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{
"id": "mp-19315",
"created_at": "2022-09-04T14:40:23.495060Z",
"structure_string": "Sr4 Mn2 W2 O12\n1.0\n0.000000 5.746595 -0.007435\n0.000000 -0.000311 8.129846\n5.790041 0.000000 0.000000\nSr Mn W O\n4 2 2 12\ndirect\n0.006034 0.250742 0.032166 Sr\n0.493966 0.249258 0.532166 Sr\n0.506034 0.750742 0.467834 Sr\n0.993966 0.749258 0.967834 Sr\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 W\n0.500000 0.500000 0.000000 W\n0.300944 0.462044 0.270155 O\n0.199056 0.037956 0.770155 O\n0.699056 0.537956 0.729845 O\n0.800944 0.962044 0.229845 O\n0.769367 0.534433 0.201841 O\n0.730633 0.965567 0.701841 O\n0.230633 0.465567 0.798159 O\n0.269367 0.034433 0.298159 O\n0.431038 0.735507 0.017150 O\n0.068962 0.764493 0.517150 O\n0.568962 0.264493 0.982850 O\n0.931038 0.235507 0.482850 O\n",
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"spacegroup": 14
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{
"id": "mp-1179656",
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"structure_string": "Rb8\n1.0\n3.919739 11.978369 0.000000\n-3.919739 11.978369 0.000000\n0.000000 2.229886 7.689872\nRb\n8\ndirect\n0.172361 0.699431 0.559181 Rb\n0.300569 0.827639 0.940819 Rb\n0.536807 0.085571 0.686205 Rb\n0.827639 0.300569 0.440819 Rb\n0.463193 0.914429 0.313795 Rb\n0.914429 0.463193 0.813795 Rb\n0.699431 0.172361 0.059181 Rb\n0.085571 0.536807 0.186205 Rb\n",
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"formula_full": "Rb8",
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"formula_anonymous": "A",
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"updated_at": "2021-11-28T01:34:50.155000Z",
"spacegroup": 15
},
{
"id": "mp-1221648",
"created_at": "2022-09-04T14:40:23.502732Z",
"structure_string": "Mn1 Fe1 O2\n1.0\n3.117485 0.000000 0.000000\n0.000000 3.117485 0.000000\n0.000000 0.000000 4.412032\nMn Fe O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Fe-Mn-O",
"density": 5.5293577314793865,
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"volume": 42.8792715424999,
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"formula_full": "Mn1 Fe1 O2",
"formula_reduced": "MnFeO2",
"formula_anonymous": "ABC2",
"energy": -33.27116395,
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"updated_at": "2021-11-28T01:35:06.513000Z",
"spacegroup": 123
},
{
"id": "mp-771320",
"created_at": "2022-09-04T14:40:23.505418Z",
"structure_string": "V3 S6 O24\n1.0\n7.844515 -4.188356 0.000000\n7.844515 4.188356 0.000000\n5.608262 0.000000 6.901170\nV S O\n3 6 24\ndirect\n0.645304 0.645304 0.645304 V\n0.355651 0.355651 0.355651 V\n0.147869 0.147869 0.147869 V\n0.964669 0.254986 0.529961 S\n0.529961 0.964669 0.254986 S\n0.254986 0.529961 0.964669 S\n0.743719 0.470297 0.038990 S\n0.470297 0.038990 0.743719 S\n0.038990 0.743719 0.470297 S\n0.882144 0.705338 0.488854 O\n0.705338 0.488854 0.882144 O\n0.991401 0.063381 0.668782 O\n0.488854 0.882144 0.705338 O\n0.979013 0.284400 0.340673 O\n0.773021 0.403930 0.598267 O\n0.598267 0.773021 0.403930 O\n0.668782 0.991401 0.063381 O\n0.403930 0.598267 0.773021 O\n0.940709 0.321488 0.025685 O\n0.710982 0.649075 0.033422 O\n0.649075 0.033422 0.710982 O\n0.340673 0.979013 0.284400 O\n0.284400 0.340673 0.979013 O\n0.063381 0.668782 0.991401 O\n0.602488 0.377147 0.231992 O\n0.321488 0.025685 0.940709 O\n0.377147 0.231992 0.602488 O\n0.231992 0.602488 0.377147 O\n0.033422 0.710982 0.649075 O\n0.483507 0.114216 0.326281 O\n0.025685 0.940709 0.321488 O\n0.326281 0.483507 0.114216 O\n0.114216 0.326281 0.483507 O\n",
"nsites": 33,
"nelements": 3,
"elements": [
"V",
"S",
"O"
],
"chemical_system": "O-S-V",
"density": 2.67013616669782,
"density_atomic": 0.07276985878672716,
"volume": 453.48445840352554,
"volume_molar": 8.275597699934531,
"formula_full": "V3 S6 O24",
"formula_reduced": "V(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -233.76494175,
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"updated_at": "2021-11-28T01:34:52.926000Z",
"spacegroup": 146
},
{
"id": "mp-1201743",
"created_at": "2022-09-04T14:40:23.511396Z",
"structure_string": "Fe6 As6 O36\n1.0\n-4.375641 -7.576911 0.000959\n-4.373977 7.575951 0.000000\n0.001310 0.000756 -10.101219\nFe As O\n6 6 36\ndirect\n0.333521 0.666733 0.807685 Fe\n0.333521 0.666788 0.307685 Fe\n0.666479 0.333267 0.192315 Fe\n0.666479 0.333212 0.692315 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.726553 0.727012 0.750113 As\n0.273447 0.000459 0.749887 As\n0.000000 0.273134 0.750000 As\n0.726553 0.999541 0.250113 As\n0.000000 0.726866 0.250000 As\n0.273447 0.272988 0.249887 As\n0.641592 0.177903 0.569536 O\n0.822054 0.463707 0.569474 O\n0.536262 0.358299 0.569559 O\n0.641592 0.463689 0.069536 O\n0.536262 0.177963 0.069559 O\n0.822054 0.358348 0.069474 O\n0.358408 0.822097 0.430464 O\n0.177946 0.536293 0.430526 O\n0.463738 0.641701 0.430441 O\n0.358408 0.536311 0.930464 O\n0.463738 0.822037 0.930441 O\n0.177946 0.641652 0.930526 O\n0.706276 0.529456 0.801209 O\n0.470185 0.176657 0.801158 O\n0.823115 0.293723 0.801173 O\n0.706276 0.176820 0.301209 O\n0.823115 0.529392 0.301173 O\n0.470185 0.293527 0.301158 O\n0.293724 0.470544 0.198791 O\n0.529815 0.823343 0.198842 O\n0.176885 0.706277 0.198827 O\n0.293724 0.823180 0.698791 O\n0.176885 0.470608 0.698827 O\n0.529815 0.706473 0.698842 O\n0.870178 0.792541 0.616475 O\n0.207642 0.077614 0.616472 O\n0.922524 0.130114 0.616540 O\n0.870178 0.077637 0.116475 O\n0.922524 0.792410 0.116540 O\n0.207642 0.130028 0.116472 O\n0.129822 0.207459 0.383525 O\n0.792358 0.922386 0.383528 O\n0.077476 0.869886 0.383460 O\n0.129822 0.922363 0.883525 O\n0.077476 0.207590 0.883460 O\n0.792358 0.869972 0.883528 O\n",
"nsites": 48,
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"elements": [
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"As",
"O"
],
"chemical_system": "As-Fe-O",
"density": 3.373999418095382,
"density_atomic": 0.07168259169952837,
"volume": 669.6186460612558,
"volume_molar": 8.401120296044796,
"formula_full": "Fe6 As6 O36",
"formula_reduced": "FeAsO6",
"formula_anonymous": "ABC6",
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"updated_at": "2021-11-28T01:34:54.012000Z",
"spacegroup": 165
},
{
"id": "mp-849670",
"created_at": "2022-09-04T14:40:23.513826Z",
"structure_string": "Na16 Ni2 O12\n1.0\n3.162730 -5.478009 0.000000\n3.162730 5.478009 0.000000\n0.000000 0.000000 12.819845\nNa Ni O\n16 2 12\ndirect\n0.000000 0.709589 0.772060 Na\n0.000000 0.617843 0.119842 Na\n0.000000 0.382157 0.619842 Na\n0.000000 0.290411 0.272060 Na\n0.333333 0.666667 0.415509 Na\n0.333333 0.666667 0.915509 Na\n0.290411 0.290411 0.772060 Na\n0.382157 0.382157 0.119842 Na\n0.617843 0.617843 0.619842 Na\n0.290411 0.000000 0.272060 Na\n0.709589 0.709589 0.272060 Na\n0.382157 0.000000 0.619842 Na\n0.666667 0.333333 0.915509 Na\n0.666667 0.333333 0.415509 Na\n0.617843 0.000000 0.119842 Na\n0.709589 0.000000 0.772060 Na\n0.000000 0.000000 0.995378 Ni\n0.000000 0.000000 0.495378 Ni\n0.000000 0.719661 0.950902 O\n0.000000 0.280339 0.450902 O\n0.333333 0.666667 0.220781 O\n0.000000 0.000000 0.148698 O\n0.000000 0.000000 0.648698 O\n0.333333 0.666667 0.720781 O\n0.280339 0.280339 0.950902 O\n0.280339 0.000000 0.450902 O\n0.719661 0.719661 0.450902 O\n0.666667 0.333333 0.720781 O\n0.666667 0.333333 0.220781 O\n0.719661 0.000000 0.950902 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density": 2.5315040092004595,
"density_atomic": 0.06753417909538714,
"volume": 444.21951079951936,
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"formula_full": "Na16 Ni2 O12",
"formula_reduced": "Na8NiO6",
"formula_anonymous": "AB6C8",
"energy": -133.50693776,
"energy_per_atom": -4.450231258666666,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:46.471000Z",
"spacegroup": 185
},
{
"id": "mp-567407",
"created_at": "2022-09-04T14:40:23.516541Z",
"structure_string": "Dy20 C8 Br36\n1.0\n16.596801 0.000000 0.000000\n0.000000 10.177365 0.000000\n0.000000 7.092321 11.503354\nDy C Br\n20 8 36\ndirect\n0.539795 0.660744 0.965710 Dy\n0.442171 0.857305 0.688138 Dy\n0.185239 0.714032 0.444210 Dy\n0.555058 0.507706 0.737697 Dy\n0.838311 0.486858 0.720885 Dy\n0.314761 0.714032 0.944210 Dy\n0.960205 0.660744 0.465710 Dy\n0.944942 0.507706 0.237697 Dy\n0.661689 0.486858 0.220885 Dy\n0.057829 0.857305 0.188138 Dy\n0.444942 0.492294 0.262303 Dy\n0.460205 0.339256 0.034290 Dy\n0.039795 0.339256 0.534290 Dy\n0.942171 0.142695 0.811862 Dy\n0.814761 0.285968 0.555790 Dy\n0.557829 0.142695 0.311862 Dy\n0.161689 0.513142 0.279115 Dy\n0.338311 0.513142 0.779115 Dy\n0.685239 0.285968 0.055790 Dy\n0.055058 0.492294 0.762303 Dy\n0.030417 0.572962 0.330960 C\n0.469583 0.572962 0.830960 C\n0.969583 0.427038 0.669040 C\n0.530417 0.427038 0.169040 C\n0.912147 0.371566 0.619750 C\n0.412147 0.628434 0.880250 C\n0.587853 0.371566 0.119750 C\n0.087853 0.628434 0.380250 C\n0.067951 0.797991 0.558136 Br\n0.193865 0.598829 0.858075 Br\n0.178137 0.004543 0.247528 Br\n0.931857 0.589519 0.845195 Br\n0.568143 0.589519 0.345195 Br\n0.567951 0.202009 0.941864 Br\n0.327597 0.220296 0.967878 Br\n0.817733 0.197579 0.936960 Br\n0.198804 0.422144 0.670272 Br\n0.063153 0.036577 0.735188 Br\n0.057179 0.182023 0.958241 Br\n0.557179 0.817977 0.541759 Br\n0.317733 0.802421 0.563040 Br\n0.698804 0.577856 0.829728 Br\n0.821863 0.995457 0.752472 Br\n0.172403 0.220296 0.467878 Br\n0.678137 0.995457 0.252472 Br\n0.827597 0.779704 0.532122 Br\n0.932049 0.202009 0.441864 Br\n0.563153 0.963423 0.764812 Br\n0.068143 0.410481 0.154805 Br\n0.306135 0.598829 0.358075 Br\n0.301196 0.422144 0.170272 Br\n0.801196 0.577856 0.329728 Br\n0.432049 0.797991 0.058136 Br\n0.936847 0.963423 0.264812 Br\n0.436847 0.036577 0.235188 Br\n0.806135 0.401171 0.141925 Br\n0.321863 0.004543 0.747528 Br\n0.442821 0.182023 0.458241 Br\n0.182267 0.802421 0.063040 Br\n0.682267 0.197579 0.436960 Br\n0.693865 0.401171 0.641925 Br\n0.942821 0.817977 0.041759 Br\n0.672403 0.779704 0.032122 Br\n0.431857 0.410481 0.654805 Br\n",
"nsites": 64,
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"elements": [
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"C",
"Br"
],
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"density": 5.317883588614837,
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"volume": 1943.0510983548952,
"volume_molar": 18.283323778384037,
"formula_full": "Dy20 C8 Br36",
"formula_reduced": "Dy5C2Br9",
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"energy": -346.28244245,
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"updated_at": "2021-11-28T01:35:02.982000Z",
"spacegroup": 14
},
{
"id": "mp-558592",
"created_at": "2022-09-04T14:40:23.689782Z",
"structure_string": "Sb32 Br8 O44\n1.0\n10.795889 0.000000 0.000000\n3.416372 11.071513 0.000000\n3.282845 1.909604 13.760500\nSb Br O\n32 8 44\ndirect\n0.815491 0.329194 0.207865 Sb\n0.005426 0.618935 0.188147 Sb\n0.156302 0.420433 0.032369 Sb\n0.017330 0.612640 0.559322 Sb\n0.173838 0.913974 0.557287 Sb\n0.992781 0.898118 0.931548 Sb\n0.336092 0.142744 0.492906 Sb\n0.725961 0.622582 0.362200 Sb\n0.696983 0.138055 0.865337 Sb\n0.293001 0.625712 0.391764 Sb\n0.696811 0.870381 0.138822 Sb\n0.303189 0.129619 0.861178 Sb\n0.007219 0.101882 0.068452 Sb\n0.842038 0.851777 0.682703 Sb\n0.994574 0.381065 0.811853 Sb\n0.303017 0.861945 0.134663 Sb\n0.157962 0.148223 0.317297 Sb\n0.843698 0.579567 0.967631 Sb\n0.982670 0.387360 0.440678 Sb\n0.029105 0.848494 0.312595 Sb\n0.826162 0.086026 0.442713 Sb\n0.706999 0.374288 0.608236 Sb\n0.184509 0.670806 0.792135 Sb\n0.362633 0.647086 0.973538 Sb\n0.331660 0.397848 0.245943 Sb\n0.640033 0.111385 0.270735 Sb\n0.359967 0.888615 0.729265 Sb\n0.668340 0.602152 0.754057 Sb\n0.274039 0.377418 0.637800 Sb\n0.663908 0.857256 0.507094 Sb\n0.637367 0.352914 0.026462 Sb\n0.970895 0.151506 0.687405 Sb\n0.493616 0.635199 0.588187 Br\n0.455445 0.172446 0.092448 Br\n0.506384 0.364801 0.411813 Br\n0.544555 0.827554 0.907552 Br\n0.523063 0.102838 0.652832 Br\n0.486961 0.375737 0.830527 Br\n0.513039 0.624263 0.169473 Br\n0.476937 0.897162 0.347168 Br\n0.889889 0.027153 0.841708 O\n0.237711 0.013422 0.809325 O\n0.158507 0.145941 0.976787 O\n0.744585 0.731547 0.662928 O\n0.758000 0.232942 0.940995 O\n0.772057 0.205196 0.728744 O\n0.178757 0.450040 0.170262 O\n0.904999 0.274085 0.568953 O\n0.018225 0.735151 0.642916 O\n0.206913 0.830992 0.701087 O\n0.841493 0.854059 0.023213 O\n0.973252 0.526298 0.090409 O\n0.009073 0.993992 0.379719 O\n0.697847 0.258870 0.150745 O\n0.201602 0.282431 0.786919 O\n0.302153 0.741130 0.849255 O\n0.788716 0.425903 0.030884 O\n0.215368 0.538626 0.531336 O\n0.222554 0.530660 0.323625 O\n0.793087 0.169008 0.298913 O\n0.981775 0.264849 0.357084 O\n0.798398 0.717569 0.213081 O\n0.785466 0.729874 0.428401 O\n0.762289 0.986578 0.190675 O\n0.009475 0.761776 0.857380 O\n0.180119 0.094720 0.458173 O\n0.784632 0.461374 0.468664 O\n0.110111 0.972847 0.158292 O\n0.242000 0.767058 0.059005 O\n0.026748 0.473702 0.909591 O\n0.777446 0.469340 0.676375 O\n0.214534 0.270126 0.571599 O\n0.709245 0.999940 0.400784 O\n0.922333 0.530734 0.312713 O\n0.255415 0.268453 0.337072 O\n0.211284 0.574097 0.969116 O\n0.821243 0.549960 0.829738 O\n0.227943 0.794804 0.271256 O\n0.819881 0.905280 0.541827 O\n0.095001 0.725915 0.431047 O\n0.990927 0.006008 0.620281 O\n0.290755 0.000060 0.599216 O\n0.077667 0.469266 0.687287 O\n0.990525 0.238224 0.142620 O\n",
"nsites": 84,
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"elements": [
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"Br",
"O"
],
"chemical_system": "Br-O-Sb",
"density": 5.289826945296089,
"density_atomic": 0.05107162617196302,
"volume": 1644.7488810550894,
"volume_molar": 11.791558662578863,
"formula_full": "Sb32 Br8 O44",
"formula_reduced": "Sb8Br2O11",
"formula_anonymous": "A2B8C11",
"energy": -504.52113073,
"energy_per_atom": -6.006203937261905,
"energy_above_hull": null,
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"energy_uncorrected": -470.02113073,
"band_gap": 2.6741,
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"total_magnetization": 6.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.523000Z",
"spacegroup": 2
},
{
"id": "mp-766788",
"created_at": "2022-09-04T14:40:23.520886Z",
"structure_string": "Li12 Fe4 P4 C4 O28\n1.0\n-6.490541 0.000000 0.000000\n0.066256 8.536936 0.000000\n-0.006675 -0.898355 -9.917559\nLi Fe P C O\n12 4 4 4 28\ndirect\n0.743337 0.896414 0.389766 Li\n0.745751 0.903765 0.879349 Li\n0.513968 0.724018 0.131982 Li\n0.986546 0.725529 0.611732 Li\n0.515354 0.724336 0.612483 Li\n0.253153 0.653755 0.399898 Li\n0.472503 0.280846 0.377100 Li\n0.028553 0.280768 0.376718 Li\n0.475544 0.274982 0.872276 Li\n0.021276 0.273437 0.873730 Li\n0.250796 0.097988 0.118521 Li\n0.251021 0.098520 0.614272 Li\n0.001771 0.733470 0.140184 Fe\n0.253355 0.662004 0.885769 Fe\n0.749551 0.335303 0.105774 Fe\n0.750423 0.334115 0.604808 Fe\n0.750628 0.590995 0.361569 P\n0.748671 0.588009 0.860792 P\n0.250088 0.409960 0.141930 P\n0.249878 0.413980 0.640933 P\n0.243949 0.962885 0.350274 C\n0.248451 0.964961 0.851203 C\n0.750863 0.036546 0.150637 C\n0.750135 0.035641 0.649928 C\n0.250094 0.929002 0.472213 O\n0.752477 0.890631 0.184037 O\n0.246816 0.931146 0.975687 O\n0.236165 0.849622 0.250479 O\n0.750741 0.890084 0.678338 O\n0.250460 0.849468 0.756057 O\n0.941263 0.691164 0.408225 O\n0.561047 0.689424 0.408919 O\n0.937322 0.688819 0.920326 O\n0.564379 0.691415 0.915370 O\n0.250797 0.576303 0.088175 O\n0.755331 0.571770 0.200677 O\n0.250448 0.579597 0.593630 O\n0.754291 0.573261 0.704203 O\n0.251049 0.427506 0.296859 O\n0.750226 0.423246 0.409154 O\n0.248236 0.425824 0.799235 O\n0.747294 0.422099 0.909860 O\n0.062756 0.309137 0.085462 O\n0.436923 0.311998 0.083525 O\n0.436187 0.310950 0.588190 O\n0.063588 0.310368 0.586771 O\n0.748954 0.150655 0.245188 O\n0.249635 0.107945 0.318308 O\n0.749718 0.149193 0.747206 O\n0.749759 0.066335 0.026189 O\n0.249123 0.108829 0.819571 O\n0.749359 0.071980 0.526522 O\n",
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"elements": [
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],
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"density_atomic": 0.09462712112455919,
"volume": 549.5253303918183,
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"formula_full": "Li12 Fe4 P4 C4 O28",
"formula_reduced": "Li3FePCO7",
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"energy": -375.03379066,
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"updated_at": "2021-11-28T01:34:53.195000Z",
"spacegroup": 1
},
{
"id": "mp-1186242",
"created_at": "2022-09-04T14:40:23.548450Z",
"structure_string": "Nd2 Hg1 Pb1\n1.0\n0.000000 3.883310 3.883310\n3.883310 0.000000 3.883310\n3.883310 3.883310 0.000000\nNd Hg Pb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Hg-Nd-Pb",
"density": 9.871726091770794,
"density_atomic": 0.03415260319319848,
"volume": 117.12137951453737,
"volume_molar": 17.633035836048112,
"formula_full": "Nd2 Hg1 Pb1",
"formula_reduced": "Nd2HgPb",
"formula_anonymous": "ABC2",
"energy": -15.59880575,
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"formation_energy": null,
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"energy_uncorrected": -15.59880575,
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"updated_at": "2021-11-28T01:34:54.920000Z",
"spacegroup": 225
},
{
"id": "mp-1191127",
"created_at": "2022-09-04T14:40:23.553783Z",
"structure_string": "Li2 Cr2 W4 O16\n1.0\n0.018488 -0.000001 -5.021832\n-4.694374 -5.749101 0.057908\n-4.694379 5.749105 0.057910\nLi Cr W O\n2 2 4 16\ndirect\n0.250001 0.837852 0.162148 Li\n0.750001 0.162136 0.837864 Li\n0.749987 0.675934 0.324069 Cr\n0.250006 0.324148 0.675849 Cr\n0.255723 0.836590 0.661218 W\n0.244280 0.338780 0.163410 W\n0.744271 0.163409 0.338798 W\n0.755729 0.661204 0.836594 W\n0.580592 0.696083 0.575677 O\n0.919405 0.424322 0.303916 O\n0.419395 0.303896 0.424335 O\n0.080608 0.575668 0.696106 O\n0.086564 0.798571 0.435272 O\n0.413426 0.564728 0.201422 O\n0.913439 0.201434 0.564728 O\n0.586563 0.435272 0.798567 O\n0.556938 0.195267 0.097495 O\n0.943067 0.902505 0.804735 O\n0.443064 0.804721 0.902488 O\n0.056940 0.097512 0.195278 O\n0.110354 0.317643 0.928762 O\n0.389647 0.071242 0.682359 O\n0.889646 0.682339 0.071253 O\n0.610354 0.928746 0.317657 O\n",
"nsites": 24,
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"elements": [
"Li",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-O-W",
"density": 6.795448584851175,
"density_atomic": 0.08854433539131838,
"volume": 271.0506538214206,
"volume_molar": 6.801271626677612,
"formula_full": "Li2 Cr2 W4 O16",
"formula_reduced": "LiCr(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -208.70445749,
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"spacegroup": 15
},
{
"id": "mp-1226430",
"created_at": "2022-09-04T14:40:23.563947Z",
"structure_string": "Co2 H30 Br4 N12 O4\n1.0\n5.581334 4.612165 -0.465100\n5.581334 -4.612165 -0.465100\n0.016017 0.000000 -11.483870\nCo H Br N O\n2 30 4 12 4\ndirect\n0.712161 0.287989 0.249880 Co\n0.287989 0.712161 0.749880 Co\n0.030184 0.415892 0.277187 H\n0.586654 0.969562 0.220248 H\n0.969562 0.586654 0.720248 H\n0.415892 0.030184 0.777187 H\n0.912125 0.547860 0.171513 H\n0.454477 0.085655 0.326865 H\n0.085655 0.454477 0.826865 H\n0.547860 0.912125 0.671513 H\n0.741009 0.439704 0.035176 H\n0.562037 0.257952 0.464559 H\n0.257952 0.562037 0.964559 H\n0.439704 0.741009 0.535176 H\n0.845065 0.576679 0.310727 H\n0.424187 0.154660 0.188495 H\n0.154660 0.424187 0.688495 H\n0.576679 0.845065 0.810727 H\n0.595025 0.289143 0.038347 H\n0.712761 0.404288 0.461240 H\n0.404288 0.712761 0.961240 H\n0.289143 0.595025 0.538347 H\n0.825225 0.212080 0.029067 H\n0.790217 0.173611 0.468777 H\n0.173611 0.790217 0.968777 H\n0.212080 0.825225 0.529067 H\n0.986265 0.032363 0.171744 H\n0.032363 0.986265 0.671744 H\n0.894661 0.952479 0.298327 H\n0.952479 0.894661 0.798327 H\n0.039661 0.100155 0.299529 H\n0.100155 0.039661 0.799529 H\n0.198949 0.209637 0.479436 Br\n0.786307 0.795864 0.008680 Br\n0.795864 0.786307 0.508680 Br\n0.209637 0.198949 0.979436 Br\n0.496843 0.501552 0.249503 N\n0.501552 0.496843 0.749503 N\n0.898848 0.477205 0.251483 N\n0.524680 0.100150 0.246770 N\n0.100150 0.524680 0.746770 N\n0.477205 0.898848 0.751483 N\n0.933053 0.068303 0.253941 N\n0.068303 0.933053 0.753941 N\n0.720402 0.308653 0.067071 N\n0.692546 0.279141 0.432389 N\n0.279141 0.692546 0.932389 N\n0.308653 0.720402 0.567071 N\n0.364758 0.496210 0.187447 O\n0.501564 0.633550 0.311598 O\n0.633550 0.501564 0.811598 O\n0.496210 0.364758 0.687447 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
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"H",
"Br",
"N",
"O"
],
"chemical_system": "Br-Co-H-N-O",
"density": 1.9656741576613306,
"density_atomic": 0.08796151710318997,
"volume": 591.1676118432272,
"volume_molar": 6.846335713986456,
"formula_full": "Co2 H30 Br4 N12 O4",
"formula_reduced": "CoH15Br2(N3O)2",
"formula_anonymous": "AB2C2D6E15",
"energy": -271.87513241,
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"updated_at": "2021-11-28T01:34:55.831000Z",
"spacegroup": 9
}
]
}