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{
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"results": [
{
"id": "mp-1207479",
"created_at": "2022-09-04T14:46:08.290090Z",
"structure_string": "Zn4 H24\n1.0\n5.255614 0.000000 0.000000\n0.000000 8.808585 0.000000\n0.000000 0.000000 10.711631\nZn H\n4 24\ndirect\n0.788568 0.359896 0.004060 Zn\n0.211432 0.859896 0.995940 Zn\n0.711432 0.359896 0.504060 Zn\n0.288568 0.859896 0.495940 Zn\n0.906718 0.403013 0.404530 H\n0.093282 0.903013 0.595470 H\n0.593282 0.403013 0.904530 H\n0.406718 0.903013 0.095470 H\n0.485193 0.354633 0.165708 H\n0.514807 0.854633 0.834292 H\n0.014807 0.354633 0.665708 H\n0.985193 0.854633 0.334292 H\n0.104929 0.020752 0.984995 H\n0.895071 0.520752 0.015005 H\n0.395071 0.020752 0.484995 H\n0.604929 0.520752 0.515005 H\n0.008251 0.329399 0.093610 H\n0.991749 0.829399 0.906390 H\n0.491749 0.329399 0.593610 H\n0.508251 0.829399 0.406390 H\n0.264618 0.689556 0.000332 H\n0.735382 0.189556 0.999668 H\n0.235382 0.689556 0.500332 H\n0.764618 0.189556 0.499668 H\n0.025231 0.936751 0.327398 H\n0.974769 0.436751 0.672602 H\n0.474769 0.936751 0.827398 H\n0.525231 0.436751 0.172602 H\n",
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"formula_full": "Zn4 H24",
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"energy": -77.48219501,
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{
"id": "mp-972082",
"created_at": "2022-09-04T14:41:17.743865Z",
"structure_string": "Tl3 Si1\n1.0\n0.000000 3.802398 3.802398\n3.802398 0.000000 3.802398\n3.802398 3.802398 0.000000\nTl Si\n3 1\ndirect\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Si\n",
"nsites": 4,
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"elements": [
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"density": 9.684202747555679,
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"volume": 109.95189385679015,
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"formula_full": "Tl3 Si1",
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"updated_at": "2021-11-28T01:35:30.017000Z",
"spacegroup": 225
},
{
"id": "mp-570093",
"created_at": "2022-09-04T14:40:36.047163Z",
"structure_string": "Dy2 Zn4\n1.0\n-2.254797 3.576743 3.734077\n2.254797 -3.576743 3.734077\n2.254797 3.576743 -3.734077\nDy Zn\n2 4\ndirect\n0.714103 0.464103 0.250000 Dy\n0.285897 0.535897 0.750000 Dy\n0.882348 0.833734 0.048614 Zn\n0.117652 0.166266 0.951386 Zn\n0.714880 0.166266 0.548614 Zn\n0.285120 0.833734 0.451386 Zn\n",
"nsites": 6,
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"elements": [
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"density": 8.08684954981945,
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"volume": 120.458775679301,
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"formula_full": "Dy2 Zn4",
"formula_reduced": "DyZn2",
"formula_anonymous": "AB2",
"energy": -16.59861318,
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"updated_at": "2021-11-28T01:35:02.921000Z",
"spacegroup": 74
},
{
"id": "mp-631519",
"created_at": "2022-09-04T14:43:36.769678Z",
"structure_string": "Tl1 B1 Cl2\n1.0\n0.000000 3.578977 3.578977\n3.578977 0.000000 3.578977\n3.578977 3.578977 0.000000\nTl B Cl\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Tl\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Cl\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 4,
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"elements": [
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"B",
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],
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"density": 5.181561923669347,
"density_atomic": 0.04362679140396099,
"volume": 91.68677941410172,
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"formula_full": "Tl1 B1 Cl2",
"formula_reduced": "TlBCl2",
"formula_anonymous": "ABC2",
"energy": -11.06479772,
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"updated_at": "2021-11-28T01:36:20.105000Z",
"spacegroup": 216
},
{
"id": "mp-1223787",
"created_at": "2022-09-04T14:39:35.129602Z",
"structure_string": "In1 Ag3\n1.0\n1.542758 -2.672135 0.000000\n1.542758 2.672135 0.000000\n0.000000 0.000000 9.473259\nIn Ag\n1 3\ndirect\n0.333333 0.666667 0.000000 In\n0.333333 0.666667 0.500000 Ag\n0.666667 0.333333 0.253195 Ag\n0.666667 0.333333 0.746805 Ag\n",
"nsites": 4,
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"density": 9.320869365652175,
"density_atomic": 0.051212311906299705,
"volume": 78.10621803832203,
"volume_molar": 11.759165981450657,
"formula_full": "In1 Ag3",
"formula_reduced": "InAg3",
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"energy": -11.06465659,
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"updated_at": "2021-11-28T01:34:39.229000Z",
"spacegroup": 187
},
{
"id": "mp-568240",
"created_at": "2022-09-04T14:48:14.312485Z",
"structure_string": "Zn48 As32\n1.0\n-5.952046 5.952046 11.966842\n5.952046 -5.952046 11.966842\n5.952046 5.952046 -11.966842\nZn As\n48 32\ndirect\n0.710109 0.183644 0.766786 Zn\n0.056677 0.289891 0.473536 Zn\n0.333666 0.335942 0.776927 Zn\n0.416334 0.914058 0.723073 Zn\n0.294110 0.041967 0.977696 Zn\n0.806739 0.309015 0.723073 Zn\n0.190985 0.693261 0.276927 Zn\n0.059015 0.835942 0.002275 Zn\n0.559015 0.556739 0.223073 Zn\n0.039891 0.066356 0.733214 Zn\n0.316356 0.789891 0.233214 Zn\n0.916334 0.193261 0.502275 Zn\n0.210109 0.443323 0.526464 Zn\n0.585942 0.083666 0.276927 Zn\n0.064271 0.316414 0.022304 Zn\n0.943261 0.940985 0.776927 Zn\n0.193323 0.166859 0.733214 Zn\n0.291967 0.044110 0.477696 Zn\n0.933644 0.666859 0.973536 Zn\n0.833666 0.056739 0.997725 Zn\n0.564271 0.541967 0.747857 Zn\n0.539891 0.806677 0.973536 Zn\n0.433644 0.460109 0.266786 Zn\n0.458033 0.205890 0.022304 Zn\n0.693323 0.960109 0.026464 Zn\n0.333141 0.306677 0.266786 Zn\n0.833141 0.566356 0.026464 Zn\n0.066414 0.544110 0.752143 Zn\n0.816356 0.583141 0.526464 Zn\n0.455890 0.208033 0.522304 Zn\n0.958033 0.935729 0.252143 Zn\n0.916859 0.683644 0.473536 Zn\n0.664058 0.440985 0.997725 Zn\n0.791967 0.314271 0.247857 Zn\n0.185729 0.708033 0.752143 Zn\n0.955890 0.433586 0.247857 Zn\n0.556677 0.083141 0.766786 Zn\n0.085942 0.809015 0.502275 Zn\n0.183586 0.435729 0.977696 Zn\n0.416859 0.943323 0.233214 Zn\n0.683586 0.705890 0.747857 Zn\n0.306739 0.583666 0.497725 Zn\n0.794110 0.816414 0.252143 Zn\n0.690985 0.414058 0.497725 Zn\n0.566414 0.814271 0.522304 Zn\n0.164058 0.166334 0.223073 Zn\n0.443261 0.666334 0.002275 Zn\n0.685729 0.933586 0.477696 Zn\n0.506811 0.753588 0.257010 As\n0.874058 0.374058 0.500000 As\n0.746412 0.993189 0.742990 As\n0.125000 0.129684 0.504684 As\n0.625000 0.620316 0.495316 As\n0.753422 0.996412 0.253223 As\n0.379684 0.875000 0.004684 As\n0.375942 0.375942 0.000000 As\n0.499801 0.246578 0.242990 As\n0.250199 0.003422 0.257010 As\n0.503588 0.746578 0.746777 As\n0.125000 0.629684 0.004684 As\n0.246412 0.503422 0.753223 As\n0.743189 0.500199 0.746777 As\n0.624058 0.624058 0.000000 As\n0.996578 0.253588 0.246777 As\n0.003588 0.256811 0.757010 As\n0.879684 0.875000 0.504684 As\n0.625000 0.120316 0.995316 As\n0.125942 0.625942 0.500000 As\n0.875942 0.875942 0.000000 As\n0.496578 0.249801 0.742990 As\n0.870316 0.375000 0.995316 As\n0.750199 0.493189 0.246777 As\n0.999801 0.756811 0.253223 As\n0.625942 0.125942 0.500000 As\n0.243189 0.496412 0.242990 As\n0.006811 0.749801 0.753223 As\n0.374058 0.874058 0.500000 As\n0.370316 0.375000 0.495316 As\n0.253422 0.000199 0.757010 As\n0.124058 0.124058 0.000000 As\n",
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"density": 5.422020781169646,
"density_atomic": 0.04717564869661223,
"volume": 1695.7901419539983,
"volume_molar": 12.7653586678342,
"formula_full": "Zn48 As32",
"formula_reduced": "Zn3As2",
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"energy": -221.2871027,
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"updated_at": "2021-11-28T01:40:08.870000Z",
"spacegroup": 142
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{
"id": "mp-1183201",
"created_at": "2022-09-04T14:46:33.834629Z",
"structure_string": "Au3 Cl1\n1.0\n-2.130469 2.130469 4.194068\n2.130469 -2.130469 4.194068\n2.130469 2.130469 -4.194068\nAu Cl\n3 1\ndirect\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.000000 Cl\n",
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"density": 13.659102334048981,
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"volume": 76.14579011180525,
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"formula_full": "Au3 Cl1",
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"spacegroup": 139
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{
"id": "mp-570306",
"created_at": "2022-09-04T14:47:39.771221Z",
"structure_string": "Tl4 Ga4 I16\n1.0\n8.123381 0.000000 0.000000\n0.000000 8.412489 0.000000\n0.000000 1.527495 16.414475\nTl Ga I\n4 4 16\ndirect\n0.003654 0.255459 0.137815 Tl\n0.996346 0.744541 0.862185 Tl\n0.503654 0.744541 0.362185 Tl\n0.496346 0.255459 0.637815 Tl\n0.141927 0.243614 0.860624 Ga\n0.358073 0.243614 0.360624 Ga\n0.641927 0.756386 0.639376 Ga\n0.858073 0.756386 0.139376 Ga\n0.346494 0.014298 0.839927 I\n0.143528 0.861718 0.089432 I\n0.238844 0.419679 0.468089 I\n0.390798 0.416769 0.223119 I\n0.653506 0.985702 0.160073 I\n0.609202 0.583231 0.776881 I\n0.643528 0.138282 0.410568 I\n0.761156 0.580321 0.531911 I\n0.856472 0.138282 0.910568 I\n0.261156 0.419679 0.968089 I\n0.356472 0.861718 0.589432 I\n0.890798 0.583231 0.276881 I\n0.846494 0.985702 0.660073 I\n0.153506 0.014298 0.339927 I\n0.109202 0.416769 0.723119 I\n0.738844 0.580321 0.031911 I\n",
"nsites": 24,
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"formula_full": "Tl4 Ga4 I16",
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"updated_at": "2021-11-28T01:38:20.549000Z",
"spacegroup": 14
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{
"id": "mp-1097239",
"created_at": "2022-09-04T14:41:35.641011Z",
"structure_string": "Be2 Ni1 Ru1\n1.0\n-4.115999 4.167880 5.816629\n4.115999 -4.167880 5.816629\n4.115999 4.167880 -5.816629\nBe Ni Ru\n2 1 1\ndirect\n0.751807 0.000000 0.751807 Be\n0.248193 0.000000 0.248193 Be\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ru\n",
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"volume": 399.1368472701786,
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"formula_full": "Be2 Ni1 Ru1",
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"updated_at": "2021-11-28T01:35:28.844000Z",
"spacegroup": 71
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{
"id": "mp-1112026",
"created_at": "2022-09-04T14:44:49.901769Z",
"structure_string": "K2 Tl1 Hg1 Br6\n1.0\n0.000000 5.721573 5.721573\n5.721573 0.000000 5.721573\n5.721573 5.721573 0.000000\nK Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746134 0.253866 0.253866 Br\n0.253866 0.253866 0.746134 Br\n0.253866 0.746134 0.746134 Br\n0.253866 0.746134 0.253866 Br\n0.746134 0.253866 0.746134 Br\n0.746134 0.746134 0.253866 Br\n",
"nsites": 10,
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"elements": [
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"volume": 374.6073771859556,
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"formula_full": "K2 Tl1 Hg1 Br6",
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"energy": -27.65617098,
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{
"id": "mp-1203368",
"created_at": "2022-09-04T14:43:53.417848Z",
"structure_string": "Zn48 As32\n1.0\n-5.966885 5.966885 11.983227\n5.966885 -5.966885 11.983227\n5.966885 5.966885 -11.983227\nZn As\n48 32\ndirect\n0.959566 0.686489 0.023824 Zn\n0.162665 0.186489 0.726923 Zn\n0.436489 0.912665 0.226923 Zn\n0.936489 0.709566 0.523824 Zn\n0.662665 0.935742 0.976176 Zn\n0.459566 0.435742 0.273077 Zn\n0.685742 0.209566 0.773077 Zn\n0.185742 0.412665 0.476176 Zn\n0.187122 0.442336 0.029830 Zn\n0.912506 0.942336 0.255215 Zn\n0.192336 0.662506 0.755215 Zn\n0.692336 0.937122 0.529830 Zn\n0.412506 0.157292 0.970170 Zn\n0.687122 0.657292 0.744785 Zn\n0.907292 0.437122 0.244785 Zn\n0.407292 0.162506 0.470170 Zn\n0.931531 0.430597 0.728985 Zn\n0.201613 0.930597 0.499066 Zn\n0.180597 0.951613 0.999066 Zn\n0.680597 0.681531 0.228985 Zn\n0.701613 0.202547 0.271015 Zn\n0.431531 0.702547 0.500934 Zn\n0.952547 0.181531 0.000934 Zn\n0.452547 0.451613 0.771015 Zn\n0.317098 0.820838 0.288289 Zn\n0.032549 0.320838 0.503740 Zn\n0.570838 0.782549 0.003740 Zn\n0.070838 0.067098 0.788289 Zn\n0.532549 0.028810 0.711711 Zn\n0.817098 0.528810 0.496260 Zn\n0.778810 0.567098 0.996260 Zn\n0.278810 0.282549 0.211711 Zn\n0.054827 0.790998 0.975039 Zn\n0.315960 0.290998 0.736171 Zn\n0.540998 0.065960 0.236171 Zn\n0.040998 0.804827 0.475039 Zn\n0.815960 0.079789 0.024961 Zn\n0.554827 0.579789 0.263829 Zn\n0.829789 0.304827 0.763829 Zn\n0.329789 0.565960 0.524961 Zn\n0.306392 0.558487 0.981948 Zn\n0.076540 0.058487 0.252095 Zn\n0.308487 0.826540 0.752095 Zn\n0.808487 0.056392 0.481948 Zn\n0.576540 0.324444 0.018052 Zn\n0.806392 0.824444 0.747905 Zn\n0.074444 0.556392 0.247905 Zn\n0.574444 0.326540 0.518052 Zn\n0.247953 0.747953 0.500000 As\n0.747953 0.247953 0.500000 As\n0.497953 0.497953 0.000000 As\n0.997953 0.997953 0.000000 As\n0.498175 0.998175 0.500000 As\n0.998175 0.498175 0.500000 As\n0.748175 0.748175 0.000000 As\n0.248175 0.248175 0.000000 As\n0.366474 0.620169 0.245552 As\n0.874617 0.120169 0.253695 As\n0.370169 0.624617 0.753695 As\n0.870169 0.116474 0.745552 As\n0.374617 0.120923 0.754448 As\n0.866474 0.620923 0.746305 As\n0.870923 0.616474 0.246305 As\n0.370923 0.124617 0.254448 As\n0.121215 0.879237 0.252949 As\n0.126287 0.379237 0.758021 As\n0.629237 0.876287 0.258021 As\n0.129237 0.871216 0.752949 As\n0.626287 0.868266 0.747051 As\n0.621216 0.368266 0.241979 As\n0.618266 0.371216 0.741979 As\n0.118266 0.376287 0.247051 As\n0.991711 0.496387 0.995889 As\n0.000498 0.996387 0.504676 As\n0.246387 0.750498 0.004676 As\n0.746387 0.741711 0.495889 As\n0.500498 0.995822 0.004111 As\n0.491711 0.495822 0.495324 As\n0.745822 0.241711 0.995324 As\n0.245822 0.250498 0.504111 As\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Zn",
"As"
],
"chemical_system": "As-Zn",
"density": 5.387709499755874,
"density_atomic": 0.04687711480608782,
"volume": 1706.5896724004565,
"volume_molar": 12.846654033447294,
"formula_full": "Zn48 As32",
"formula_reduced": "Zn3As2",
"formula_anonymous": "A2B3",
"energy": -221.22145524,
"energy_per_atom": -2.7652681905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.22145524,
"band_gap": 0.1463999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002642,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.116000Z",
"spacegroup": 110
},
{
"id": "mp-1095743",
"created_at": "2022-09-04T14:41:04.459184Z",
"structure_string": "Sc2 Cu1 Ag1\n1.0\n-5.177162 5.773004 8.168930\n5.177162 -5.773004 8.168930\n5.177162 5.773004 -8.168930\nSc Cu Ag\n2 1 1\ndirect\n0.000000 0.238419 0.238419 Sc\n0.000000 0.761581 0.761581 Sc\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Cu",
"Ag"
],
"chemical_system": "Ag-Cu-Sc",
"density": 0.4443375122353699,
"density_atomic": 0.0040958232993348435,
"volume": 976.6046305390164,
"volume_molar": 147.03126379934378,
"formula_full": "Sc2 Cu1 Ag1",
"formula_reduced": "Sc2CuAg",
"formula_anonymous": "ABC2",
"energy": -11.05934271,
"energy_per_atom": -2.7648356775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.05934271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5489935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.199000Z",
"spacegroup": 71
}
]
}