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{
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{
"id": "mp-1128",
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{
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},
{
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"structure_string": "Nb10 Si6\n1.0\n-5.045544 5.045544 2.554679\n5.045544 -5.045544 2.554679\n5.045544 5.045544 -2.554679\nNb Si\n10 6\ndirect\n0.575965 0.280711 0.856676 Nb\n0.719289 0.575965 0.295254 Nb\n0.424035 0.719289 0.143324 Nb\n0.250000 0.750000 0.500000 Nb\n0.924035 0.780711 0.704746 Nb\n0.780711 0.075965 0.856676 Nb\n0.280711 0.424035 0.704746 Nb\n0.075965 0.219289 0.295254 Nb\n0.219289 0.924035 0.143324 Nb\n0.750000 0.250000 0.500000 Nb\n0.164721 0.664721 0.829442 Si\n0.250000 0.250000 0.000000 Si\n0.750000 0.750000 0.000000 Si\n0.664721 0.835279 0.500000 Si\n0.335279 0.164721 0.500000 Si\n0.835279 0.335279 0.170558 Si\n",
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"density": 7.006025134676239,
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"formula_full": "Nb10 Si6",
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{
"id": "mp-1217003",
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"structure_string": "Tm18 B10 S42\n1.0\n7.568339 -8.092477 0.000000\n7.568339 8.092477 0.000000\n-1.084575 0.000000 11.026860\nTm B S\n18 10 42\ndirect\n0.761224 0.922675 0.532423 Tm\n0.415954 0.555209 0.197699 Tm\n0.084378 0.239874 0.850246 Tm\n0.555209 0.197699 0.415954 Tm\n0.239874 0.850246 0.084378 Tm\n0.922675 0.532423 0.761224 Tm\n0.850246 0.084378 0.239874 Tm\n0.532423 0.761224 0.922675 Tm\n0.197699 0.415954 0.555209 Tm\n0.866115 0.722346 0.080318 Tm\n0.533278 0.376185 0.766205 Tm\n0.211523 0.056904 0.446546 Tm\n0.056904 0.446546 0.211523 Tm\n0.722346 0.080318 0.866115 Tm\n0.376185 0.766205 0.533278 Tm\n0.766205 0.533278 0.376185 Tm\n0.446546 0.211523 0.056904 Tm\n0.080318 0.866115 0.722346 Tm\n0.085051 0.760139 0.421980 B\n0.760139 0.421980 0.085051 B\n0.421980 0.085051 0.760139 B\n0.261060 0.585959 0.920389 B\n0.920389 0.261060 0.585959 B\n0.585959 0.920389 0.261060 B\n0.021307 0.021307 0.021307 B\n0.695434 0.695434 0.695434 B\n0.195002 0.195002 0.195002 B\n0.521574 0.521574 0.521574 B\n0.140909 0.683577 0.567602 S\n0.819689 0.346430 0.229176 S\n0.479326 0.011357 0.904944 S\n0.011357 0.904944 0.479326 S\n0.683577 0.567602 0.140909 S\n0.346430 0.229176 0.819689 S\n0.229176 0.819689 0.346430 S\n0.904945 0.479326 0.011357 S\n0.567602 0.140909 0.683577 S\n0.289429 0.745881 0.861714 S\n0.950134 0.420771 0.525488 S\n0.609871 0.080343 0.199591 S\n0.420771 0.525488 0.950134 S\n0.080343 0.199591 0.609871 S\n0.745881 0.861714 0.289429 S\n0.199591 0.609871 0.080343 S\n0.861714 0.289429 0.745881 S\n0.525488 0.950134 0.420771 S\n0.308958 0.972133 0.655534 S\n0.972133 0.655534 0.308958 S\n0.655534 0.308958 0.972133 S\n0.156591 0.473379 0.806845 S\n0.806845 0.156591 0.473379 S\n0.473379 0.806845 0.156591 S\n0.249564 0.508447 0.353409 S\n0.925831 0.149418 0.017627 S\n0.594001 0.818430 0.687689 S\n0.818430 0.687689 0.594001 S\n0.508447 0.353409 0.249564 S\n0.149418 0.017627 0.925831 S\n0.017627 0.925831 0.149418 S\n0.687689 0.594001 0.818430 S\n0.353409 0.249564 0.508447 S\n0.992554 0.733731 0.886049 S\n0.636147 0.412530 0.544505 S\n0.305139 0.080899 0.213065 S\n0.412530 0.544505 0.636147 S\n0.080899 0.213065 0.305139 S\n0.733731 0.886049 0.992554 S\n0.213065 0.305139 0.080899 S\n0.886049 0.992554 0.733731 S\n0.544505 0.636147 0.412530 S\n",
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{
"id": "mp-1173435",
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"structure_string": "Si2 H54 C20 N6 F4\n1.0\n-4.147386 -7.183453 0.000000\n-4.147424 7.183475 0.000000\n0.000000 0.000000 -16.218430\nSi H C N F\n2 54 20 6 4\ndirect\n0.333353 0.666677 0.750602 Si\n0.666647 0.333323 0.250602 Si\n0.989498 0.537197 0.750014 H\n0.462808 0.452282 0.750013 H\n0.547719 0.010523 0.750014 H\n0.010502 0.462803 0.250014 H\n0.537192 0.547718 0.250013 H\n0.452281 0.989477 0.250014 H\n0.974386 0.637158 0.082624 H\n0.362843 0.337227 0.082623 H\n0.662770 0.025614 0.082624 H\n0.025614 0.362842 0.582624 H\n0.637157 0.662773 0.582623 H\n0.337230 0.974386 0.582624 H\n0.018669 0.295119 0.931763 H\n0.704878 0.723550 0.931763 H\n0.276452 0.981330 0.931763 H\n0.981331 0.704881 0.431763 H\n0.295122 0.276450 0.431763 H\n0.723548 0.018670 0.431763 H\n0.101461 0.750834 0.694905 H\n0.249170 0.350625 0.694905 H\n0.649398 0.898562 0.694904 H\n0.898539 0.249166 0.194905 H\n0.750830 0.649375 0.194905 H\n0.350602 0.101438 0.194904 H\n0.898513 0.249058 0.305101 H\n0.750937 0.649456 0.305101 H\n0.350522 0.101465 0.305102 H\n0.101487 0.750942 0.805101 H\n0.249063 0.350544 0.805101 H\n0.649478 0.898535 0.805102 H\n0.178635 0.862685 0.077221 H\n0.137313 0.315950 0.077221 H\n0.684051 0.821366 0.077221 H\n0.821365 0.137315 0.577221 H\n0.862687 0.684050 0.577221 H\n0.315949 0.178634 0.577221 H\n0.776384 0.161614 0.908736 H\n0.838387 0.614772 0.908736 H\n0.385229 0.223614 0.908736 H\n0.223616 0.838386 0.408736 H\n0.161613 0.385228 0.408736 H\n0.614771 0.776386 0.408736 H\n0.126994 0.698182 0.995572 H\n0.301817 0.428809 0.995572 H\n0.571190 0.873008 0.995572 H\n0.873006 0.301818 0.495572 H\n0.698183 0.571191 0.495572 H\n0.428810 0.126992 0.495572 H\n0.850714 0.291051 0.002784 H\n0.708950 0.559666 0.002785 H\n0.440337 0.149284 0.002785 H\n0.149286 0.708949 0.502784 H\n0.291050 0.440334 0.502785 H\n0.559663 0.850716 0.502785 H\n0.066789 0.751512 0.041210 C\n0.248488 0.315277 0.041211 C\n0.684721 0.933212 0.041211 C\n0.933211 0.248488 0.541210 C\n0.751512 0.684723 0.541211 C\n0.315279 0.066788 0.541211 C\n0.880443 0.208847 0.958518 C\n0.791152 0.671598 0.958518 C\n0.328405 0.119555 0.958518 C\n0.119557 0.791153 0.458518 C\n0.208848 0.328402 0.458518 C\n0.671595 0.880445 0.458518 C\n0.000001 0.000001 0.999719 C\n0.999999 0.999999 0.499719 C\n0.110867 0.679166 0.750020 C\n0.320845 0.431694 0.750019 C\n0.568326 0.889159 0.750020 C\n0.889133 0.320834 0.250020 C\n0.679155 0.568306 0.250019 C\n0.431674 0.110841 0.250020 C\n0.954634 0.819085 0.000357 N\n0.180914 0.135548 0.000358 N\n0.864449 0.045366 0.000358 N\n0.045366 0.180915 0.500357 N\n0.819086 0.864452 0.500358 N\n0.135551 0.954634 0.500358 N\n0.333361 0.666681 0.862529 F\n0.666639 0.333319 0.362529 F\n0.666642 0.333322 0.137373 F\n0.333358 0.666678 0.637373 F\n",
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{
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{
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{
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{
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"formula_full": "La2 Al1 Ge3",
"formula_reduced": "La2AlGe3",
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"updated_at": "2021-11-28T01:38:18.842000Z",
"spacegroup": 44
},
{
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"created_at": "2022-09-04T14:47:35.826847Z",
"structure_string": "Ce2 P2 O8\n1.0\n-3.611146 3.611146 3.143507\n3.611146 -3.611146 3.143507\n3.611146 3.611146 -3.143507\nCe P O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.482612 0.652516 0.830096 O\n0.902516 0.232612 0.330096 O\n0.902516 0.572419 0.669904 O\n0.822419 0.652516 0.169904 O\n0.767388 0.097484 0.669904 O\n0.347484 0.517388 0.169904 O\n0.347484 0.177581 0.830096 O\n0.427581 0.097484 0.330096 O\n",
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"formula_full": "Ce2 P2 O8",
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{
"id": "mp-1220030",
"created_at": "2022-09-04T14:47:36.083512Z",
"structure_string": "Sb4 C12 Br18 N6\n1.0\n0.000000 -7.951181 0.000000\n-9.943074 0.000000 0.693023\n-0.319667 0.000000 -15.196617\nSb C Br N\n4 12 18 6\ndirect\n0.505235 0.844932 0.146687 Sb\n0.005235 0.155068 0.353313 Sb\n0.461347 0.176685 0.854957 Sb\n0.961347 0.823315 0.645043 Sb\n0.005654 0.872746 0.053597 C\n0.505654 0.127254 0.446403 C\n0.915237 0.058853 0.957722 C\n0.415237 0.941147 0.542278 C\n0.282446 0.605335 0.371719 C\n0.782446 0.394665 0.128281 C\n0.711167 0.374167 0.627411 C\n0.211167 0.625833 0.872589 C\n0.018493 0.669421 0.293238 C\n0.518493 0.330579 0.206762 C\n0.984981 0.340560 0.705376 C\n0.484981 0.659440 0.794624 C\n0.335512 0.650806 0.081156 Br\n0.835512 0.349194 0.418844 Br\n0.678619 0.358797 0.921562 Br\n0.178619 0.641203 0.578438 Br\n0.860759 0.716129 0.052056 Br\n0.360759 0.283871 0.447944 Br\n0.215062 0.315271 0.921135 Br\n0.715062 0.684729 0.578865 Br\n0.494565 0.676937 0.334638 Br\n0.994565 0.323063 0.165362 Br\n0.500221 0.326585 0.681695 Br\n0.000221 0.673415 0.818305 Br\n0.795359 0.009648 0.262358 Br\n0.295359 0.990352 0.237642 Br\n0.226511 0.011685 0.758169 Br\n0.726511 0.988315 0.741831 Br\n0.498249 0.995723 0.008858 Br\n0.998249 0.004277 0.491142 Br\n0.154539 0.654679 0.326822 N\n0.654539 0.345321 0.173178 N\n0.843416 0.351406 0.677180 N\n0.343416 0.648594 0.822820 N\n0.946028 0.961438 0.999659 N\n0.446028 0.038562 0.500341 N\n",
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"elements": [
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],
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"density_atomic": 0.033244858444349046,
"volume": 1203.1935725326932,
"volume_molar": 18.11450263829787,
"formula_full": "Sb4 C12 Br18 N6",
"formula_reduced": "Sb2C6(Br3N)3",
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{
"id": "mp-1217376",
"created_at": "2022-09-04T14:47:36.200175Z",
"structure_string": "Tc2 W4 C2\n1.0\n1.494090 -2.587840 0.000000\n1.494090 2.587840 0.000000\n0.000000 0.000000 13.850043\nTc W C\n2 4 2\ndirect\n0.666667 0.333333 0.411550 Tc\n0.666667 0.333333 0.091829 Tc\n0.333333 0.666667 0.916989 W\n0.333333 0.666667 0.570969 W\n0.333333 0.666667 0.258594 W\n0.666667 0.333333 0.748857 W\n0.000000 0.000000 0.007566 C\n0.000000 0.000000 0.660312 C\n",
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"elements": [
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],
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"density": 14.812575654834184,
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"volume": 107.10143699318442,
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"formula_full": "Tc2 W4 C2",
"formula_reduced": "TcW2C",
"formula_anonymous": "ABC2",
"energy": -89.66743602,
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"updated_at": "2021-11-28T01:38:13.589000Z",
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]
}