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{
"id": "mp-1202939",
"created_at": "2022-09-04T14:48:06.778221Z",
"structure_string": "Na4 Ni1 H38 W6 O40\n1.0\n7.470696 0.108556 2.568935\n0.031202 9.905672 3.800345\n-0.177224 -0.074173 12.575191\nNa Ni H W O\n4 1 38 6 40\ndirect\n0.778244 0.860333 0.417904 Na\n0.221756 0.139667 0.582096 Na\n0.588679 0.862928 0.199350 Na\n0.411321 0.137072 0.800650 Na\n0.000000 0.500000 0.000000 Ni\n0.784616 0.541066 0.205591 H\n0.215384 0.458934 0.794409 H\n0.074786 0.236150 0.042508 H\n0.925214 0.763850 0.957492 H\n0.665653 0.561887 0.972793 H\n0.334347 0.438113 0.027207 H\n0.756322 0.805741 0.665389 H\n0.243678 0.194259 0.334611 H\n0.557198 0.791065 0.679231 H\n0.442802 0.208935 0.320769 H\n0.111081 0.728529 0.503794 H\n0.888919 0.271471 0.496206 H\n0.171718 0.776312 0.368465 H\n0.828282 0.223688 0.631535 H\n0.900357 0.938720 0.152222 H\n0.099643 0.061280 0.847778 H\n0.969338 0.787593 0.185166 H\n0.030662 0.212407 0.814834 H\n0.410098 0.834126 0.457247 H\n0.589902 0.165874 0.542753 H\n0.418494 0.989311 0.381968 H\n0.581506 0.010689 0.618032 H\n0.649840 0.590804 0.555092 H\n0.350160 0.409196 0.444908 H\n0.805043 0.585786 0.441854 H\n0.194957 0.414214 0.558146 H\n0.648398 0.789167 0.987199 H\n0.351602 0.210833 0.012801 H\n0.722419 0.935446 0.944704 H\n0.277581 0.064554 0.055296 H\n0.237041 0.834243 0.159520 H\n0.762959 0.165757 0.840480 H\n0.171660 0.935832 0.229275 H\n0.828340 0.064168 0.770725 H\n0.507272 0.564555 0.274336 H\n0.492728 0.435445 0.725664 H\n0.607646 0.602078 0.352820 H\n0.392354 0.397922 0.647180 H\n0.859751 0.262112 0.268090 W\n0.140249 0.737888 0.731910 W\n0.706659 0.270744 0.044179 W\n0.293341 0.729256 0.955821 W\n0.863556 0.500244 0.769587 W\n0.136444 0.499756 0.230413 W\n0.892189 0.486698 0.175149 O\n0.107811 0.513302 0.824851 O\n0.967243 0.292600 0.069365 O\n0.032757 0.707400 0.930635 O\n0.763348 0.493175 0.960224 O\n0.236652 0.506825 0.039776 O\n0.656435 0.285224 0.201215 O\n0.343565 0.714776 0.798785 O\n0.845276 0.306726 0.873607 O\n0.154724 0.693274 0.126393 O\n0.903389 0.692558 0.735410 O\n0.096611 0.307442 0.264591 O\n0.728289 0.281055 0.405349 O\n0.271711 0.718945 0.594651 O\n0.902542 0.085853 0.302640 O\n0.097458 0.914147 0.697360 O\n0.726208 0.092911 0.079206 O\n0.273792 0.907089 0.920794 O\n0.484898 0.309368 0.028683 O\n0.515102 0.690632 0.971317 O\n0.653753 0.522669 0.738827 O\n0.346247 0.477331 0.261173 O\n0.011525 0.470333 0.642734 O\n0.988475 0.529667 0.357266 O\n0.660393 0.847679 0.627542 O\n0.339607 0.152321 0.372458 O\n0.065170 0.769858 0.434901 O\n0.934830 0.230142 0.565099 O\n0.886011 0.852509 0.216848 O\n0.113989 0.147491 0.783152 O\n0.481615 0.900919 0.385160 O\n0.518385 0.099081 0.614840 O\n0.685778 0.627345 0.468488 O\n0.314222 0.372655 0.531512 O\n0.730295 0.842974 0.000199 O\n0.269705 0.157026 0.999801 O\n0.278929 0.904542 0.179397 O\n0.721071 0.095458 0.820603 O\n0.603904 0.618573 0.270654 O\n0.396096 0.381427 0.729346 O\n",
"nsites": 89,
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"elements": [
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],
"chemical_system": "H-Na-Ni-O-W",
"density": 3.423495601564549,
"density_atomic": 0.0949752096234795,
"volume": 937.0866392696825,
"volume_molar": 6.34075016404199,
"formula_full": "Na4 Ni1 H38 W6 O40",
"formula_reduced": "Na4NiH38(W3O20)2",
"formula_anonymous": "AB4C6D38E40",
"energy": -555.2078711199999,
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"updated_at": "2021-11-28T01:38:31.238000Z",
"spacegroup": 2
},
{
"id": "mp-561139",
"created_at": "2022-09-04T14:48:06.886879Z",
"structure_string": "Rb16 Fe4 O14\n1.0\n17.743739 0.000000 0.000000\n0.000000 7.034687 0.000000\n0.000000 3.428805 6.187204\nRb Fe O\n16 4 14\ndirect\n0.710827 0.551882 0.232652 Rb\n0.581428 0.003724 0.639263 Rb\n0.789173 0.051882 0.232652 Rb\n0.289173 0.448118 0.767348 Rb\n0.690270 0.453054 0.781751 Rb\n0.418572 0.996276 0.360737 Rb\n0.309730 0.546946 0.218249 Rb\n0.505637 0.543272 0.228199 Rb\n0.809730 0.953054 0.781751 Rb\n0.994363 0.043272 0.228199 Rb\n0.081428 0.496276 0.360737 Rb\n0.005637 0.956728 0.771801 Rb\n0.494363 0.456728 0.771801 Rb\n0.918572 0.503724 0.639263 Rb\n0.190270 0.046946 0.218249 Rb\n0.210827 0.948118 0.767348 Rb\n0.097130 0.500330 0.857937 Fe\n0.402870 0.000330 0.857937 Fe\n0.597130 0.999670 0.142063 Fe\n0.902870 0.499670 0.142063 Fe\n0.323459 0.002358 0.042852 O\n0.398862 0.257668 0.581317 O\n0.898862 0.242332 0.418683 O\n0.101138 0.757668 0.581317 O\n0.176541 0.502358 0.042852 O\n0.395650 0.739650 0.835351 O\n0.895650 0.760350 0.164649 O\n0.601138 0.742332 0.418683 O\n0.000000 0.500000 0.000000 O\n0.604350 0.260350 0.164649 O\n0.676541 0.997642 0.957148 O\n0.823459 0.497642 0.957148 O\n0.500000 0.000000 0.000000 O\n0.104350 0.239650 0.835351 O\n",
"nsites": 34,
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"elements": [
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"volume": 772.297012628741,
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"formula_full": "Rb16 Fe4 O14",
"formula_reduced": "Rb8Fe2O7",
"formula_anonymous": "A2B7C8",
"energy": -170.66236467,
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"updated_at": "2021-11-28T01:38:23.981000Z",
"spacegroup": 14
},
{
"id": "mp-561067",
"created_at": "2022-09-04T14:48:06.899249Z",
"structure_string": "K1 Rb2 Fe1 F6\n1.0\n0.000000 4.514960 4.514960\n4.514960 0.000000 4.514960\n4.514960 4.514960 0.000000\nK Rb Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.782502 0.217498 0.782502 F\n0.217498 0.217498 0.782502 F\n0.782502 0.782502 0.217498 F\n0.782502 0.217498 0.217498 F\n0.217498 0.782502 0.217498 F\n0.217498 0.782502 0.782502 F\n",
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"elements": [
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],
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"density": 3.426822415513572,
"density_atomic": 0.05432606928176889,
"volume": 184.0736893393439,
"volume_molar": 11.085176674140403,
"formula_full": "K1 Rb2 Fe1 F6",
"formula_reduced": "KRb2FeF6",
"formula_anonymous": "ABC2D6",
"energy": -52.388547110000005,
"energy_per_atom": -5.238854711,
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"updated_at": "2021-11-28T01:38:26.587000Z",
"spacegroup": 225
},
{
"id": "mp-13941",
"created_at": "2022-09-04T14:48:06.947916Z",
"structure_string": "Sr2 Yb1 Re1 O6\n1.0\n0.000000 4.145224 4.145224\n4.145224 0.000000 4.145224\n4.145224 4.145224 0.000000\nSr Yb Re O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Re\n0.767389 0.232611 0.767389 O\n0.232611 0.232611 0.767389 O\n0.767389 0.767389 0.232611 O\n0.767389 0.232611 0.232611 O\n0.232611 0.767389 0.232611 O\n0.232611 0.767389 0.767389 O\n",
"nsites": 10,
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"elements": [
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"Re",
"O"
],
"chemical_system": "O-Re-Sr-Yb",
"density": 7.349346886774573,
"density_atomic": 0.07019820261963941,
"volume": 142.45378979549957,
"volume_molar": 8.5787677394395,
"formula_full": "Sr2 Yb1 Re1 O6",
"formula_reduced": "Sr2YbReO6",
"formula_anonymous": "ABC2D6",
"energy": -76.55357488,
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"updated_at": "2021-11-28T01:38:31.696000Z",
"spacegroup": 225
},
{
"id": "mp-1185355",
"created_at": "2022-09-04T14:48:06.859048Z",
"structure_string": "Li2 Eu6\n1.0\n3.798618 -6.579399 0.000000\n3.798618 6.579399 0.000000\n0.000000 0.000000 6.223097\nLi Eu\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.830801 0.169199 0.750000 Eu\n0.338398 0.169199 0.750000 Eu\n0.830801 0.661602 0.750000 Eu\n0.169199 0.830801 0.250000 Eu\n0.661602 0.830801 0.250000 Eu\n0.169199 0.338398 0.250000 Eu\n",
"nsites": 8,
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"elements": [
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],
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"density_atomic": 0.025718259529324744,
"volume": 311.06304028381686,
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"formula_full": "Li2 Eu6",
"formula_reduced": "LiEu3",
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"energy": -64.70318262,
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"spacegroup": 194
},
{
"id": "mp-849464",
"created_at": "2022-09-04T14:48:10.076347Z",
"structure_string": "Li3 Mn5 Cu2 O12\n1.0\n5.173515 0.123678 -0.087899\n2.314614 4.628512 0.087899\n-0.575550 0.906906 9.694887\nLi Mn Cu O\n3 5 2 12\ndirect\n0.323465 0.860479 0.986340 Li\n0.860479 0.323465 0.513660 Li\n0.918464 0.918464 0.750000 Li\n0.075261 0.075261 0.250000 Mn\n0.410456 0.410456 0.250000 Mn\n0.582510 0.582510 0.750000 Mn\n0.503701 0.997835 0.507054 Mn\n0.997835 0.503701 0.992946 Mn\n0.264026 0.264026 0.750000 Cu\n0.749161 0.749161 0.250000 Cu\n0.167780 0.313978 0.382548 O\n0.068897 0.743208 0.138571 O\n0.313978 0.167780 0.117452 O\n0.287282 0.553460 0.856974 O\n0.255707 0.962819 0.644696 O\n0.553460 0.287282 0.643026 O\n0.431981 0.737328 0.349680 O\n0.743208 0.068897 0.361429 O\n0.737328 0.431981 0.150320 O\n0.656732 0.809450 0.882217 O\n0.962819 0.255707 0.855304 O\n0.809450 0.656732 0.617783 O\n",
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"volume": 228.5379616635536,
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"formula_full": "Li3 Mn5 Cu2 O12",
"formula_reduced": "Li3Mn5(CuO6)2",
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"energy": -158.68745601,
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},
{
"id": "mp-1103851",
"created_at": "2022-09-04T14:48:06.939169Z",
"structure_string": "Ce6 Pd8\n1.0\n4.360979 -6.777967 0.000000\n4.360979 6.777967 0.000000\n-6.173545 0.000000 5.181343\nCe Pd\n6 8\ndirect\n0.974942 0.595462 0.719351 Ce\n0.719351 0.974942 0.595462 Ce\n0.595462 0.719351 0.974942 Ce\n0.025058 0.404538 0.280649 Ce\n0.280649 0.025058 0.404538 Ce\n0.404538 0.280649 0.025058 Ce\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.940385 0.776527 0.447353 Pd\n0.447353 0.940385 0.776527 Pd\n0.776527 0.447353 0.940385 Pd\n0.059615 0.223473 0.552647 Pd\n0.552647 0.059615 0.223473 Pd\n0.223473 0.552647 0.059615 Pd\n",
"nsites": 14,
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"elements": [
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],
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"density": 9.172929285879185,
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"volume": 306.3061976505392,
"volume_molar": 13.17585027079949,
"formula_full": "Ce6 Pd8",
"formula_reduced": "Ce3Pd4",
"formula_anonymous": "A3B4",
"energy": -87.27340359,
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"spacegroup": 148
},
{
"id": "mp-775288",
"created_at": "2022-09-04T14:48:07.341990Z",
"structure_string": "Cr3 Fe2 Sb3 O16\n1.0\n3.036085 5.241700 0.000000\n-3.036085 5.241700 0.000000\n0.000000 0.033526 9.166372\nCr Fe Sb O\n3 2 3 16\ndirect\n0.167818 0.664918 0.210065 Cr\n0.664918 0.167818 0.210065 Cr\n0.829642 0.829642 0.710171 Cr\n0.342753 0.342753 0.489554 Fe\n0.673558 0.673558 0.995903 Fe\n0.167379 0.167379 0.210733 Sb\n0.333690 0.829640 0.712339 Sb\n0.829640 0.333690 0.712339 Sb\n0.169906 0.669020 0.601266 O\n0.474167 0.474167 0.325247 O\n0.332459 0.332459 0.098165 O\n0.999597 0.999597 0.315042 O\n0.997872 0.997872 0.820909 O\n0.669020 0.169906 0.601266 O\n0.049351 0.482321 0.337319 O\n0.482321 0.049351 0.337319 O\n0.835047 0.835047 0.112601 O\n0.165013 0.165013 0.599693 O\n0.518949 0.953683 0.836863 O\n0.953683 0.518949 0.836863 O\n0.664237 0.664237 0.593744 O\n0.331149 0.828809 0.103210 O\n0.516911 0.516911 0.841546 O\n0.828809 0.331149 0.103210 O\n",
"nsites": 24,
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"density": 5.05955399853052,
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"volume": 291.7518115197519,
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"formula_full": "Cr3 Fe2 Sb3 O16",
"formula_reduced": "Cr3Fe2Sb3O16",
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"energy": -181.57896996,
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{
"id": "mp-1180247",
"created_at": "2022-09-04T14:48:07.362817Z",
"structure_string": "Na2 Cd2 P4 N2 O20\n1.0\n8.571589 4.843350 0.000000\n-8.571589 4.843350 0.000000\n0.000000 1.606357 5.785543\nNa Cd P N O\n2 2 4 2 20\ndirect\n0.467751 0.604410 0.730780 Na\n0.604410 0.467751 0.230780 Na\n0.238507 0.791774 0.501060 Cd\n0.791774 0.238507 0.001060 Cd\n0.414337 0.981587 0.928923 P\n0.981587 0.414337 0.428923 P\n0.815455 0.565519 0.635735 P\n0.565519 0.815455 0.135735 P\n0.061468 0.988152 0.026033 N\n0.988152 0.061468 0.526033 N\n0.840901 0.455706 0.470868 O\n0.455706 0.840901 0.970868 O\n0.976665 0.325726 0.667010 O\n0.325726 0.976665 0.167010 O\n0.304508 0.936799 0.761812 O\n0.936799 0.304508 0.261812 O\n0.147338 0.574627 0.329152 O\n0.574627 0.147338 0.829152 O\n0.783793 0.483053 0.890244 O\n0.483053 0.783793 0.390244 O\n0.975129 0.732982 0.578839 O\n0.732982 0.975129 0.078839 O\n0.568488 0.673164 0.072078 O\n0.673164 0.568488 0.572078 O\n0.131832 0.127116 0.509599 O\n0.127116 0.131832 0.009599 O\n0.255673 0.293147 0.434095 O\n0.293147 0.255673 0.934095 O\n0.190724 0.552069 0.716270 O\n0.552069 0.190724 0.216270 O\n",
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"elements": [
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