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{
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{
"id": "mp-1104495",
"created_at": "2022-09-04T14:46:18.401569Z",
"structure_string": "La9 Rh6\n1.0\n6.281859 -4.499304 0.000000\n6.281859 4.499304 0.000000\n3.059288 0.000000 7.095509\nLa Rh\n9 6\ndirect\n0.000000 0.000000 0.000000 La\n0.797895 0.797895 0.797895 La\n0.202105 0.202105 0.202105 La\n0.164297 0.390439 0.667391 La\n0.667391 0.164297 0.390439 La\n0.390439 0.667391 0.164297 La\n0.835703 0.609561 0.332609 La\n0.332609 0.835703 0.609561 La\n0.609561 0.332609 0.835703 La\n0.956095 0.165560 0.590157 Rh\n0.590157 0.956095 0.165560 Rh\n0.165560 0.590157 0.956095 Rh\n0.043905 0.834440 0.409843 Rh\n0.409843 0.043905 0.834440 Rh\n0.834440 0.409843 0.043905 Rh\n",
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{
"id": "mp-16961",
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"structure_string": "Na12 Si4 Se14\n1.0\n5.470187 4.742986 0.000000\n-5.470187 4.742986 0.000000\n0.000000 4.052306 15.459316\nNa Si Se\n12 4 14\ndirect\n0.581546 0.418454 0.750000 Na\n0.418454 0.581546 0.250000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.267158 0.971467 0.928586 Na\n0.028533 0.732842 0.571414 Na\n0.732842 0.028533 0.071414 Na\n0.971467 0.267158 0.428586 Na\n0.511312 0.955092 0.642110 Na\n0.044908 0.488688 0.857890 Na\n0.488688 0.044908 0.357890 Na\n0.955092 0.511312 0.142110 Na\n0.763843 0.923137 0.859222 Si\n0.076863 0.236157 0.640778 Si\n0.923137 0.763843 0.359222 Si\n0.236157 0.076863 0.140778 Si\n0.036032 0.963968 0.750000 Se\n0.963968 0.036032 0.250000 Se\n0.691275 0.200084 0.893765 Se\n0.799916 0.308725 0.606235 Se\n0.308725 0.799916 0.106235 Se\n0.200084 0.691275 0.393765 Se\n0.870189 0.740759 0.967152 Se\n0.259241 0.129811 0.532848 Se\n0.129811 0.259241 0.032848 Se\n0.740759 0.870189 0.467152 Se\n0.508521 0.755905 0.821096 Se\n0.244095 0.491479 0.678904 Se\n0.491479 0.244095 0.178904 Se\n0.755905 0.508521 0.321096 Se\n",
"nsites": 30,
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"density": 3.09190640358757,
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"volume": 802.1845366933212,
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"formula_full": "Na12 Si4 Se14",
"formula_reduced": "Na6Si2Se7",
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},
{
"id": "mp-569487",
"created_at": "2022-09-04T14:40:33.948317Z",
"structure_string": "Sm4 Mn6 Bi12\n1.0\n4.461928 0.000000 0.000000\n0.000000 10.316556 0.000000\n0.000000 3.793664 12.779236\nSm Mn Bi\n4 6 12\ndirect\n0.250000 0.934485 0.320866 Sm\n0.750000 0.747056 0.982413 Sm\n0.750000 0.065515 0.679134 Sm\n0.250000 0.252944 0.017587 Sm\n0.250000 0.536048 0.762361 Mn\n0.250000 0.298015 0.286305 Mn\n0.250000 0.538573 0.339450 Mn\n0.750000 0.701985 0.713695 Mn\n0.750000 0.463952 0.237639 Mn\n0.750000 0.461427 0.660550 Mn\n0.250000 0.523873 0.107212 Bi\n0.750000 0.082261 0.921282 Bi\n0.750000 0.379033 0.462336 Bi\n0.250000 0.620967 0.537664 Bi\n0.250000 0.917739 0.078718 Bi\n0.750000 0.728376 0.255381 Bi\n0.250000 0.117744 0.488928 Bi\n0.750000 0.174321 0.210531 Bi\n0.250000 0.825679 0.789469 Bi\n0.750000 0.882256 0.511072 Bi\n0.750000 0.476127 0.892788 Bi\n0.250000 0.271624 0.744619 Bi\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Bi-Mn-Sm",
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"volume": 588.2503421802099,
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"formula_full": "Sm4 Mn6 Bi12",
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},
{
"id": "mp-1184122",
"created_at": "2022-09-04T14:48:30.504836Z",
"structure_string": "Dy6 Al2\n1.0\n3.415955 -5.916608 0.000000\n3.415955 5.916608 0.000000\n0.000000 0.000000 5.291903\nDy Al\n6 2\ndirect\n0.824885 0.175115 0.750000 Dy\n0.350231 0.175115 0.750000 Dy\n0.824885 0.649769 0.750000 Dy\n0.175115 0.824885 0.250000 Dy\n0.175115 0.350231 0.250000 Dy\n0.649769 0.824885 0.250000 Dy\n0.666667 0.333333 0.250000 Al\n0.333333 0.666667 0.750000 Al\n",
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"formula_full": "Dy6 Al2",
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"updated_at": "2021-11-28T01:39:53.688000Z",
"spacegroup": 194
},
{
"id": "mp-1106258",
"created_at": "2022-09-04T14:45:43.368096Z",
"structure_string": "Lu10 Sn6\n1.0\n4.394361 -7.611257 0.000000\n4.394361 7.611257 0.000000\n0.000000 0.000000 6.395470\nLu Sn\n10 6\ndirect\n0.666667 0.333333 0.000000 Lu\n0.333333 0.666667 0.000000 Lu\n0.333333 0.666667 0.500000 Lu\n0.666667 0.333333 0.500000 Lu\n0.760628 0.760628 0.750000 Lu\n0.239372 0.000000 0.750000 Lu\n0.000000 0.239372 0.750000 Lu\n0.239372 0.239372 0.250000 Lu\n0.760628 0.000000 0.250000 Lu\n0.000000 0.760628 0.250000 Lu\n0.393641 0.393641 0.750000 Sn\n0.606359 0.000000 0.750000 Sn\n0.000000 0.606359 0.750000 Sn\n0.606359 0.606359 0.250000 Sn\n0.393641 0.000000 0.250000 Sn\n0.000000 0.393641 0.250000 Sn\n",
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"elements": [
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"volume": 427.8135935037943,
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"formula_full": "Lu10 Sn6",
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{
"id": "mp-1219049",
"created_at": "2022-09-04T14:40:23.483386Z",
"structure_string": "Sm1 Eu1 Se2\n1.0\n7.064027 -2.106326 0.000000\n7.064027 2.106326 0.000000\n6.435970 0.000000 3.593797\nSm Eu Se\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Eu\n0.247815 0.247815 0.247815 Se\n0.752185 0.752185 0.752185 Se\n",
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"formula_full": "Sm1 Eu1 Se2",
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{
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"created_at": "2022-09-04T14:39:13.747230Z",
"structure_string": "Th2 Al2\n1.0\n2.231501 -5.726689 0.000000\n2.231501 5.726689 0.000000\n0.000000 0.000000 4.184372\nTh Al\n2 2\ndirect\n0.855542 0.144458 0.750000 Th\n0.144458 0.855542 0.250000 Th\n0.570766 0.429234 0.750000 Al\n0.429234 0.570766 0.250000 Al\n",
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{
"id": "mp-542067",
"created_at": "2022-09-04T14:43:20.910072Z",
"structure_string": "Rb8 Ti6 S28\n1.0\n4.166433 10.760483 0.000000\n-4.166433 10.760483 0.000000\n0.000000 5.559026 12.523187\nRb Ti S\n8 6 28\ndirect\n0.118848 0.475872 0.113493 Rb\n0.524128 0.881152 0.386507 Rb\n0.881152 0.524128 0.886507 Rb\n0.475872 0.118848 0.613493 Rb\n0.828708 0.303379 0.352982 Rb\n0.696621 0.171292 0.147018 Rb\n0.171292 0.696621 0.647018 Rb\n0.303379 0.828708 0.852982 Rb\n0.088612 0.576777 0.416883 Ti\n0.423223 0.911388 0.083117 Ti\n0.911388 0.423223 0.583117 Ti\n0.576777 0.088611 0.916883 Ti\n0.264356 0.735644 0.250000 Ti\n0.735644 0.264356 0.750000 Ti\n0.069967 0.739316 0.214076 S\n0.260684 0.930033 0.285924 S\n0.930033 0.260684 0.785924 S\n0.739316 0.069967 0.714076 S\n0.935224 0.508113 0.401498 S\n0.491887 0.064776 0.098502 S\n0.064776 0.491887 0.598502 S\n0.508113 0.935224 0.901498 S\n0.974943 0.163740 0.584152 S\n0.836260 0.025057 0.915848 S\n0.025057 0.836260 0.415848 S\n0.163740 0.974943 0.084152 S\n0.315053 0.341490 0.839546 S\n0.658510 0.684947 0.660454 S\n0.684947 0.658510 0.160454 S\n0.341490 0.315053 0.339546 S\n0.305427 0.617463 0.110329 S\n0.382537 0.694573 0.389671 S\n0.694573 0.382537 0.889671 S\n0.617463 0.305427 0.610329 S\n0.435168 0.394113 0.868886 S\n0.605887 0.564832 0.631114 S\n0.564832 0.605887 0.131114 S\n0.394113 0.435168 0.368886 S\n0.108879 0.183313 0.101962 S\n0.816687 0.891121 0.398038 S\n0.891121 0.816687 0.898038 S\n0.183313 0.108879 0.601962 S\n",
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{
"id": "mp-21419",
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"structure_string": "Ce2 Mg4\n1.0\n0.000000 4.312572 4.312572\n4.312572 0.000000 4.312572\n4.312572 4.312572 0.000000\nCe Mg\n2 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.250000 0.250000 0.250000 Ce\n0.625000 0.625000 0.625000 Mg\n0.125000 0.625000 0.625000 Mg\n0.625000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mg\n",
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{
"id": "mp-1183652",
"created_at": "2022-09-04T14:46:07.561044Z",
"structure_string": "Cd2 Hg6\n1.0\n3.373767 -5.843535 0.000000\n3.373767 5.843535 0.000000\n0.000000 0.000000 5.424366\nCd Hg\n2 6\ndirect\n0.333333 0.666667 0.750000 Cd\n0.666667 0.333333 0.250000 Cd\n0.167366 0.334733 0.250000 Hg\n0.665267 0.832634 0.250000 Hg\n0.167366 0.832634 0.250000 Hg\n0.832634 0.665267 0.750000 Hg\n0.334733 0.167366 0.750000 Hg\n0.832634 0.167366 0.750000 Hg\n",
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"id": "mp-645449",
"created_at": "2022-09-04T14:41:29.951254Z",
"structure_string": "Te36 Au24\n1.0\n10.783713 0.000000 0.000000\n-1.411974 12.182108 0.000000\n-3.346589 -4.949802 12.210525\nTe Au\n36 24\ndirect\n0.243831 0.185943 0.114688 Te\n0.116000 0.226437 0.403722 Te\n0.081120 0.080906 0.579845 Te\n0.472947 0.404916 0.284932 Te\n0.495701 0.246140 0.452838 Te\n0.271651 0.636577 0.235345 Te\n0.243193 0.512489 0.392544 Te\n0.370875 0.311541 0.733449 Te\n0.031565 0.757555 0.322862 Te\n0.131322 0.569145 0.667402 Te\n0.158692 0.407602 0.833667 Te\n0.410050 0.945055 0.221706 Te\n0.315664 0.970971 0.483501 Te\n0.295796 0.852814 0.634800 Te\n0.401783 0.644533 0.001421 Te\n0.207472 0.888720 0.898799 Te\n0.001976 0.589887 0.927794 Te\n0.562720 0.916649 0.954081 Te\n0.805971 0.816023 0.852204 Te\n0.909159 0.763090 0.589137 Te\n0.501800 0.593008 0.708544 Te\n0.537665 0.729659 0.537513 Te\n0.742545 0.325864 0.763089 Te\n0.718194 0.465807 0.598245 Te\n0.667900 0.726550 0.286786 Te\n0.954938 0.093804 0.807138 Te\n0.889812 0.326314 0.516845 Te\n0.859348 0.482281 0.344424 Te\n0.784685 0.677265 0.013541 Te\n0.568454 0.071055 0.795449 Te\n0.696463 0.010165 0.510882 Te\n0.633683 0.242452 0.190127 Te\n0.601674 0.403318 0.035683 Te\n0.831642 0.999603 0.252289 Te\n0.848908 0.139069 0.097433 Te\n0.994097 0.412209 0.079244 Te\n0.418551 0.068089 0.038373 Au\n0.254814 0.077036 0.307599 Au\n0.044326 0.323679 0.246517 Au\n0.426385 0.508860 0.132077 Au\n0.207580 0.764200 0.076399 Au\n0.308244 0.407660 0.559412 Au\n0.377929 0.185756 0.881264 Au\n0.038598 0.882333 0.179879 Au\n0.089373 0.652512 0.491402 Au\n0.197811 0.301729 0.978199 Au\n0.472320 0.831334 0.376970 Au\n0.353410 0.740172 0.804634 Au\n0.146653 0.986770 0.739111 Au\n0.735513 0.913407 0.687209 Au\n0.950352 0.671480 0.755606 Au\n0.883600 0.899089 0.428432 Au\n0.572497 0.498358 0.870647 Au\n0.783036 0.240324 0.936203 Au\n0.684872 0.585590 0.439655 Au\n0.621052 0.821439 0.119434 Au\n0.928680 0.226012 0.675929 Au\n0.829746 0.572016 0.176464 Au\n0.522923 0.157494 0.622277 Au\n0.675440 0.139251 0.356339 Au\n",
"nsites": 60,
"nelements": 2,
"elements": [
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"Au"
],
"chemical_system": "Au-Te",
"density": 9.648883749402199,
"density_atomic": 0.03740469750362133,
"volume": 1604.0766001166326,
"volume_molar": 16.09995845954099,
"formula_full": "Te36 Au24",
"formula_reduced": "Te3Au2",
"formula_anonymous": "A2B3",
"energy": -209.67358864,
"energy_per_atom": -3.4945598106666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.48158864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001025,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.103000Z",
"spacegroup": 1
},
{
"id": "mp-1071319",
"created_at": "2022-09-04T14:44:48.163261Z",
"structure_string": "Zn3 Te3\n1.0\n2.175884 -3.768741 0.000000\n2.175884 3.768741 0.000000\n0.000000 0.000000 9.780184\nZn Te\n3 3\ndirect\n0.523145 0.000000 0.833333 Zn\n0.476855 0.476855 0.500000 Zn\n0.000000 0.523145 0.166667 Zn\n0.508394 0.000000 0.333333 Te\n0.491606 0.491606 0.000000 Te\n0.000000 0.508394 0.666667 Te\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zn",
"Te"
],
"chemical_system": "Te-Zn",
"density": 5.994305328756802,
"density_atomic": 0.03740607998659795,
"volume": 160.4017315406937,
"volume_molar": 16.099363424763155,
"formula_full": "Zn3 Te3",
"formula_reduced": "ZnTe",
"formula_anonymous": "AB",
"energy": -16.40443942,
"energy_per_atom": -2.7340732366666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.138439419999996,
"band_gap": 0.2949000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.764000Z",
"spacegroup": 152
}
]
}