.043200 0.832307 Li\n0.178302 0.043200 0.332307 Li\n0.180269 0.226281 0.572755 Li\n0.319731 0.226281 0.072755 Li\n0.680269 0.773719 0.927245 Li\n0.819731 0.773719 0.427245 Li\n0.821698 0.956800 0.667693 Li\n0.678302 0.956800 0.167693 Li\n0.179043 0.574589 0.831957 Mn\n0.679043 0.425411 0.668043 Mn\n0.320957 0.574589 0.331957 Mn\n0.820957 0.425411 0.168043 Mn\n0.817952 0.256668 0.911471 Si\n0.682048 0.256668 0.411471 Si\n0.317952 0.743332 0.588529 Si\n0.182048 0.743332 0.088529 Si\n0.695314 0.090999 0.819769 O\n0.804686 0.090999 0.319769 O\n0.116988 0.237001 0.925218 O\n0.383012 0.237001 0.425218 O\n0.824518 0.239224 0.543305 O\n0.286348 0.477924 0.663230 O\n0.675482 0.239224 0.043305 O\n0.213652 0.477924 0.163230 O\n0.786348 0.522076 0.836770 O\n0.324518 0.760776 0.956695 O\n0.713652 0.522076 0.336770 O\n0.175482 0.760776 0.456695 O\n0.616988 0.762999 0.574782 O\n0.883012 0.762999 0.074782 O\n0.195314 0.909001 0.680231 O\n0.304686 0.909001 0.180231 O\n",
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"formula_full": "Li8 Mn4 Si4 O16",
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{
"id": "mp-984766",
"created_at": "2022-09-04T14:41:12.562032Z",
"structure_string": "Ca2 B4 H16\n1.0\n6.805970 0.000000 0.000000\n0.000000 6.805970 0.000000\n0.000000 0.000000 4.361319\nCa B H\n2 4 16\ndirect\n0.500000 0.000000 0.017220 Ca\n0.000000 0.500000 0.517220 Ca\n0.213550 0.311732 0.023326 B\n0.786450 0.688268 0.023326 B\n0.311732 0.786450 0.523326 B\n0.688268 0.213550 0.523326 B\n0.166378 0.485501 0.024122 H\n0.833622 0.514499 0.024122 H\n0.391681 0.318449 0.056372 H\n0.608319 0.681551 0.056372 H\n0.134211 0.220024 0.231277 H\n0.865789 0.779976 0.231277 H\n0.233024 0.830808 0.280295 H\n0.766976 0.169192 0.280295 H\n0.485501 0.833622 0.524122 H\n0.514499 0.166378 0.524122 H\n0.318449 0.608319 0.556372 H\n0.681551 0.391681 0.556372 H\n0.220024 0.865789 0.731277 H\n0.779976 0.134211 0.731277 H\n0.169192 0.233024 0.780295 H\n0.830808 0.766976 0.780295 H\n",
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{
"id": "mp-24355",
"created_at": "2022-09-04T14:41:15.908845Z",
"structure_string": "K16 Be16 H96 N48\n1.0\n11.297114 0.000000 0.000000\n0.000000 13.093196 0.000000\n0.000000 0.000000 13.287033\nK Be H N\n16 16 96 48\ndirect\n0.162533 0.461321 0.700896 K\n0.662533 0.538679 0.799104 K\n0.337467 0.961321 0.299104 K\n0.837467 0.038679 0.200896 K\n0.837467 0.538679 0.299104 K\n0.337467 0.461321 0.200896 K\n0.662533 0.038679 0.700896 K\n0.162533 0.961321 0.799104 K\n0.944149 0.341782 0.479943 K\n0.444149 0.658218 0.020057 K\n0.555851 0.841782 0.520057 K\n0.055851 0.158218 0.979943 K\n0.055851 0.658218 0.520057 K\n0.555851 0.341782 0.979943 K\n0.444149 0.158218 0.479943 K\n0.944149 0.841782 0.020057 K\n0.205067 0.449766 0.443438 Be\n0.794933 0.050234 0.943438 Be\n0.294933 0.949766 0.556562 Be\n0.294933 0.449766 0.943438 Be\n0.794933 0.550234 0.556562 Be\n0.205067 0.949766 0.056562 Be\n0.705067 0.050234 0.443438 Be\n0.969815 0.758860 0.253610 Be\n0.469815 0.241140 0.246390 Be\n0.530185 0.258860 0.746390 Be\n0.030185 0.741140 0.753610 Be\n0.030185 0.241140 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