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{
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{
"id": "mp-1188961",
"created_at": "2022-09-04T14:46:59.783054Z",
"structure_string": "Tm12 Ga2 Ni4\n1.0\n-4.627679 -4.658453 4.870172\n-4.627679 4.658453 -4.870172\n4.627679 -4.658453 -4.870172\nTm Ga Ni\n12 2 4\ndirect\n0.699204 0.263139 0.962342 Tm\n0.300796 0.736861 0.037658 Tm\n0.699204 0.736861 0.436065 Tm\n0.300796 0.263139 0.563935 Tm\n0.802958 0.126210 0.323252 Tm\n0.802958 0.479706 0.676748 Tm\n0.197042 0.873790 0.676748 Tm\n0.197042 0.520294 0.323252 Tm\n0.600814 0.783006 0.817809 Tm\n0.965197 0.783006 0.182191 Tm\n0.034803 0.216994 0.817809 Tm\n0.399186 0.216994 0.182191 Tm\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.856116 0.500000 0.356116 Ni\n0.143884 0.500000 0.643884 Ni\n0.000000 0.121967 0.121967 Ni\n0.000000 0.878033 0.878033 Ni\n",
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"formula_full": "Tm12 Ga2 Ni4",
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"spacegroup": 71
},
{
"id": "mp-1096161",
"created_at": "2022-09-04T14:46:59.783985Z",
"structure_string": "Sc2 Tl1 Fe1\n1.0\n-5.057680 6.333049 9.645286\n5.057680 -6.333049 9.645286\n5.057680 6.333049 -9.645286\nSc Tl Fe\n2 1 1\ndirect\n0.000000 0.203886 0.203886 Sc\n0.000000 0.796114 0.796114 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n",
"nsites": 4,
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"elements": [
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"Tl",
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],
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"density_atomic": 0.0032368359871883376,
"volume": 1235.7746935069704,
"volume_molar": 186.05022879862085,
"formula_full": "Sc2 Tl1 Fe1",
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"updated_at": "2021-11-28T01:37:49.610000Z",
"spacegroup": 71
},
{
"id": "mp-774396",
"created_at": "2022-09-04T14:46:59.786446Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n6.030761 0.000000 0.000000\n1.942767 9.542452 0.000000\n1.839459 3.962604 8.825603\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.046305 0.467062 0.816810 Li\n0.044935 0.967064 0.314704 Li\n0.455631 0.034707 0.185061 Li\n0.544787 0.465762 0.313331 Li\n0.454325 0.533439 0.685791 Li\n0.544554 0.966383 0.815257 Li\n0.954095 0.033785 0.683819 Li\n0.952642 0.532511 0.182627 Li\n0.314305 0.293523 0.625073 Mn\n0.313036 0.793284 0.124528 Mn\n0.686881 0.206960 0.875717 Mn\n0.685780 0.705546 0.373079 Mn\n0.814581 0.793569 0.627136 Mn\n0.182658 0.202518 0.374356 Fe\n0.183308 0.709015 0.871922 Fe\n0.819572 0.290316 0.129705 Fe\n0.334992 0.367847 0.039403 B\n0.166602 0.133360 0.965371 B\n0.167351 0.632434 0.463505 B\n0.332724 0.868184 0.538861 B\n0.663456 0.133544 0.461635 B\n0.833576 0.367851 0.534311 B\n0.834142 0.867385 0.034491 B\n0.666843 0.630443 0.963093 B\n0.176495 0.015146 0.107897 O\n0.014521 0.247172 0.560667 O\n0.014882 0.745502 0.061066 O\n0.160045 0.363057 0.155819 O\n0.175376 0.515645 0.607562 O\n0.517260 0.247690 0.065625 O\n0.162711 0.861869 0.657781 O\n0.337073 0.135675 0.847907 O\n0.340359 0.634645 0.347849 O\n0.483041 0.253456 0.434063 O\n0.326042 0.485329 0.895838 O\n0.319013 0.988724 0.396998 O\n0.675633 0.016603 0.604957 O\n0.676413 0.512671 0.105395 O\n0.512664 0.748683 0.563092 O\n0.662949 0.364988 0.652035 O\n0.662807 0.865628 0.151179 O\n0.836146 0.135792 0.344889 O\n0.485702 0.751618 0.934974 O\n0.824077 0.484908 0.391359 O\n0.841998 0.634664 0.847285 O\n0.986326 0.254645 0.939393 O\n0.986802 0.753769 0.435399 O\n0.824583 0.985633 0.891386 O\n",
"nsites": 48,
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"elements": [
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],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.165553943899901,
"density_atomic": 0.09450716769038704,
"volume": 507.89798459786454,
"volume_molar": 6.372152406184692,
"formula_full": "Li8 Mn5 Fe3 B8 O24",
"formula_reduced": "Li8Mn5Fe3(BO3)8",
"formula_anonymous": "A3B5C8D8E24",
"energy": -376.08743696,
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"updated_at": "2021-11-28T01:37:50.002000Z",
"spacegroup": 1
},
{
"id": "mp-1217761",
"created_at": "2022-09-04T14:46:59.790214Z",
"structure_string": "Sr1 Sm1 Co1 O4\n1.0\n-1.903602 1.903602 6.227006\n1.903602 -1.903602 6.227006\n1.903602 1.903602 -6.227006\nSr Sm Co O\n1 1 1 4\ndirect\n0.644040 0.644040 0.000000 Sr\n0.360974 0.360974 0.000000 Sm\n0.001394 0.001394 0.000000 Co\n0.837322 0.837322 0.000000 O\n0.176475 0.176475 0.000000 O\n0.989898 0.489898 0.500000 O\n0.489898 0.989898 0.500000 O\n",
"nsites": 7,
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"elements": [
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"Sm",
"Co",
"O"
],
"chemical_system": "Co-O-Sm-Sr",
"density": 6.639836560056817,
"density_atomic": 0.07755440310759411,
"volume": 90.25922087606862,
"volume_molar": 7.765053328623083,
"formula_full": "Sr1 Sm1 Co1 O4",
"formula_reduced": "SrSmCoO4",
"formula_anonymous": "ABCD4",
"energy": -52.34797897,
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"total_magnetization": 1.995326,
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"updated_at": "2021-11-28T01:37:50.203000Z",
"spacegroup": 107
},
{
"id": "mp-1221205",
"created_at": "2022-09-04T14:46:59.797727Z",
"structure_string": "Na3 P1 O4\n1.0\n-2.782714 2.782714 3.203230\n2.782714 -2.782714 3.203230\n2.782714 2.782714 -3.203230\nNa P O\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.000000 0.000000 0.000000 P\n0.207811 0.792189 0.000000 O\n0.207811 0.207811 0.415621 O\n0.792189 0.207811 0.000000 O\n0.792189 0.792189 0.584379 O\n",
"nsites": 8,
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"elements": [
"Na",
"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.743787935487,
"density_atomic": 0.08063149765060239,
"volume": 99.21681021808769,
"volume_molar": 7.468719961144129,
"formula_full": "Na3 P1 O4",
"formula_reduced": "Na3PO4",
"formula_anonymous": "AB3C4",
"energy": -44.87059535,
"energy_per_atom": -5.60882441875,
"energy_above_hull": null,
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"energy_uncorrected": -42.12259535,
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"updated_at": "2021-11-28T01:37:44.698000Z",
"spacegroup": 139
},
{
"id": "mp-1205471",
"created_at": "2022-09-04T14:46:59.798216Z",
"structure_string": "K10 Hf3 Mo12 Pb1 O48\n1.0\n13.314182 -5.434689 0.000000\n13.314182 5.434689 0.000000\n11.095807 0.000000 9.148024\nK Hf Mo Pb O\n10 3 12 1 48\ndirect\n0.850617 0.850617 0.850617 K\n0.149383 0.149383 0.149383 K\n0.628278 0.628278 0.628278 K\n0.371722 0.371722 0.371722 K\n0.763820 0.135153 0.359191 K\n0.135153 0.359191 0.763820 K\n0.359191 0.763820 0.135153 K\n0.236180 0.864847 0.640809 K\n0.864847 0.640809 0.236180 K\n0.640809 0.236180 0.864847 K\n0.000000 0.000000 0.000000 Hf\n0.750566 0.750566 0.750566 Hf\n0.249434 0.249434 0.249434 Hf\n0.770117 0.510479 0.113167 Mo\n0.510479 0.113167 0.770117 Mo\n0.113167 0.770117 0.510479 Mo\n0.229883 0.489521 0.886833 Mo\n0.489521 0.886833 0.229883 Mo\n0.886833 0.229883 0.489521 Mo\n0.953169 0.752115 0.386445 Mo\n0.752115 0.386445 0.953169 Mo\n0.386445 0.953169 0.752115 Mo\n0.046831 0.247885 0.613555 Mo\n0.247885 0.613555 0.046831 Mo\n0.613555 0.046831 0.247885 Mo\n0.500000 0.500000 0.500000 Pb\n0.136745 0.836544 0.555417 O\n0.836544 0.555417 0.136745 O\n0.555417 0.136745 0.836544 O\n0.863255 0.163456 0.444583 O\n0.163456 0.444583 0.863255 O\n0.444583 0.863255 0.163456 O\n0.903741 0.347211 0.085056 O\n0.347211 0.085056 0.903741 O\n0.085056 0.903741 0.347211 O\n0.096259 0.652789 0.914944 O\n0.652789 0.914944 0.096259 O\n0.914944 0.096259 0.652789 O\n0.613458 0.477564 0.277871 O\n0.477564 0.277871 0.613458 O\n0.277871 0.613458 0.477564 O\n0.386542 0.522436 0.722129 O\n0.522436 0.722129 0.386542 O\n0.722129 0.386542 0.522436 O\n0.714340 0.671056 0.957488 O\n0.671056 0.957488 0.714340 O\n0.957488 0.714340 0.671056 O\n0.285660 0.328944 0.042512 O\n0.328944 0.042512 0.285660 O\n0.042512 0.285660 0.328944 O\n0.901984 0.667489 0.392557 O\n0.667489 0.392557 0.901984 O\n0.392557 0.901984 0.667489 O\n0.098016 0.332511 0.607443 O\n0.332511 0.607443 0.098016 O\n0.607443 0.098016 0.332511 O\n0.118630 0.627391 0.405418 O\n0.627391 0.405418 0.118630 O\n0.405418 0.118630 0.627391 O\n0.881370 0.372609 0.594582 O\n0.372609 0.594582 0.881370 O\n0.594582 0.881370 0.372609 O\n0.977581 0.910067 0.206375 O\n0.910067 0.206375 0.977581 O\n0.206375 0.977581 0.910067 O\n0.022419 0.089933 0.793625 O\n0.089933 0.793625 0.022419 O\n0.793625 0.022419 0.089933 O\n0.808201 0.811606 0.537052 O\n0.811606 0.537052 0.808201 O\n0.537052 0.808201 0.811606 O\n0.191799 0.188394 0.462948 O\n0.188394 0.462948 0.191799 O\n0.462948 0.191799 0.188394 O\n",
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],
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"volume": 1323.8734632581918,
"volume_molar": 10.773719384012864,
"formula_full": "K10 Hf3 Mo12 Pb1 O48",
"formula_reduced": "K10Hf3Mo12PbO48",
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"updated_at": "2021-11-28T01:37:50.607000Z",
"spacegroup": 148
},
{
"id": "mp-19809",
"created_at": "2022-09-04T14:46:59.801846Z",
"structure_string": "Mn4 Co4 Si4\n1.0\n3.660380 0.000000 0.000000\n0.000000 5.727871 0.000000\n0.000000 0.000000 6.868130\nMn Co Si\n4 4 4\ndirect\n0.750000 0.972744 0.184034 Mn\n0.250000 0.027256 0.815966 Mn\n0.750000 0.472744 0.315966 Mn\n0.250000 0.527256 0.684034 Mn\n0.250000 0.657866 0.059737 Co\n0.750000 0.342134 0.940263 Co\n0.250000 0.157866 0.440263 Co\n0.750000 0.842134 0.559737 Co\n0.250000 0.266565 0.123202 Si\n0.750000 0.733435 0.876798 Si\n0.250000 0.766565 0.376798 Si\n0.750000 0.233435 0.623202 Si\n",
"nsites": 12,
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"elements": [
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],
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"density": 6.5479777803375105,
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"volume": 143.99848041330927,
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"formula_full": "Mn4 Co4 Si4",
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"formula_anonymous": "ABC",
"energy": -91.96132842,
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"spacegroup": 62
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{
"id": "mp-2563",
"created_at": "2022-09-04T14:46:59.813234Z",
"structure_string": "Ce1 Se1\n1.0\n0.000000 2.963037 2.963037\n2.963037 0.000000 2.963037\n2.963037 2.963037 0.000000\nCe Se\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Se\n",
"nsites": 2,
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"elements": [
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],
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"volume": 52.028489738256184,
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{
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"created_at": "2022-09-04T14:46:59.813871Z",
"structure_string": "Bi8 O14\n1.0\n-6.826180 0.000000 0.000000\n1.454080 6.850776 0.000000\n-0.113112 -2.333344 -7.556880\nBi O\n8 14\ndirect\n0.000000 0.000000 0.500000 Bi\n0.478108 0.996684 0.257476 Bi\n0.521892 0.003316 0.742524 Bi\n0.000000 0.000000 0.000000 Bi\n0.264228 0.515358 0.880209 Bi\n0.735772 0.484642 0.119791 Bi\n0.727882 0.510101 0.623281 Bi\n0.272118 0.489899 0.376719 Bi\n0.468499 0.629572 0.184709 O\n0.531501 0.370428 0.815291 O\n0.289702 0.942639 0.941187 O\n0.710298 0.057361 0.058813 O\n0.286982 0.924431 0.517936 O\n0.713018 0.075569 0.482064 O\n0.531531 0.345440 0.362671 O\n0.468469 0.654560 0.637329 O\n0.902860 0.677660 0.962157 O\n0.097140 0.322340 0.037843 O\n0.103694 0.322015 0.626614 O\n0.896306 0.677985 0.373386 O\n0.883654 0.910501 0.726970 O\n0.116346 0.089499 0.273030 O\n",
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{
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"created_at": "2022-09-04T14:46:59.816909Z",
"structure_string": "Nd2 Au2\n1.0\n1.945431 -5.683630 0.000000\n1.945431 5.683630 0.000000\n0.000000 0.000000 4.796589\nNd Au\n2 2\ndirect\n0.861601 0.138399 0.750000 Nd\n0.138399 0.861601 0.250000 Nd\n0.586017 0.413983 0.750000 Au\n0.413983 0.586017 0.250000 Au\n",
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{
"id": "mp-1208758",
"created_at": "2022-09-04T14:46:59.818066Z",
"structure_string": "Sr6 Li12 Ta4 O22\n1.0\n5.879040 0.000000 0.000000\n0.000000 8.432523 0.000000\n0.000000 0.000000 10.679615\nSr Li Ta O\n6 12 4 22\ndirect\n0.616750 0.000000 0.750000 Sr\n0.383250 0.000000 0.250000 Sr\n0.500000 0.263143 0.500000 Sr\n0.500000 0.736857 0.500000 Sr\n0.500000 0.736857 0.000000 Sr\n0.500000 0.263143 0.000000 Sr\n0.781428 0.316544 0.750000 Li\n0.218572 0.683456 0.250000 Li\n0.781428 0.683456 0.750000 Li\n0.218572 0.316544 0.250000 Li\n0.000000 0.354874 0.500000 Li\n0.000000 0.645126 0.500000 Li\n0.000000 0.645126 0.000000 Li\n0.000000 0.354874 0.000000 Li\n0.148186 0.145982 0.750000 Li\n0.851814 0.854018 0.250000 Li\n0.148186 0.854018 0.750000 Li\n0.851814 0.145982 0.250000 Li\n0.264998 0.500000 0.750000 Ta\n0.735002 0.500000 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.253504 0.500000 0.561450 O\n0.746496 0.500000 0.438550 O\n0.253504 0.500000 0.938550 O\n0.746496 0.500000 0.061450 O\n0.280668 0.000000 0.606877 O\n0.719332 0.000000 0.393123 O\n0.280668 0.000000 0.893123 O\n0.719332 0.000000 0.106877 O\n0.132860 0.172952 0.110250 O\n0.867140 0.827048 0.889750 O\n0.132860 0.827048 0.389750 O\n0.867140 0.172952 0.889750 O\n0.867140 0.172952 0.610250 O\n0.132860 0.827048 0.110250 O\n0.867140 0.827048 0.610250 O\n0.132860 0.172952 0.389750 O\n0.431635 0.301631 0.750000 O\n0.568365 0.698369 0.250000 O\n0.431635 0.698369 0.750000 O\n0.568365 0.301631 0.250000 O\n0.945725 0.500000 0.750000 O\n0.054275 0.500000 0.250000 O\n",
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"elements": [
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"volume_molar": 7.246324393696119,
"formula_full": "Sr6 Li12 Ta4 O22",
"formula_reduced": "Sr3Li6Ta2O11",
"formula_anonymous": "A2B3C6D11",
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"energy_per_atom": -7.252789793863636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.00875093,
"band_gap": 4.1256,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.161000Z",
"spacegroup": 51
},
{
"id": "mp-1218144",
"created_at": "2022-09-04T14:46:59.825196Z",
"structure_string": "Ta2 Fe1 Re2 Se8\n1.0\n1.727947 -2.992892 0.000000\n1.727947 2.992892 0.000000\n0.000000 0.000000 26.318223\nTa Fe Re Se\n2 1 2 8\ndirect\n0.666667 0.333333 0.875477 Ta\n0.666667 0.333333 0.374917 Ta\n0.666667 0.333333 0.748945 Fe\n0.666667 0.333333 0.622603 Re\n0.666667 0.333333 0.125036 Re\n0.000000 0.000000 0.688841 Se\n0.000000 0.000000 0.184484 Se\n0.333333 0.666667 0.810487 Se\n0.333333 0.666667 0.311042 Se\n0.333333 0.666667 0.939156 Se\n0.333333 0.666667 0.438749 Se\n0.000000 0.000000 0.564652 Se\n0.000000 0.000000 0.065612 Se\n",
"nsites": 13,
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"elements": [
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"Re",
"Se"
],
"chemical_system": "Fe-Re-Se-Ta",
"density": 8.673416537475413,
"density_atomic": 0.04775681237381689,
"volume": 272.21247302358415,
"volume_molar": 12.610014070582512,
"formula_full": "Ta2 Fe1 Re2 Se8",
"formula_reduced": "Ta2Fe(ReSe4)2",
"formula_anonymous": "AB2C2D8",
"energy": -92.99413657,
"energy_per_atom": -7.153395120769231,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -89.21813657,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.4321552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.597000Z",
"spacegroup": 156
}
]
}