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{
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{
"id": "mp-1197203",
"created_at": "2022-09-04T14:40:26.258227Z",
"structure_string": "Cd4 Ag8 Ge4 S16\n1.0\n6.687998 0.000000 0.000000\n0.000000 8.152969 0.000000\n0.000000 0.000000 13.955631\nCd Ag Ge S\n4 8 4 16\ndirect\n0.795116 0.013304 0.157786 Cd\n0.295116 0.986696 0.842214 Cd\n0.295116 0.513304 0.342214 Cd\n0.795116 0.486696 0.657786 Cd\n0.283563 0.261650 0.075449 Ag\n0.783563 0.738350 0.924551 Ag\n0.783563 0.761650 0.424551 Ag\n0.283563 0.238350 0.575449 Ag\n0.802166 0.500791 0.158952 Ag\n0.302166 0.499209 0.841048 Ag\n0.302166 0.000791 0.341048 Ag\n0.802166 0.999209 0.658952 Ag\n0.788541 0.240958 0.909251 Ge\n0.288541 0.759042 0.090749 Ge\n0.288541 0.740958 0.590749 Ge\n0.788541 0.259042 0.409251 Ge\n0.670745 0.258217 0.060211 S\n0.170745 0.741783 0.939789 S\n0.170745 0.758217 0.439789 S\n0.670745 0.241783 0.560211 S\n0.678975 0.011725 0.835672 S\n0.178975 0.988275 0.164328 S\n0.178975 0.511725 0.664328 S\n0.678975 0.488275 0.335672 S\n0.125448 0.244327 0.907432 S\n0.625448 0.755673 0.092568 S\n0.625448 0.744327 0.592568 S\n0.125448 0.255673 0.407432 S\n0.681336 0.471413 0.834753 S\n0.181336 0.528587 0.165247 S\n0.181336 0.971413 0.665247 S\n0.681336 0.028587 0.334753 S\n",
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"formula_full": "Cd4 Ag8 Ge4 S16",
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"spacegroup": 33
},
{
"id": "mp-542200",
"created_at": "2022-09-04T14:43:07.953194Z",
"structure_string": "Cd2 Ag8 Ge4 S14\n1.0\n3.466608 8.904837 0.000000\n-3.466608 8.904837 0.000000\n0.000000 0.598306 10.633342\nCd Ag Ge S\n2 8 4 14\ndirect\n0.969388 0.329883 0.289516 Cd\n0.329883 0.969388 0.789516 Cd\n0.824818 0.184566 0.999705 Ag\n0.184566 0.824818 0.499705 Ag\n0.613375 0.259649 0.386170 Ag\n0.259649 0.613375 0.886170 Ag\n0.469730 0.108207 0.097601 Ag\n0.108207 0.469730 0.597601 Ag\n0.602701 0.844798 0.445096 Ag\n0.844798 0.602701 0.945096 Ag\n0.397663 0.747115 0.168655 Ge\n0.747115 0.397663 0.668655 Ge\n0.034906 0.689543 0.243826 Ge\n0.689543 0.034906 0.743826 Ge\n0.803440 0.134519 0.595875 S\n0.134519 0.803440 0.095875 S\n0.700123 0.967305 0.283735 S\n0.967305 0.700123 0.783735 S\n0.083950 0.453541 0.141480 S\n0.453541 0.083950 0.641480 S\n0.465908 0.864057 0.016723 S\n0.864057 0.465908 0.516723 S\n0.293203 0.936877 0.338985 S\n0.936877 0.293203 0.838985 S\n0.404734 0.673797 0.703357 S\n0.673797 0.404734 0.203357 S\n0.219171 0.558035 0.416077 S\n0.558035 0.219171 0.916077 S\n",
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],
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"density": 4.621826450208731,
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"volume": 656.4935856956275,
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"formula_full": "Cd2 Ag8 Ge4 S14",
"formula_reduced": "CdAg4Ge2S7",
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"energy": -115.98304038,
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"updated_at": "2021-11-28T01:35:56.975000Z",
"spacegroup": 9
},
{
"id": "mp-554105",
"created_at": "2022-09-04T14:43:16.372463Z",
"structure_string": "Cd2 Ag4 Ge2 S8\n1.0\n6.714564 0.000000 0.000000\n0.000000 7.134033 0.000000\n0.000000 0.000000 7.915235\nCd Ag Ge S\n2 4 2 8\ndirect\n0.015789 0.145034 0.000000 Cd\n0.515789 0.854966 0.500000 Cd\n0.495608 0.321050 0.243513 Ag\n0.495608 0.321050 0.756487 Ag\n0.995608 0.678950 0.743513 Ag\n0.995608 0.678950 0.256487 Ag\n0.012288 0.174760 0.500000 Ge\n0.512288 0.825240 0.000000 Ge\n0.176518 0.820725 0.000000 S\n0.618659 0.666665 0.768960 S\n0.629972 0.120202 0.000000 S\n0.676518 0.179275 0.500000 S\n0.118659 0.333335 0.731040 S\n0.618659 0.666665 0.231040 S\n0.129972 0.879798 0.500000 S\n0.118659 0.333335 0.268960 S\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.634009635795409,
"density_atomic": 0.042199104760140944,
"volume": 379.15496290605574,
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"formula_full": "Cd2 Ag4 Ge2 S8",
"formula_reduced": "CdAg2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -64.97306318999999,
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"updated_at": "2021-11-28T01:36:03.843000Z",
"spacegroup": 31
},
{
"id": "mp-1184477",
"created_at": "2022-09-04T14:39:41.552967Z",
"structure_string": "Gd1 Cd1 Ag2\n1.0\n0.000000 3.528656 3.528656\n3.528656 0.000000 3.528656\n3.528656 3.528656 0.000000\nGd Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ag-Cd-Gd",
"density": 9.172518179210966,
"density_atomic": 0.04551997651240529,
"volume": 87.87350755574103,
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"formula_full": "Gd1 Cd1 Ag2",
"formula_reduced": "GdCdAg2",
"formula_anonymous": "ABC2",
"energy": -21.7744553,
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"energy_uncorrected": -21.7744553,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.362000Z",
"spacegroup": 225
},
{
"id": "mp-1215684",
"created_at": "2022-09-04T14:41:58.059248Z",
"structure_string": "Zn3 Cd1 Ga2 Ag2 S8\n1.0\n-0.001274 -0.004150 -6.475976\n0.012107 -6.771367 -0.004447\n-8.004443 0.014198 -0.001686\nZn Cd Ga Ag S\n3 1 2 2 8\ndirect\n0.002834 0.166028 0.750989 Zn\n0.501246 0.827636 0.250942 Zn\n0.502352 0.832740 0.749531 Zn\n0.000559 0.168473 0.248449 Cd\n0.501460 0.324836 0.504930 Ga\n0.002243 0.677694 0.995043 Ga\n0.007104 0.664630 0.502403 Ag\n0.502444 0.338748 0.997251 Ag\n0.856801 0.315903 0.515615 S\n0.360440 0.695321 0.999461 S\n0.401718 0.655194 0.500762 S\n0.897440 0.353839 0.984685 S\n0.395596 0.161604 0.266411 S\n0.368975 0.160072 0.733747 S\n0.865610 0.815302 0.233439 S\n0.870779 0.841981 0.766341 S\n",
"nsites": 16,
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"elements": [
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"Cd",
"Ga",
"Ag",
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],
"chemical_system": "Ag-Cd-Ga-S-Zn",
"density": 4.35398033068959,
"density_atomic": 0.04558362523561105,
"volume": 351.00323673906496,
"volume_molar": 13.21119311786408,
"formula_full": "Zn3 Cd1 Ga2 Ag2 S8",
"formula_reduced": "Zn3CdGa2(AgS4)2",
"formula_anonymous": "AB2C2D3E8",
"energy": -63.60037972,
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"updated_at": "2021-11-28T01:35:32.243000Z",
"spacegroup": 1
},
{
"id": "mp-1226965",
"created_at": "2022-09-04T14:39:33.537133Z",
"structure_string": "Cd2 Ga1 Ag1 Se2 S2\n1.0\n-4.167966 0.000000 0.000000\n0.000000 -0.038399 -6.903600\n0.000000 -7.343452 -0.040526\nCd Ga Ag Se S\n2 1 1 2 2\ndirect\n0.500000 0.044523 0.172687 Cd\n0.500000 0.513905 0.842096 Cd\n0.000000 0.021916 0.666405 Ga\n0.000000 0.504890 0.317652 Ag\n0.000000 0.372369 0.659179 Se\n0.000000 0.888632 0.359618 Se\n0.500000 0.404310 0.162723 S\n0.500000 0.904456 0.819640 S\n",
"nsites": 8,
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"elements": [
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"S"
],
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"density": 4.907600824512129,
"density_atomic": 0.037861975494238795,
"volume": 211.29378210118242,
"volume_molar": 15.905511219076113,
"formula_full": "Cd2 Ga1 Ag1 Se2 S2",
"formula_reduced": "Cd2GaAg(SeS)2",
"formula_anonymous": "ABC2D2E2",
"energy": -28.64554237,
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"updated_at": "2021-11-28T01:34:35.405000Z",
"spacegroup": 6
},
{
"id": "mp-1226974",
"created_at": "2022-09-04T14:40:19.772028Z",
"structure_string": "Cd2 Ga1 Ag1 Se2 S2\n1.0\n2.070079 7.713871 0.000000\n-2.070079 7.713871 0.000000\n0.000000 3.304713 6.546794\nCd Ga Ag Se S\n2 1 1 2 2\ndirect\n0.179555 0.179555 0.490135 Cd\n0.681750 0.681750 0.973106 Cd\n0.443566 0.443566 0.903054 Ga\n0.945936 0.945936 0.382349 Ag\n0.754146 0.754146 0.578100 Se\n0.262365 0.262365 0.074574 Se\n0.497471 0.497471 0.147232 S\n0.989328 0.989328 0.697050 S\n",
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],
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"formula_full": "Cd2 Ga1 Ag1 Se2 S2",
"formula_reduced": "Cd2GaAg(SeS)2",
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"spacegroup": 8
},
{
"id": "mp-1226958",
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"structure_string": "Cd2 Ga1 Ag1 Se4\n1.0\n4.284455 0.000000 0.000000\n0.000000 7.054350 0.000000\n0.000000 0.045380 7.519445\nCd Ga Ag Se\n2 1 1 4\ndirect\n0.500000 0.997575 0.168176 Cd\n0.500000 0.466628 0.818260 Cd\n0.000000 0.474567 0.341220 Ga\n0.000000 0.989898 0.672321 Ag\n0.500000 0.599945 0.180643 Se\n0.500000 0.097856 0.836917 Se\n0.000000 0.130300 0.343148 Se\n0.000000 0.612031 0.639315 Se\n",
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],
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"density": 5.247933109862513,
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"volume": 227.2680450269133,
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"formula_full": "Cd2 Ga1 Ag1 Se4",
"formula_reduced": "Cd2GaAgSe4",
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"energy": -27.33741115,
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"updated_at": "2021-11-28T01:35:23.166000Z",
"spacegroup": 6
},
{
"id": "mp-1226972",
"created_at": "2022-09-04T14:42:37.997743Z",
"structure_string": "Cd2 Ga1 Ag1 Se4\n1.0\n2.123968 7.861589 0.000000\n-2.123968 7.861589 0.000000\n0.000000 3.375693 6.708367\nCd Ga Ag Se\n2 1 1 4\ndirect\n0.000694 0.000694 0.652494 Cd\n0.496669 0.496669 0.174126 Cd\n0.751284 0.751284 0.595572 Ga\n0.252507 0.252507 0.075406 Ag\n0.064545 0.064545 0.266441 Se\n0.572950 0.572950 0.765344 Se\n0.811484 0.811484 0.841400 Se\n0.301022 0.301022 0.379216 Se\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.323797804328356,
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"volume": 224.02945080686266,
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"formula_full": "Cd2 Ga1 Ag1 Se4",
"formula_reduced": "Cd2GaAgSe4",
"formula_anonymous": "ABC2D4",
"energy": -27.48156024,
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"updated_at": "2021-11-28T01:35:53.720000Z",
"spacegroup": 8
},
{
"id": "mp-1213864",
"created_at": "2022-09-04T14:43:14.066370Z",
"structure_string": "Cd2 Ga2 Ag4 Se8\n1.0\n0.000000 0.000000 -7.103740\n0.000000 -7.482495 0.000000\n-8.158659 0.000000 0.000000\nCd Ga Ag Se\n2 2 4 8\ndirect\n0.508289 0.349969 0.000000 Cd\n0.008289 0.650031 0.500000 Cd\n0.997401 0.669532 0.000000 Ga\n0.497401 0.330468 0.500000 Ga\n0.516572 0.826575 0.752218 Ag\n0.016572 0.173425 0.747782 Ag\n0.016572 0.173425 0.252218 Ag\n0.516572 0.826575 0.247782 Ag\n0.888996 0.357869 0.000000 Se\n0.388996 0.642131 0.500000 Se\n0.888651 0.835240 0.760997 Se\n0.388651 0.164760 0.739003 Se\n0.388651 0.164760 0.260997 Se\n0.888651 0.835240 0.239003 Se\n0.347368 0.674028 0.000000 Se\n0.847368 0.325972 0.500000 Se\n",
"nsites": 16,
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],
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"density": 5.4657384240862665,
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"volume": 433.66290498500706,
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"formula_full": "Cd2 Ga2 Ag4 Se8",
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"energy": -56.61237559,
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"spacegroup": 31
},
{
"id": "mp-6356",
"created_at": "2022-09-04T14:39:22.102192Z",
"structure_string": "Cd4 Ga2 Ag2 S8\n1.0\n6.700788 0.000000 0.000000\n0.000000 7.010907 0.000000\n0.000000 0.000000 8.251060\nCd Ga Ag S\n4 2 2 8\ndirect\n0.487475 0.175140 0.252613 Cd\n0.987475 0.824860 0.752613 Cd\n0.487475 0.175140 0.747387 Cd\n0.987475 0.824860 0.247387 Cd\n0.491050 0.677040 0.500000 Ga\n0.991050 0.322960 0.000000 Ga\n0.990387 0.341233 0.500000 Ag\n0.490387 0.658767 0.000000 Ag\n0.106046 0.634163 0.000000 S\n0.606046 0.365837 0.500000 S\n0.146200 0.678439 0.500000 S\n0.646200 0.321561 0.000000 S\n0.603564 0.824649 0.266653 S\n0.103564 0.175351 0.766653 S\n0.103564 0.175351 0.233347 S\n0.603564 0.824649 0.733347 S\n",
"nsites": 16,
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"elements": [
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"S"
],
"chemical_system": "Ag-Cd-Ga-S",
"density": 4.546701253147711,
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"volume": 387.6232596489914,
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"formula_full": "Cd4 Ga2 Ag2 S8",
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"formula_anonymous": "ABC2D4",
"energy": -61.66589994,
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"spacegroup": 31
},
{
"id": "mp-1213860",
"created_at": "2022-09-04T14:46:13.873743Z",
"structure_string": "Cd2 Ga2 Ag4 S8\n1.0\n0.000000 0.000000 -6.750803\n0.000000 -7.124403 0.000000\n-7.819135 0.000000 0.000000\nCd Ga Ag S\n2 2 4 8\ndirect\n0.507311 0.348587 0.000000 Cd\n0.007311 0.651413 0.500000 Cd\n0.999774 0.670858 0.000000 Ga\n0.499774 0.329142 0.500000 Ga\n0.514484 0.825357 0.750463 Ag\n0.014484 0.174643 0.749537 Ag\n0.014484 0.174643 0.250463 Ag\n0.514484 0.825357 0.249537 Ag\n0.889724 0.362504 0.000000 S\n0.389724 0.637496 0.500000 S\n0.890608 0.831838 0.763911 S\n0.390608 0.168162 0.736089 S\n0.390608 0.168162 0.263911 S\n0.890608 0.831838 0.236089 S\n0.345507 0.674696 0.000000 S\n0.845507 0.325304 0.500000 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Cd",
"Ga",
"Ag",
"S"
],
"chemical_system": "Ag-Cd-Ga-S",
"density": 4.646328005089185,
"density_atomic": 0.04254586509115862,
"volume": 376.06474720207143,
"volume_molar": 14.154467765779314,
"formula_full": "Cd2 Ga2 Ag4 S8",
"formula_reduced": "CdGa(AgS2)2",
"formula_anonymous": "ABC2D4",
"energy": -62.1121353,
"energy_per_atom": -3.88200845625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.0881353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0358332,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.714000Z",
"spacegroup": 31
}
]
}