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{
"id": "mp-1196499",
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"structure_string": "Ba20 Zn5 Hg99\n1.0\n0.000000 12.094831 12.094831\n12.094831 0.000000 12.094831\n12.094831 12.094831 0.000000\nBa Zn Hg\n20 5 99\ndirect\n0.596618 0.596618 0.210145 Ba\n0.596618 0.210145 0.596618 Ba\n0.210145 0.596618 0.596618 Ba\n0.596618 0.596618 0.596618 Ba\n0.843829 0.843829 0.468512 Ba\n0.843829 0.468512 0.843829 Ba\n0.468512 0.843829 0.843829 Ba\n0.843829 0.843829 0.843829 Ba\n0.185150 0.185150 0.814850 Ba\n0.814850 0.185150 0.814850 Ba\n0.185150 0.814850 0.814850 Ba\n0.814850 0.814850 0.185150 Ba\n0.185150 0.814850 0.185150 Ba\n0.814850 0.185150 0.185150 Ba\n0.051378 0.051378 0.448622 Ba\n0.448622 0.051378 0.448622 Ba\n0.051378 0.448622 0.448622 Ba\n0.448622 0.448622 0.051378 Ba\n0.051378 0.448622 0.051378 Ba\n0.448622 0.051378 0.051378 Ba\n0.000000 0.000000 0.000000 Zn\n0.130850 0.130850 0.607449 Zn\n0.130850 0.607449 0.130850 Zn\n0.607449 0.130850 0.130850 Zn\n0.130850 0.130850 0.130850 Zn\n0.417647 0.826255 0.108347 Hg\n0.647751 0.417648 0.108347 Hg\n0.826255 0.647751 0.108347 Hg\n0.647751 0.826255 0.108347 Hg\n0.826255 0.417648 0.108347 Hg\n0.417647 0.647751 0.108347 Hg\n0.647751 0.108347 0.826255 Hg\n0.826255 0.108347 0.417647 Hg\n0.417648 0.108347 0.647751 Hg\n0.417648 0.108347 0.826255 Hg\n0.647751 0.108347 0.417647 Hg\n0.826255 0.108347 0.647751 Hg\n0.108347 0.647751 0.417648 Hg\n0.108347 0.826255 0.647751 Hg\n0.108347 0.417648 0.826255 Hg\n0.108347 0.417648 0.647751 Hg\n0.108347 0.647751 0.826255 Hg\n0.108347 0.826255 0.417647 Hg\n0.826255 0.417648 0.647751 Hg\n0.417647 0.647751 0.826255 Hg\n0.647751 0.826255 0.417647 Hg\n0.826255 0.647751 0.417647 Hg\n0.417648 0.826255 0.647751 Hg\n0.647751 0.417647 0.826255 Hg\n0.617709 0.795616 0.968966 Hg\n0.617709 0.617709 0.968966 Hg\n0.795616 0.617709 0.968966 Hg\n0.617709 0.968966 0.795616 Hg\n0.795616 0.968966 0.617709 Hg\n0.617709 0.968966 0.617709 Hg\n0.968966 0.617709 0.617709 Hg\n0.968966 0.795616 0.617709 Hg\n0.968966 0.617709 0.795616 Hg\n0.795616 0.617709 0.617709 Hg\n0.617709 0.617709 0.795616 Hg\n0.617709 0.795616 0.617709 Hg\n0.999133 0.295017 0.706716 Hg\n0.999133 0.999133 0.706716 Hg\n0.295017 0.999133 0.706716 Hg\n0.999133 0.706716 0.295017 Hg\n0.295017 0.706716 0.999133 Hg\n0.999133 0.706716 0.999133 Hg\n0.706716 0.999133 0.999133 Hg\n0.706716 0.295017 0.999133 Hg\n0.706716 0.999133 0.295017 Hg\n0.295017 0.999133 0.999133 Hg\n0.999133 0.999133 0.295017 Hg\n0.999133 0.295017 0.999133 Hg\n0.452924 0.827196 0.266956 Hg\n0.452924 0.452924 0.266956 Hg\n0.827196 0.452924 0.266956 Hg\n0.452924 0.266956 0.827196 Hg\n0.827196 0.266956 0.452924 Hg\n0.452924 0.266956 0.452924 Hg\n0.266956 0.452924 0.452924 Hg\n0.266956 0.827196 0.452924 Hg\n0.266956 0.452924 0.827196 Hg\n0.827196 0.452924 0.452924 Hg\n0.452924 0.452924 0.827196 Hg\n0.452924 0.827196 0.452924 Hg\n0.201235 0.201235 0.396295 Hg\n0.201235 0.396295 0.201235 Hg\n0.396295 0.201235 0.201235 Hg\n0.201235 0.201235 0.201235 Hg\n0.326561 0.326561 0.020317 Hg\n0.326561 0.020317 0.326561 Hg\n0.020317 0.326561 0.326561 Hg\n0.326561 0.326561 0.326561 Hg\n0.453849 0.453849 0.638454 Hg\n0.453849 0.638454 0.453849 Hg\n0.638454 0.453849 0.453849 Hg\n0.453849 0.453849 0.453849 Hg\n0.064136 0.064136 0.807593 Hg\n0.064136 0.807593 0.064136 Hg\n0.807593 0.064136 0.064136 Hg\n0.064136 0.064136 0.064136 Hg\n0.928779 0.928779 0.213664 Hg\n0.928779 0.213664 0.928779 Hg\n0.213664 0.928779 0.928779 Hg\n0.928779 0.928779 0.928779 Hg\n0.236452 0.966426 0.560670 Hg\n0.236452 0.236452 0.560670 Hg\n0.966426 0.236452 0.560670 Hg\n0.236452 0.560670 0.966426 Hg\n0.966426 0.560670 0.236452 Hg\n0.236452 0.560670 0.236452 Hg\n0.560670 0.236452 0.236452 Hg\n0.560670 0.966426 0.236452 Hg\n0.560670 0.236452 0.966426 Hg\n0.966426 0.236452 0.236452 Hg\n0.236452 0.236452 0.966426 Hg\n0.236452 0.966426 0.236452 Hg\n0.326630 0.326630 0.673370 Hg\n0.673370 0.326630 0.673370 Hg\n0.326630 0.673370 0.673370 Hg\n0.673370 0.673370 0.326630 Hg\n0.326630 0.673370 0.326630 Hg\n0.673370 0.326630 0.326630 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 124,
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"elements": [
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"Zn",
"Hg"
],
"chemical_system": "Ba-Hg-Zn",
"density": 10.7612204202169,
"density_atomic": 0.03504227361661585,
"volume": 3538.5831797513115,
"volume_molar": 17.185359676960307,
"formula_full": "Ba20 Zn5 Hg99",
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"energy": -111.30668816,
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"updated_at": "2021-11-28T01:37:47.791000Z",
"spacegroup": 216
},
{
"id": "mp-557836",
"created_at": "2022-09-04T14:46:55.341180Z",
"structure_string": "Na10 B4 P6 O26\n1.0\n11.746811 0.000000 0.000000\n0.000000 6.792599 0.000000\n0.000000 3.298381 7.042790\nNa B P O\n10 4 6 26\ndirect\n0.898702 0.619688 0.721832 Na\n0.669224 0.524970 0.507744 Na\n0.391845 0.647848 0.732711 Na\n0.763935 0.098922 0.964675 Na\n0.263935 0.901078 0.035325 Na\n0.668029 0.048225 0.488031 Na\n0.398702 0.380312 0.278168 Na\n0.168029 0.951775 0.511969 Na\n0.891845 0.352152 0.267289 Na\n0.169224 0.475030 0.492256 Na\n0.487100 0.211228 0.001556 B\n0.535904 0.867479 0.996136 B\n0.987100 0.788772 0.998444 B\n0.035904 0.132521 0.003864 B\n0.436778 0.844015 0.320406 P\n0.423265 0.158091 0.693350 P\n0.650827 0.500209 0.011039 P\n0.150827 0.499791 0.988961 P\n0.936778 0.155985 0.679594 P\n0.923265 0.841909 0.306650 P\n0.632723 0.748475 0.969865 O\n0.972328 0.262186 0.821177 O\n0.522598 0.258271 0.559851 O\n0.404782 0.268386 0.837196 O\n0.472328 0.737814 0.178823 O\n0.948258 0.089979 0.161357 O\n0.820361 0.246137 0.597542 O\n0.075548 0.929356 0.007554 O\n0.022598 0.741729 0.440149 O\n0.132723 0.251525 0.030135 O\n0.028972 0.192045 0.532917 O\n0.310668 0.164991 0.594449 O\n0.810668 0.835009 0.405551 O\n0.223065 0.510850 0.146651 O\n0.528972 0.807955 0.467083 O\n0.575548 0.070644 0.992446 O\n0.723065 0.489150 0.853349 O\n0.320361 0.753863 0.402458 O\n0.023068 0.578436 0.002836 O\n0.418082 0.095436 0.181905 O\n0.904782 0.731614 0.162804 O\n0.196148 0.628092 0.789544 O\n0.696148 0.371908 0.210456 O\n0.523068 0.421564 0.997164 O\n0.448258 0.910021 0.838643 O\n0.918082 0.904564 0.818095 O\n",
"nsites": 46,
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"elements": [
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"B",
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],
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"density": 2.5854783198579576,
"density_atomic": 0.0818572470387178,
"volume": 561.953909569453,
"volume_molar": 7.356881617520775,
"formula_full": "Na10 B4 P6 O26",
"formula_reduced": "Na5B2P3O13",
"formula_anonymous": "A2B3C5D13",
"energy": -324.69221661,
"energy_per_atom": -7.058526448043478,
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"updated_at": "2021-11-28T01:37:47.792000Z",
"spacegroup": 4
},
{
"id": "mp-1213457",
"created_at": "2022-09-04T14:46:58.516177Z",
"structure_string": "Dy12 Ni4 Ge8\n1.0\n4.175324 0.000000 0.000000\n0.000000 11.325941 0.000000\n0.000000 0.000000 11.391391\nDy Ni Ge\n12 4 8\ndirect\n0.250000 0.373372 0.058405 Dy\n0.750000 0.626628 0.941595 Dy\n0.750000 0.873372 0.441595 Dy\n0.250000 0.126628 0.558405 Dy\n0.250000 0.695735 0.217429 Dy\n0.750000 0.304265 0.782571 Dy\n0.750000 0.195735 0.282571 Dy\n0.250000 0.804265 0.717429 Dy\n0.250000 0.441618 0.382387 Dy\n0.750000 0.558382 0.617613 Dy\n0.750000 0.941618 0.117613 Dy\n0.250000 0.058382 0.882387 Dy\n0.250000 0.133111 0.130719 Ni\n0.750000 0.866889 0.869281 Ni\n0.750000 0.633111 0.369281 Ni\n0.250000 0.366889 0.630719 Ni\n0.250000 0.687941 0.480028 Ge\n0.750000 0.312059 0.519972 Ge\n0.750000 0.187941 0.019972 Ge\n0.250000 0.812059 0.980028 Ge\n0.250000 0.002627 0.306763 Ge\n0.750000 0.997373 0.693237 Ge\n0.750000 0.502627 0.193237 Ge\n0.250000 0.497373 0.806763 Ge\n",
"nsites": 24,
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"elements": [
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"Ni",
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],
"chemical_system": "Dy-Ge-Ni",
"density": 8.525960792671764,
"density_atomic": 0.044552287355193225,
"volume": 538.6928803152111,
"volume_molar": 13.517018131950143,
"formula_full": "Dy12 Ni4 Ge8",
"formula_reduced": "Dy3NiGe2",
"formula_anonymous": "AB2C3",
"energy": -134.34749046,
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"updated_at": "2021-11-28T01:37:47.792000Z",
"spacegroup": 62
},
{
"id": "mp-1219584",
"created_at": "2022-09-04T14:46:58.721931Z",
"structure_string": "Rb1 N1 O3\n1.0\n4.509225 -0.074672 1.495286\n1.056587 4.384325 1.495286\n-0.096438 -0.074672 4.749704\nRb N O\n1 1 3\ndirect\n0.494914 0.494914 0.494914 Rb\n0.033743 0.033743 0.033743 N\n0.294442 0.904900 0.904900 O\n0.904900 0.294442 0.904900 O\n0.904900 0.904900 0.294442 O\n",
"nsites": 5,
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],
"chemical_system": "N-O-Rb",
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"density_atomic": 0.052463444106474244,
"volume": 95.30445599134761,
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"formula_full": "Rb1 N1 O3",
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"updated_at": "2021-11-28T01:37:47.793000Z",
"spacegroup": 160
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{
"id": "mp-643123",
"created_at": "2022-09-04T14:46:56.965168Z",
"structure_string": "K10 Ag2 N4 O4\n1.0\n13.902954 0.000000 0.000000\n0.000000 5.244482 0.000000\n0.000000 0.005128 6.925522\nK Ag N O\n10 2 4 4\ndirect\n0.712581 0.514673 0.912174 K\n0.281316 0.511572 0.598125 K\n0.781316 0.488428 0.401875 K\n0.212581 0.485327 0.087826 K\n0.877065 0.999575 0.030307 K\n0.119204 0.996625 0.480407 K\n0.619204 0.003375 0.519593 K\n0.377065 0.000425 0.969693 K\n0.502175 0.467868 0.247984 K\n0.002175 0.532132 0.752016 K\n0.998344 0.496333 0.250415 Ag\n0.498344 0.503667 0.749585 Ag\n0.855680 0.986665 0.597296 N\n0.155108 0.971259 0.891176 N\n0.655108 0.028741 0.108824 N\n0.355680 0.013335 0.402704 N\n0.882883 0.498885 0.066535 O\n0.115427 0.494680 0.430392 O\n0.615427 0.505320 0.569608 O\n0.382883 0.501115 0.933465 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.03960662144350812,
"volume": 504.96607059823276,
"volume_molar": 15.204883780833276,
"formula_full": "K10 Ag2 N4 O4",
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"formula_anonymous": "AB2C2D5",
"energy": -73.88157699000001,
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"updated_at": "2021-11-28T01:37:47.794000Z",
"spacegroup": 4
},
{
"id": "mp-4210",
"created_at": "2022-09-04T14:47:04.201671Z",
"structure_string": "Sm2 Cu1 O4\n1.0\n-1.968241 1.968241 6.057943\n1.968241 -1.968241 6.057943\n1.968241 1.968241 -6.057943\nSm Cu O\n2 1 4\ndirect\n0.650507 0.650507 0.000000 Sm\n0.349493 0.349493 0.000000 Sm\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
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"elements": [
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"O"
],
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"density_atomic": 0.07456865632653065,
"volume": 93.8732216032902,
"volume_molar": 8.07596791556695,
"formula_full": "Sm2 Cu1 O4",
"formula_reduced": "Sm2CuO4",
"formula_anonymous": "AB2C4",
"energy": -54.46466507,
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"updated_at": "2021-11-28T01:37:47.795000Z",
"spacegroup": 139
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{
"id": "mp-1221106",
"created_at": "2022-09-04T14:46:41.602057Z",
"structure_string": "Na2 Mg6 In2 Mo10 O40\n1.0\n7.111719 0.000000 0.000000\n1.347331 7.046914 0.000000\n0.799115 0.695700 18.231257\nNa Mg In Mo O\n2 6 2 10 40\ndirect\n0.365515 0.162072 0.216385 Na\n0.633628 0.837480 0.783267 Na\n0.323491 0.426350 0.385974 Mg\n0.672113 0.576264 0.616624 Mg\n0.308444 0.675491 0.005972 Mg\n0.278842 0.921629 0.628600 Mg\n0.749756 0.798701 0.231673 Mg\n0.250606 0.199149 0.764875 Mg\n0.686855 0.329333 0.992303 In\n0.720165 0.077373 0.374798 In\n0.253546 0.953288 0.415310 Mo\n0.748048 0.044164 0.587396 Mo\n0.773680 0.561103 0.406847 Mo\n0.227269 0.439409 0.593621 Mo\n0.770443 0.808387 0.026097 Mo\n0.233214 0.187397 0.973749 Mo\n0.819701 0.279140 0.192161 Mo\n0.182614 0.721419 0.808328 Mo\n0.282047 0.674242 0.214164 Mo\n0.718038 0.324968 0.783973 Mo\n0.683335 0.298876 0.111007 O\n0.313020 0.700970 0.891099 O\n0.709245 0.612639 0.498686 O\n0.291887 0.388034 0.500277 O\n0.331623 0.712381 0.391745 O\n0.670245 0.287077 0.609243 O\n0.063306 0.203375 0.170954 O\n0.937204 0.797561 0.829221 O\n0.446332 0.833099 0.230412 O\n0.555209 0.166037 0.769430 O\n0.019957 0.465062 0.397009 O\n0.978873 0.534420 0.602775 O\n0.747094 0.851282 0.121295 O\n0.254883 0.148122 0.878696 O\n0.723550 0.102440 0.255448 O\n0.275900 0.896473 0.744183 O\n0.700561 0.031595 0.976287 O\n0.299409 0.965166 0.022032 O\n0.012755 0.713721 0.005431 O\n0.989555 0.286974 0.996676 O\n0.299969 0.617371 0.120151 O\n0.700830 0.387549 0.878383 O\n0.042069 0.786019 0.235999 O\n0.956690 0.213362 0.763678 O\n0.336228 0.455288 0.270561 O\n0.664183 0.544146 0.729355 O\n0.789023 0.505461 0.231987 O\n0.213020 0.492889 0.768677 O\n0.729571 0.783088 0.350163 O\n0.270673 0.215010 0.647710 O\n0.406894 0.118063 0.375174 O\n0.591892 0.883833 0.624587 O\n0.252101 0.963430 0.511421 O\n0.749165 0.032188 0.489145 O\n0.635941 0.381149 0.382677 O\n0.360476 0.622734 0.616621 O\n0.024414 0.041948 0.377866 O\n0.979716 0.960638 0.620503 O\n0.618511 0.637192 0.004257 O\n0.376678 0.365980 0.997061 O\n",
"nsites": 60,
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"elements": [
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"In",
"Mo",
"O"
],
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"density": 3.6727121063792048,
"density_atomic": 0.06566910198010541,
"volume": 913.6716993355128,
"volume_molar": 9.170432636378095,
"formula_full": "Na2 Mg6 In2 Mo10 O40",
"formula_reduced": "NaMg3In(MoO4)5",
"formula_anonymous": "ABC3D5E20",
"energy": -460.04745752,
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