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{
"id": "mp-1234273",
"created_at": "2022-09-04T14:44:51.773296Z",
"structure_string": "Ba6 Mg1 P6 O21\n1.0\n0.000000 0.000000 -7.291605\n-5.103503 -9.353036 0.000000\n-4.195577 8.787902 0.000000\nBa Mg P O\n6 1 6 21\ndirect\n0.500000 0.393145 0.357690 Ba\n0.500000 0.908667 0.613362 Ba\n0.500000 0.686162 0.997414 Ba\n-0.000000 0.252040 0.976702 Ba\n-0.000000 0.696351 0.699688 Ba\n-0.000000 0.985258 0.300752 Ba\n0.500000 0.320100 0.909247 Mg\n0.215198 0.625679 0.284178 P\n0.784802 0.625679 0.284178 P\n0.212832 0.382301 0.677193 P\n0.787168 0.382301 0.677193 P\n0.282145 0.996852 0.995305 P\n0.717855 0.996852 0.995305 P\n0.308034 0.470364 0.154497 O\n0.235465 0.669372 0.464421 O\n0.265314 0.761433 0.276052 O\n0.691966 0.470364 0.154497 O\n0.764535 0.669372 0.464421 O\n0.734686 0.761433 0.276052 O\n0.299310 0.416630 0.840061 O\n0.212537 0.213415 0.526845 O\n0.285838 0.496219 0.640954 O\n0.700690 0.416630 0.840061 O\n0.787463 0.213415 0.526845 O\n0.714162 0.496219 0.640954 O\n0.216699 0.873491 0.020240 O\n0.253344 0.162061 0.150945 O\n0.204493 0.966340 0.831705 O\n0.783301 0.873491 0.020240 O\n0.746656 0.162061 0.150945 O\n0.795507 0.966340 0.831705 O\n-0.000000 0.442477 0.737608 O\n-0.000000 0.581046 0.225802 O\n0.500000 0.952352 0.950451 O\n",
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"formula_full": "Ba6 Mg1 P6 O21",
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"spacegroup": 6
},
{
"id": "mp-1217012",
"created_at": "2022-09-04T14:44:52.923203Z",
"structure_string": "V4 Ge2 Pb10 O24\n1.0\n7.472530 0.000000 0.000000\n0.000000 10.247839 0.000000\n0.000000 5.114881 8.943093\nV Ge Pb O\n4 2 10 24\ndirect\n0.500000 0.982736 0.394752 V\n0.000000 0.376215 0.019347 V\n0.000000 0.605158 0.378325 V\n0.000000 0.016010 0.604478 V\n0.500000 0.623265 0.983889 Ge\n0.500000 0.394798 0.620490 Ge\n0.734007 0.337744 0.334668 Pb\n0.249995 0.657241 0.675728 Pb\n0.750005 0.657241 0.675728 Pb\n0.265993 0.337744 0.334668 Pb\n0.500000 0.982578 0.759964 Pb\n0.500000 0.261783 0.975667 Pb\n0.500000 0.740242 0.257900 Pb\n0.000000 0.003512 0.251533 Pb\n0.000000 0.748425 0.993648 Pb\n0.000000 0.255564 0.745708 Pb\n0.500000 0.516396 0.182853 O\n0.500000 0.306813 0.509315 O\n0.500000 0.179759 0.309061 O\n0.000000 0.483168 0.821592 O\n0.000000 0.697385 0.482536 O\n0.000000 0.818948 0.698160 O\n0.500000 0.511113 0.894887 O\n0.500000 0.595099 0.507489 O\n0.500000 0.898264 0.591743 O\n0.000000 0.493216 0.099809 O\n0.000000 0.407370 0.493096 O\n0.000000 0.097229 0.407448 O\n0.687205 0.746255 0.909101 O\n0.686539 0.347574 0.744129 O\n0.684691 0.917143 0.343107 O\n0.182372 0.257958 0.084753 O\n0.183998 0.655282 0.260915 O\n0.183322 0.083280 0.655754 O\n0.817628 0.257958 0.084753 O\n0.816002 0.655282 0.260915 O\n0.816678 0.083280 0.655754 O\n0.312795 0.746255 0.909101 O\n0.313461 0.347574 0.744129 O\n0.315309 0.917143 0.343107 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"V",
"Ge",
"Pb",
"O"
],
"chemical_system": "Ge-O-Pb-V",
"density": 6.801413005869003,
"density_atomic": 0.058407992982884654,
"volume": 684.8377757428035,
"volume_molar": 10.310473708221192,
"formula_full": "V4 Ge2 Pb10 O24",
"formula_reduced": "V2GePb5O12",
"formula_anonymous": "AB2C5D12",
"energy": -280.95682212,
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"energy_above_hull": null,
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"energy_uncorrected": -257.66882212,
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"updated_at": "2021-11-28T01:36:46.242000Z",
"spacegroup": 6
},
{
"id": "mp-1074891",
"created_at": "2022-09-04T14:44:52.988889Z",
"structure_string": "Mg14 Si8\n1.0\n3.549806 0.000000 0.000000\n0.000000 8.512806 0.000000\n0.000000 0.584741 14.816505\nMg Si\n14 8\ndirect\n0.500000 0.131572 0.886240 Mg\n0.500000 0.504259 0.506986 Mg\n0.000000 0.347017 0.370601 Mg\n0.000000 0.595382 0.663519 Mg\n0.500000 0.667497 0.824539 Mg\n0.500000 0.222268 0.218953 Mg\n0.000000 0.759864 0.413187 Mg\n0.000000 0.212398 0.571051 Mg\n0.000000 0.272719 0.039367 Mg\n0.000000 0.846488 0.947711 Mg\n0.500000 0.571090 0.033502 Mg\n0.500000 0.985528 0.082945 Mg\n0.500000 0.867093 0.583418 Mg\n0.500000 0.059889 0.405969 Mg\n0.000000 0.770137 0.156382 Si\n0.000000 0.916544 0.752662 Si\n0.500000 0.366419 0.745268 Si\n0.500000 0.566422 0.295130 Si\n0.000000 0.485326 0.187258 Si\n0.000000 0.407829 0.853792 Si\n0.500000 0.090160 0.706633 Si\n0.500000 0.857701 0.258498 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.0952654804026434,
"density_atomic": 0.04913597221227099,
"volume": 447.7371467274198,
"volume_molar": 12.25607327760589,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -63.10265798,
"energy_per_atom": -2.8683026354545453,
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"updated_at": "2021-11-28T01:36:43.505000Z",
"spacegroup": 6
},
{
"id": "mp-780043",
"created_at": "2022-09-04T14:44:54.074586Z",
"structure_string": "Cu3 Sb1 P4 O16\n1.0\n4.889022 0.049789 0.000000\n0.108611 9.858817 0.000000\n0.000000 0.000000 5.978339\nCu Sb P O\n3 1 4 16\ndirect\n0.041500 0.727283 0.750000 Cu\n0.419584 0.212832 0.750000 Cu\n0.566240 0.774417 0.250000 Cu\n0.964200 0.282291 0.250000 Sb\n0.089597 0.604350 0.250000 P\n0.408955 0.090645 0.250000 P\n0.581667 0.902340 0.750000 P\n0.922616 0.409540 0.750000 P\n0.184450 0.445690 0.250000 O\n0.228783 0.668830 0.045217 O\n0.228783 0.668830 0.454783 O\n0.229459 0.384490 0.750000 O\n0.270737 0.888766 0.750000 O\n0.251910 0.171492 0.055107 O\n0.251910 0.171492 0.444893 O\n0.353212 0.941815 0.250000 O\n0.647996 0.055538 0.750000 O\n0.735555 0.828644 0.550222 O\n0.735555 0.828644 0.949778 O\n0.720423 0.119298 0.250000 O\n0.776178 0.604473 0.250000 O\n0.780187 0.331235 0.542654 O\n0.780187 0.331235 0.957346 O\n0.830317 0.555827 0.750000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Sb",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sb",
"density": 3.989830424217125,
"density_atomic": 0.08329762787500082,
"volume": 288.1234509584738,
"volume_molar": 7.2296665747036934,
"formula_full": "Cu3 Sb1 P4 O16",
"formula_reduced": "Cu3Sb(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -165.02335302999998,
"energy_per_atom": -6.875973042916666,
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"updated_at": "2021-11-28T01:36:45.532000Z",
"spacegroup": 6
},
{
"id": "mp-756349",
"created_at": "2022-09-04T14:44:54.110869Z",
"structure_string": "Mn3 Cu1 P4 O16\n1.0\n6.009187 0.000000 0.000000\n0.000000 4.904914 0.000000\n0.000000 0.135392 9.828721\nMn Cu P O\n3 1 4 16\ndirect\n0.000000 0.435258 0.785542 Mn\n0.500000 0.558221 0.214063 Mn\n0.500000 0.933899 0.716834 Mn\n0.000000 0.093243 0.289975 Cu\n0.500000 0.079888 0.399352 P\n0.500000 0.412346 0.901506 P\n0.000000 0.579368 0.101045 P\n0.000000 0.923197 0.599294 P\n0.500000 0.145294 0.551775 O\n0.302179 0.232500 0.326676 O\n0.697821 0.232500 0.326676 O\n0.000000 0.233095 0.620114 O\n0.000000 0.264174 0.118050 O\n0.299891 0.271975 0.829218 O\n0.700109 0.271975 0.829218 O\n0.500000 0.341642 0.054203 O\n0.000000 0.645545 0.947011 O\n0.796848 0.715681 0.169943 O\n0.203152 0.715681 0.169943 O\n0.500000 0.724692 0.883278 O\n0.500000 0.771924 0.378374 O\n0.800777 0.774814 0.671260 O\n0.199223 0.774814 0.671260 O\n0.000000 0.868278 0.445389 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Cu",
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],
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"density": 3.4864539866258784,
"density_atomic": 0.08284515566001546,
"volume": 289.69708377991986,
"volume_molar": 7.269152567850792,
"formula_full": "Mn3 Cu1 P4 O16",
"formula_reduced": "Mn3Cu(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -187.30524906,
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"updated_at": "2021-11-28T01:36:46.536000Z",
"spacegroup": 6
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{
"id": "mp-779006",
"created_at": "2022-09-04T14:44:55.616210Z",
"structure_string": "Li6 Mn4 Fe2 B6 O18\n1.0\n3.173418 0.000000 0.000000\n0.000000 8.270874 0.000000\n0.000000 0.041002 14.324580\nLi Mn Fe B O\n6 4 2 6 18\ndirect\n0.500000 0.707692 0.007496 Li\n0.500000 0.661615 0.641454 Li\n0.500000 0.634912 0.350127 Li\n0.500000 0.207135 0.509205 Li\n0.500000 0.158298 0.142102 Li\n0.500000 0.132002 0.848517 Li\n0.000000 0.825821 0.186092 Mn\n0.000000 0.366162 0.994049 Mn\n0.000000 0.326190 0.685723 Mn\n0.000000 0.308652 0.320470 Mn\n0.000000 0.862851 0.496328 Fe\n0.000000 0.812691 0.820517 Fe\n0.500000 0.999448 0.335112 B\n0.000000 0.998038 0.999518 B\n0.500000 0.997926 0.666696 B\n0.500000 0.502184 0.832637 B\n0.000000 0.501505 0.499216 B\n0.500000 0.499861 0.166690 B\n0.500000 0.985311 0.569733 O\n0.500000 0.984815 0.238039 O\n0.500000 0.862561 0.391753 O\n0.500000 0.859305 0.722097 O\n0.000000 0.844681 0.039647 O\n0.500000 0.654983 0.872876 O\n0.500000 0.649699 0.210262 O\n0.000000 0.639068 0.555549 O\n0.000000 0.518527 0.402568 O\n0.500000 0.490437 0.069751 O\n0.500000 0.486250 0.735750 O\n0.500000 0.363392 0.888496 O\n0.500000 0.359042 0.219798 O\n0.000000 0.347847 0.539653 O\n0.500000 0.152686 0.375313 O\n0.500000 0.149438 0.708415 O\n0.000000 0.135136 0.056010 O\n0.000000 0.013842 0.902344 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 3.2062048291905394,
"density_atomic": 0.09575069126798691,
"volume": 375.97639790655137,
"volume_molar": 6.289396640641727,
"formula_full": "Li6 Mn4 Fe2 B6 O18",
"formula_reduced": "Li3Mn2Fe(BO3)3",
"formula_anonymous": "AB2C3D3E9",
"energy": -282.35894809,
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"updated_at": "2021-11-28T01:36:42.658000Z",
"spacegroup": 6
},
{
"id": "mp-1100594",
"created_at": "2022-09-04T14:44:55.648150Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.913204 0.000000 0.000000\n0.000000 9.787858 0.000000\n0.000000 1.772894 10.166145\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.005249 0.264713 Li\n0.500000 0.999247 0.742389 Li\n0.000000 0.744114 0.379707 Li\n0.000000 0.739369 0.869768 Li\n0.500000 0.499401 0.489142 Li\n0.500000 0.489978 0.010668 Li\n0.000000 0.255938 0.130779 Li\n0.000000 0.258529 0.609611 Li\n0.000000 0.497783 0.252560 Li\n0.000000 0.997853 0.003575 Mn\n0.500000 0.740108 0.133067 Mn\n0.000000 0.007917 0.500896 Co\n0.500000 0.753005 0.624403 Co\n0.000000 0.499981 0.745887 Co\n0.500000 0.266989 0.356595 Co\n0.500000 0.251798 0.872780 Co\n0.500000 0.101953 0.062179 O\n0.500000 0.119725 0.559189 O\n0.000000 0.866892 0.172929 O\n0.000000 0.868707 0.685798 O\n0.500000 0.640072 0.296229 O\n0.500000 0.617605 0.806655 O\n0.000000 0.365781 0.927236 O\n0.000000 0.366866 0.428671 O\n0.500000 0.884254 0.447277 O\n0.500000 0.883219 0.952923 O\n0.000000 0.634861 0.568690 O\n0.000000 0.642185 0.068006 O\n0.500000 0.383611 0.689928 O\n0.500000 0.366167 0.190740 O\n0.000000 0.129624 0.320951 O\n0.000000 0.121218 0.836059 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.141650212685413,
"density_atomic": 0.11039136942537632,
"volume": 289.8777337990335,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.87467504,
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"spacegroup": 6
},
{
"id": "mp-755445",
"created_at": "2022-09-04T14:44:55.867606Z",
"structure_string": "Li4 Cu2 P2 O8\n1.0\n6.157124 0.000000 0.000000\n0.000000 5.052244 0.000000\n0.000000 0.033617 5.451197\nLi Cu P O\n4 2 2 8\ndirect\n0.000000 0.509276 0.846140 Li\n0.252872 0.509461 0.326737 Li\n0.500000 0.004956 0.154973 Li\n0.747128 0.509461 0.326737 Li\n0.241379 0.996063 0.658816 Cu\n0.758621 0.996063 0.658816 Cu\n0.000000 0.004971 0.175440 P\n0.500000 0.500227 0.833746 P\n0.000000 0.119172 0.909393 O\n0.000000 0.696736 0.177982 O\n0.209501 0.113529 0.302841 O\n0.292299 0.589635 0.689399 O\n0.500000 0.192287 0.847458 O\n0.500000 0.612408 0.099282 O\n0.707701 0.589635 0.689399 O\n0.790499 0.113529 0.302841 O\n",
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"elements": [
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"volume": 169.57198111456032,
"volume_molar": 6.38241462014965,
"formula_full": "Li4 Cu2 P2 O8",
"formula_reduced": "Li2CuPO4",
"formula_anonymous": "ABC2D4",
"energy": -102.89909088,
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{
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},
{
"id": "mp-1235279",
"created_at": "2022-09-04T14:44:57.139473Z",
"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.721779 -0.448595 0.000000\n-0.455371 8.529693 0.000000\n0.000000 0.000000 10.581617\nRb Li Cl O\n12 1 4 4\ndirect\n0.112392 0.476330 0.250000 Rb\n0.222671 0.172402 0.535746 Rb\n0.222671 0.172402 0.964254 Rb\n0.287708 0.695792 0.939707 Rb\n0.287708 0.695792 0.560293 Rb\n0.393768 0.973054 0.250000 Rb\n0.619945 0.055032 0.750000 Rb\n0.728424 0.292311 0.034221 Rb\n0.728424 0.292311 0.465779 Rb\n0.776042 0.829970 0.057988 Rb\n0.776042 0.829970 0.442012 Rb\n0.827180 0.580918 0.750000 Rb\n0.096970 0.400726 0.750000 Li\n0.979612 0.108432 0.250000 Cl\n0.546036 0.539507 0.250000 Cl\n0.446972 0.402102 0.750000 Cl\n0.025857 0.929518 0.750000 Cl\n0.027408 0.436006 0.916986 O\n0.027408 0.436006 0.583014 O\n0.516715 0.990708 0.999701 O\n0.516715 0.990708 0.500299 O\n",
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{
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{
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"structure_string": "Li6 Mn1 Ni1 P2 C2 O14\n1.0\n8.515213 0.102122 0.000275\n0.454047 4.978701 0.000006\n0.000212 -0.000006 6.499774\nLi Mn Ni P C O\n6 1 1 2 2 14\ndirect\n0.102368 0.791051 0.249886 Li\n0.271171 0.263783 0.018139 Li\n0.271162 0.263788 0.481754 Li\n0.728753 0.733947 0.517651 Li\n0.728708 0.733996 0.982336 Li\n0.895468 0.208306 0.749993 Li\n0.658717 0.220606 0.250017 Mn\n0.333036 0.792119 0.750113 Ni\n0.407876 0.729416 0.250019 P\n0.586298 0.264769 0.750056 P\n0.043740 0.683425 0.749984 C\n0.963987 0.322587 0.249954 C\n0.071393 0.933197 0.750033 O\n0.107225 0.389937 0.249843 O\n0.166538 0.502632 0.749939 O\n0.307263 0.839756 0.062476 O\n0.307282 0.839824 0.437578 O\n0.422462 0.160072 0.750070 O\n0.422003 0.415089 0.250039 O\n0.563310 0.579536 0.750008 O\n0.576365 0.817144 0.249983 O\n0.691913 0.159679 0.934692 O\n0.691915 0.159580 0.565421 O\n0.844571 0.509983 0.250052 O\n0.901360 0.611568 0.749986 O\n0.935123 0.074211 0.249976 O\n",
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]
}