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{
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{
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{
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"structure_string": "Ce2 Se4\n1.0\n2.057548 -3.563778 0.000000\n2.057548 3.563778 0.000000\n0.000000 0.000000 12.983753\nCe Se\n2 4\ndirect\n0.333333 0.666667 0.250000 Ce\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.878978 Se\n0.666667 0.333333 0.121022 Se\n0.666667 0.333333 0.378978 Se\n0.333333 0.666667 0.621022 Se\n",
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{
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"created_at": "2022-09-04T14:41:01.482132Z",
"structure_string": "Sr5 Al9\n1.0\n12.030798 -2.933102 0.000000\n12.030798 2.933102 0.000000\n11.315710 0.000000 5.029704\nSr Al\n5 9\ndirect\n0.500000 0.500000 0.500000 Sr\n0.216803 0.216803 0.216803 Sr\n0.783197 0.783197 0.783197 Sr\n0.316858 0.316858 0.316858 Sr\n0.683142 0.683142 0.683142 Sr\n0.000000 0.000000 0.000000 Al\n0.124279 0.124279 0.124279 Al\n0.875721 0.875721 0.875721 Al\n0.724578 0.236379 0.236379 Al\n0.236379 0.236379 0.724578 Al\n0.236379 0.724578 0.236379 Al\n0.763621 0.275422 0.763621 Al\n0.275422 0.763621 0.763621 Al\n0.763621 0.763621 0.275422 Al\n",
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{
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"structure_string": "La6 Nb2 O14\n1.0\n3.819734 -5.603442 0.000000\n3.819734 5.603442 0.000000\n0.000000 0.000000 7.854937\nLa Nb O\n6 2 14\ndirect\n0.931985 0.477839 0.750000 La\n0.068015 0.522161 0.250000 La\n0.000000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.522161 0.068015 0.250000 La\n0.477839 0.931985 0.750000 La\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.563276 0.563276 0.750000 O\n0.436724 0.436724 0.250000 O\n0.846625 0.107406 0.750000 O\n0.153375 0.892594 0.250000 O\n0.107406 0.846625 0.750000 O\n0.892594 0.153375 0.250000 O\n0.437975 0.187002 0.967888 O\n0.562025 0.812998 0.467888 O\n0.187002 0.437975 0.967888 O\n0.812998 0.562025 0.467888 O\n0.437975 0.187002 0.532112 O\n0.562025 0.812998 0.032112 O\n0.812998 0.562025 0.032112 O\n0.187002 0.437975 0.532112 O\n",
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{
"id": "mp-1075412",
"created_at": "2022-09-04T14:41:01.900074Z",
"structure_string": "Mg10 Si12\n1.0\n1.888671 15.158801 0.000000\n-1.888671 15.158801 0.000000\n0.000000 0.560843 6.994405\nMg Si\n10 12\ndirect\n0.210550 0.210550 0.965798 Mg\n0.424743 0.424743 0.483940 Mg\n0.974686 0.974686 0.176177 Mg\n0.328453 0.328453 0.908357 Mg\n0.758100 0.758100 0.670299 Mg\n0.555662 0.555662 0.246538 Mg\n0.004364 0.004364 0.571790 Mg\n0.854001 0.854001 0.240878 Mg\n0.677193 0.677193 0.299743 Mg\n0.640909 0.640909 0.831651 Mg\n0.122304 0.122304 0.127306 Si\n0.190930 0.190930 0.584790 Si\n0.928345 0.928345 0.834763 Si\n0.412010 0.412010 0.066624 Si\n0.054053 0.054053 0.926686 Si\n0.252620 0.252620 0.320527 Si\n0.319568 0.319568 0.510139 Si\n0.569031 0.569031 0.652821 Si\n0.112700 0.112700 0.483878 Si\n0.862897 0.862897 0.637678 Si\n0.768159 0.768159 0.092705 Si\n0.492027 0.492027 0.870547 Si\n",
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{
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"created_at": "2022-09-04T14:41:01.968111Z",
"structure_string": "Yb2 P2 O8\n1.0\n-2.447589 2.447589 5.696590\n2.447589 -2.447589 5.696590\n2.447589 2.447589 -5.696590\nYb P O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Yb\n0.250000 0.750000 0.500000 Yb\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 P\n0.960330 0.830325 0.644578 O\n0.580325 0.435748 0.369996 O\n0.065752 0.210330 0.630004 O\n0.185748 0.315752 0.355422 O\n0.564252 0.934248 0.144578 O\n0.684248 0.039670 0.869996 O\n0.169675 0.814252 0.130004 O\n0.789670 0.419675 0.855422 O\n",
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{
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"created_at": "2022-09-04T14:41:01.972506Z",
"structure_string": "Sr16 V12 O39\n1.0\n7.859848 0.000000 0.000000\n3.921548 7.858675 0.000000\n1.973786 1.961492 14.149886\nSr V O\n16 12 39\ndirect\n0.924680 0.847437 0.598323 Sr\n0.888891 0.778087 0.863583 Sr\n0.401428 0.778098 0.862991 Sr\n0.428765 0.848547 0.594577 Sr\n0.853070 0.709592 0.134063 Sr\n0.820618 0.646168 0.404380 Sr\n0.330252 0.647210 0.404554 Sr\n0.370278 0.710047 0.133764 Sr\n0.673306 0.352501 0.595441 Sr\n0.633042 0.290030 0.863261 Sr\n0.144647 0.290495 0.863390 Sr\n0.175130 0.355368 0.595387 Sr\n0.595898 0.223420 0.133926 Sr\n0.567671 0.151234 0.405496 Sr\n0.113671 0.223045 0.133910 Sr\n0.078811 0.150384 0.405377 Sr\n0.963526 0.926782 0.292639 V\n0.465171 0.930846 0.276870 V\n0.786557 0.566448 0.718027 V\n0.283958 0.573915 0.717931 V\n0.715605 0.428485 0.279163 V\n0.250014 0.499690 0.000668 V\n0.749687 0.500179 0.000564 V\n0.214250 0.431381 0.279385 V\n0.534242 0.070119 0.720434 V\n0.035630 0.070772 0.717594 V\n0.001659 0.003119 0.987357 V\n0.499936 0.000070 0.000063 V\n0.946844 0.894483 0.423559 O\n0.662773 0.811159 0.725865 O\n0.483376 0.966647 0.133463 O\n0.198166 0.933182 0.266945 O\n0.735179 0.933101 0.267195 O\n0.165208 0.809130 0.721499 O\n0.447661 0.895131 0.418875 O\n0.770270 0.523027 0.868419 O\n0.627182 0.747853 0.998030 O\n0.801071 0.607626 0.578337 O\n0.534487 0.568926 0.724251 O\n0.261377 0.543446 0.868808 O\n0.034573 0.568777 0.724334 O\n0.091143 0.682734 0.272228 O\n0.115255 0.762591 0.014262 O\n0.591219 0.678587 0.275757 O\n0.305434 0.601300 0.578355 O\n0.904935 0.329895 0.721770 O\n0.966929 0.429755 0.276580 O\n0.499898 0.499480 0.002142 O\n0.999231 0.499277 0.003266 O\n0.698033 0.393946 0.417982 O\n0.732994 0.466631 0.136939 O\n0.232882 0.465249 0.136610 O\n0.464470 0.431785 0.276455 O\n0.405608 0.325994 0.726163 O\n0.197773 0.396518 0.418186 O\n0.881316 0.230713 0.013768 O\n0.775310 0.069120 0.723477 O\n0.841752 0.181981 0.271917 O\n0.052887 0.106454 0.578829 O\n0.516797 0.033507 0.866109 O\n0.017937 0.034781 0.859098 O\n0.373419 0.253281 0.997964 O\n0.551364 0.105640 0.580761 O\n0.339855 0.182453 0.275813 O\n0.293716 0.069384 0.723665 O\n0.753646 0.998833 0.005438 O\n0.244898 0.998674 0.005664 O\n",
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{
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{
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"chemical_system": "Na-O-U",
"density": 6.2842444722136115,
"density_atomic": 0.06565755231011497,
"volume": 167.5359438933178,
"volume_molar": 9.172045786227475,
"formula_full": "Na2 U2 O7",
"formula_reduced": "Na2U2O7",
"formula_anonymous": "A2B2C7",
"energy": -95.23692589,
"energy_per_atom": -8.657902353636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.42792589,
"band_gap": 1.5587999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001899,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.742000Z",
"spacegroup": 6
},
{
"id": "mp-616455",
"created_at": "2022-09-04T14:41:02.050780Z",
"structure_string": "Te4 Mo4 Cl28 O4\n1.0\n13.070343 0.000000 0.000000\n0.000000 7.574483 0.000000\n0.000000 0.952723 12.059001\nTe Mo Cl O\n4 4 28 4\ndirect\n0.848013 0.274721 0.373639 Te\n0.651987 0.274721 0.873639 Te\n0.151987 0.725279 0.626361 Te\n0.348013 0.725279 0.126361 Te\n0.591497 0.951810 0.359500 Mo\n0.908503 0.951810 0.859500 Mo\n0.408503 0.048190 0.640500 Mo\n0.091497 0.048190 0.140500 Mo\n0.270095 0.023665 0.510061 Cl\n0.733676 0.471854 0.986090 Cl\n0.000826 0.746521 0.519026 Cl\n0.068141 0.008739 0.761739 Cl\n0.347510 0.776461 0.737421 Cl\n0.766324 0.471854 0.486090 Cl\n0.229905 0.023665 0.010061 Cl\n0.500592 0.776914 0.501523 Cl\n0.729905 0.976335 0.489939 Cl\n0.404138 0.500463 0.258445 Cl\n0.500826 0.253479 0.980974 Cl\n0.652490 0.223539 0.262579 Cl\n0.999174 0.253479 0.480974 Cl\n0.595862 0.499537 0.741555 Cl\n0.931859 0.991261 0.238261 Cl\n0.770095 0.976335 0.989939 Cl\n0.847510 0.223539 0.762579 Cl\n0.000592 0.223086 0.998477 Cl\n0.152490 0.776461 0.237421 Cl\n0.431859 0.008739 0.261739 Cl\n0.233676 0.528146 0.513910 Cl\n0.095862 0.500463 0.758445 Cl\n0.499174 0.746521 0.019026 Cl\n0.999408 0.776914 0.001523 Cl\n0.266324 0.528146 0.013910 Cl\n0.568141 0.991261 0.738261 Cl\n0.904138 0.499537 0.241555 Cl\n0.499408 0.223086 0.498477 Cl\n0.140008 0.205249 0.217720 O\n0.359992 0.205249 0.717720 O\n0.859992 0.794751 0.782280 O\n0.640008 0.794751 0.282280 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Te",
"Mo",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Te",
"density": 2.7134373225494706,
"density_atomic": 0.03350492732055218,
"volume": 1193.8542536537213,
"volume_molar": 17.973895906068638,
"formula_full": "Te4 Mo4 Cl28 O4",
"formula_reduced": "TeMoCl7O",
"formula_anonymous": "ABCD7",
"energy": -177.92099211,
"energy_per_atom": -4.44802480275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.17299211,
"band_gap": 2.2976,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.892557,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.992000Z",
"spacegroup": 14
}
]
}