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{
"id": "mp-1183632",
"created_at": "2022-09-04T14:47:07.652782Z",
"structure_string": "Cd3 P1\n1.0\n4.393791 0.000000 0.000000\n0.000000 4.393791 0.000000\n0.000000 0.000000 4.393791\nCd P\n3 1\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 P\n",
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"formula_full": "Cd3 P1",
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{
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"structure_string": "La1 Hf1 Mg14 O16\n1.0\n8.892357 0.000000 0.000000\n0.000000 8.892357 -0.000000\n-0.000000 0.000000 4.419242\nLa Hf Mg O\n1 1 14 16\ndirect\n-0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 Hf\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n-0.000000 0.267853 0.500000 Mg\n-0.000000 0.732147 0.500000 Mg\n0.500000 0.244706 0.500000 Mg\n0.500000 0.755294 0.500000 Mg\n0.267853 0.000000 0.500000 Mg\n0.244706 0.500000 0.500000 Mg\n0.732147 0.000000 0.500000 Mg\n0.755294 0.500000 0.500000 Mg\n0.257712 0.257712 -0.000000 Mg\n0.257712 0.742288 0.000000 Mg\n0.742288 0.257712 -0.000000 Mg\n0.742288 0.742288 0.000000 Mg\n0.268238 0.000000 -0.000000 O\n0.240486 0.500000 0.000000 O\n0.731762 0.000000 0.000000 O\n0.759514 0.500000 -0.000000 O\n0.247962 0.247962 0.500000 O\n0.247962 0.752038 0.500000 O\n0.752038 0.247962 0.500000 O\n0.752038 0.752038 0.500000 O\n-0.000000 0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.268238 0.000000 O\n-0.000000 0.731762 -0.000000 O\n0.500000 0.240486 -0.000000 O\n0.500000 0.759514 0.000000 O\n",
"nsites": 32,
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"elements": [
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"volume": 349.4471994264189,
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"formula_full": "La1 Hf1 Mg14 O16",
"formula_reduced": "LaHfMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -206.53314415,
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"updated_at": "2021-11-28T01:37:58.883000Z",
"spacegroup": 123
},
{
"id": "mp-1094659",
"created_at": "2022-09-04T14:47:07.658254Z",
"structure_string": "Mg2 Ga4\n1.0\n1.557098 -7.347428 0.000000\n1.557098 7.347428 0.000000\n0.000000 0.000000 5.021647\nMg Ga\n2 4\ndirect\n0.440100 0.559900 0.250000 Mg\n0.559900 0.440100 0.750000 Mg\n0.113514 0.886486 0.250000 Ga\n0.773113 0.226887 0.250000 Ga\n0.226887 0.773113 0.750000 Ga\n0.886486 0.113514 0.750000 Ga\n",
"nsites": 6,
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"elements": [
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"density": 4.732990056118249,
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"volume": 114.90196660917012,
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"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -15.547972830000004,
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"updated_at": "2021-11-28T01:37:57.340000Z",
"spacegroup": 63
},
{
"id": "mp-1097225",
"created_at": "2022-09-04T14:47:07.659335Z",
"structure_string": "Mg2 Ga1 Pb1\n1.0\n-5.625234 6.224710 8.778309\n5.625234 -6.224710 8.778309\n5.625234 6.224710 -8.778309\nMg Ga Pb\n2 1 1\ndirect\n0.000000 0.247753 0.247753 Mg\n0.000000 0.752247 0.752247 Mg\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
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],
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"volume": 1229.50577115871,
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"formula_full": "Mg2 Ga1 Pb1",
"formula_reduced": "Mg2GaPb",
"formula_anonymous": "ABC2",
"energy": -4.57327781,
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"updated_at": "2021-11-28T01:37:58.531000Z",
"spacegroup": 71
},
{
"id": "mp-1147754",
"created_at": "2022-09-04T14:47:07.659587Z",
"structure_string": "K3 Cu2 H7\n1.0\n-1.887847 1.887847 10.089423\n1.887847 -1.887847 10.089423\n1.887847 1.887847 -10.089423\nK Cu H\n3 2 7\ndirect\n0.318413 0.318413 0.000000 K\n0.681587 0.681587 0.000000 K\n0.500000 0.500000 0.000000 K\n0.091516 0.091516 0.000000 Cu\n0.908484 0.908484 0.000000 Cu\n0.909964 0.409964 0.500000 H\n0.409964 0.909964 0.500000 H\n0.090036 0.590036 0.500000 H\n0.590036 0.090036 0.500000 H\n0.000000 0.000000 0.000000 H\n0.175859 0.175859 0.000000 H\n0.824141 0.824141 0.000000 H\n",
"nsites": 12,
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"H"
],
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"density": 2.9028716845109432,
"density_atomic": 0.08342982569238631,
"volume": 143.83345404849746,
"volume_molar": 7.21821088564203,
"formula_full": "K3 Cu2 H7",
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"energy": -36.29617533,
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"updated_at": "2021-11-28T01:37:55.565000Z",
"spacegroup": 139
},
{
"id": "mp-1210730",
"created_at": "2022-09-04T14:47:07.661563Z",
"structure_string": "Na2 Mg1 As2\n1.0\n8.494939 0.000000 0.000000\n0.000000 8.494939 0.000000\n0.000000 0.000000 14.136120\nNa Mg As\n2 1 2\ndirect\n0.500000 0.500000 0.625174 Na\n0.500000 0.500000 0.374826 Na\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.177201 As\n0.500000 0.500000 0.822799 As\n",
"nsites": 5,
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"elements": [
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"Mg",
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],
"chemical_system": "As-Mg-Na",
"density": 0.3583217058109017,
"density_atomic": 0.004901389903467584,
"volume": 1020.1188027221938,
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"formula_full": "Na2 Mg1 As2",
"formula_reduced": "Na2MgAs2",
"formula_anonymous": "AB2C2",
"energy": -9.20714337,
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"updated_at": "2021-11-28T01:37:53.435000Z",
"spacegroup": 123
},
{
"id": "mp-1648716",
"created_at": "2022-09-04T14:47:07.666877Z",
"structure_string": "Li12 Mn10 Sb2 O24\n1.0\n2.787512 4.764869 0.419119\n4.870537 -0.667717 -10.295508\n-7.842421 4.588610 -0.001699\nLi Mn Sb O\n12 10 2 24\ndirect\n0.399498 0.716053 0.855651 Li\n0.898752 0.716247 0.360216 Li\n0.101409 0.283727 0.644399 Li\n0.600716 0.283917 0.139372 Li\n0.603910 0.285099 0.813472 Li\n0.105676 0.286838 0.311007 Li\n0.895636 0.713719 0.023645 Li\n0.394986 0.714423 0.528956 Li\n0.606119 0.286684 0.475288 Li\n0.103382 0.285153 0.971822 Li\n0.895423 0.714280 0.685471 Li\n0.395091 0.713864 0.189557 Li\n0.750099 0.499888 0.750025 Mn\n0.749692 0.499661 0.415349 Mn\n0.250325 0.500314 0.918442 Mn\n0.499869 0.000270 0.167929 Mn\n0.999910 0.999740 0.666710 Mn\n0.249903 0.500088 0.249730 Mn\n0.750084 0.500508 0.081711 Mn\n0.250024 0.499500 0.583975 Mn\n0.999795 0.000384 0.332737 Mn\n0.500104 0.999839 0.833567 Mn\n0.499844 0.999963 0.505190 Sb\n0.999997 0.999981 0.995134 Sb\n0.396842 0.391413 0.697445 O\n0.896239 0.391750 0.193791 O\n0.103686 0.608173 0.805315 O\n0.603100 0.608550 0.303005 O\n0.341114 0.900594 0.934772 O\n0.840704 0.900429 0.466236 O\n0.158631 0.099346 0.565769 O\n0.659269 0.099511 0.033993 O\n0.880455 0.896549 0.775649 O\n0.370486 0.892553 0.298029 O\n0.629396 0.107720 0.406165 O\n0.119298 0.102815 0.878406 O\n0.870255 0.892724 0.094714 O\n0.380752 0.896715 0.621696 O\n0.619484 0.103084 0.724633 O\n0.129501 0.107852 0.202032 O\n0.591192 0.616188 0.986962 O\n0.094382 0.615708 0.488130 O\n0.906802 0.383897 0.870902 O\n0.408582 0.384187 0.372051 O\n0.594055 0.615874 0.627896 O\n0.091135 0.616083 0.128527 O\n0.907841 0.384263 0.511511 O\n0.406522 0.383889 0.013021 O\n",
"nsites": 48,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 3.9963138811154617,
"density_atomic": 0.0916684357923652,
"volume": 523.6262578836082,
"volume_molar": 6.569481313764892,
"formula_full": "Li12 Mn10 Sb2 O24",
"formula_reduced": "Li6Mn5SbO12",
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"energy": -343.12719609,
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"spacegroup": 15
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{
"id": "mp-774871",
"created_at": "2022-09-04T14:47:07.667909Z",
"structure_string": "Li10 V12 Cu12 O48\n1.0\n8.969846 0.000000 0.000000\n0.000000 8.149353 0.000000\n0.000000 3.803687 12.219828\nLi V Cu O\n10 12 12 48\ndirect\n0.000075 0.667875 0.666514 Li\n0.997645 0.837742 0.837264 Li\n0.497645 0.162258 0.662736 Li\n0.500000 0.500000 0.000000 Li\n0.500075 0.332125 0.833486 Li\n0.499925 0.667875 0.166514 Li\n0.002355 0.162258 0.162736 Li\n0.502355 0.837742 0.337264 Li\n0.000000 0.500000 0.500000 Li\n0.999925 0.332125 0.333486 Li\n0.134087 0.419854 0.915807 V\n0.364854 0.748373 0.752193 V\n0.864854 0.251627 0.747807 V\n0.632937 0.916607 0.916247 V\n0.865913 0.580146 0.084193 V\n0.367063 0.083393 0.083753 V\n0.135146 0.748373 0.252193 V\n0.365913 0.419854 0.415807 V\n0.634087 0.580146 0.584193 V\n0.635146 0.251627 0.247807 V\n0.867063 0.916607 0.416247 V\n0.132937 0.083393 0.583753 V\n0.250302 0.416697 0.666504 Cu\n0.745353 0.916226 0.665338 Cu\n0.750302 0.583303 0.833496 Cu\n0.245353 0.083774 0.834662 Cu\n0.244882 0.752325 0.001057 Cu\n0.249698 0.416697 0.166504 Cu\n0.755118 0.247675 0.998943 Cu\n0.749698 0.583303 0.333496 Cu\n0.754647 0.916226 0.165338 Cu\n0.254647 0.083774 0.334662 Cu\n0.255118 0.752325 0.501057 Cu\n0.744882 0.247675 0.498943 Cu\n0.750240 0.674169 0.672792 O\n0.024303 0.577258 0.835909 O\n0.475327 0.589377 0.830227 O\n0.475450 0.902965 0.677935 O\n0.748912 0.492049 0.993861 O\n0.751757 0.828002 0.826023 O\n0.251757 0.171998 0.673977 O\n0.247052 0.839993 0.841109 O\n0.251088 0.507951 0.006139 O\n0.975840 0.730960 0.005203 O\n0.975450 0.097035 0.822065 O\n0.524530 0.075107 0.836863 O\n0.975697 0.422742 0.164091 O\n0.975327 0.410623 0.669773 O\n0.524431 0.757232 0.995269 O\n0.250240 0.325831 0.827208 O\n0.250150 0.660645 0.160026 O\n0.258134 0.993946 0.993866 O\n0.749850 0.339355 0.839974 O\n0.741866 0.006054 0.006134 O\n0.749760 0.674169 0.172792 O\n0.024160 0.269040 0.994797 O\n0.475569 0.242768 0.004731 O\n0.475470 0.924893 0.163137 O\n0.024550 0.902965 0.177935 O\n0.024673 0.589377 0.330227 O\n0.475697 0.577258 0.335909 O\n0.752948 0.160007 0.158891 O\n0.748243 0.828002 0.326023 O\n0.751088 0.492049 0.493861 O\n0.248243 0.171998 0.173977 O\n0.252948 0.839993 0.341109 O\n0.248912 0.507951 0.506139 O\n0.524550 0.097035 0.322065 O\n0.975569 0.757232 0.495269 O\n0.524303 0.422742 0.664091 O\n0.524673 0.410623 0.169773 O\n0.975470 0.075107 0.336863 O\n0.524160 0.730960 0.505203 O\n0.249760 0.325831 0.327208 O\n0.249850 0.660645 0.660026 O\n0.241866 0.993946 0.493866 O\n0.750150 0.339355 0.339974 O\n0.758134 0.006054 0.506134 O\n0.475840 0.269040 0.494797 O\n0.024530 0.924893 0.663137 O\n0.024431 0.242768 0.504731 O\n0.747052 0.160007 0.658891 O\n",
"nsites": 82,
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"formula_full": "Li10 V12 Cu12 O48",
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"spacegroup": 14
},
{
"id": "mp-1247193",
"created_at": "2022-09-04T14:47:07.670717Z",
"structure_string": "Mg2 V3 Fe1 S8\n1.0\n6.217111 0.050400 3.674480\n2.118832 5.845550 3.676957\n0.072066 0.053782 7.224512\nMg V Fe S\n2 3 1 8\ndirect\n0.875039 0.875019 0.874739 Mg\n0.124967 0.124977 0.125272 Mg\n0.500018 0.500002 0.999981 V\n0.999975 0.499995 0.500034 V\n0.499996 0.999998 0.500002 V\n0.500025 0.499997 0.499980 Fe\n0.740322 0.739096 0.739086 S\n0.271080 0.270079 0.710472 S\n0.270881 0.710892 0.269959 S\n0.710543 0.271032 0.271155 S\n0.729112 0.289076 0.730048 S\n0.289471 0.728964 0.728819 S\n0.259657 0.260928 0.260927 S\n0.728918 0.729938 0.289525 S\n",
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{
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},
{
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"structure_string": "Sr4 Mn4 O10\n1.0\n-4.041602 -4.042051 -0.000002\n-4.041603 4.042052 -0.000004\n-0.000006 0.000001 -7.375583\nSr Mn O\n4 4 10\ndirect\n0.999994 0.000006 0.000000 Sr\n0.999994 0.000006 0.499997 Sr\n0.499999 0.500011 0.999999 Sr\n0.499998 0.500011 0.499997 Sr\n0.500030 0.999949 0.750022 Mn\n0.999967 0.500011 0.750007 Mn\n0.500071 0.999883 0.250015 Mn\n0.999990 0.500030 0.249981 Mn\n0.999997 0.500008 0.999988 O\n0.999997 0.500008 0.500002 O\n0.736166 0.236180 0.250000 O\n0.736166 0.236179 0.750000 O\n0.263825 0.763838 0.249998 O\n0.263826 0.763839 0.749998 O\n0.736130 0.763875 0.249999 O\n0.736133 0.763872 0.749998 O\n0.263858 0.236147 0.249999 O\n0.263858 0.236147 0.749998 O\n",
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"volume": 240.9804385530036,
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"formula_full": "Sr4 Mn4 O10",
"formula_reduced": "Sr2Mn2O5",
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"updated_at": "2021-11-28T01:37:54.428000Z",
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},
{
"id": "mp-726129",
"created_at": "2022-09-04T14:47:07.689674Z",
"structure_string": "Li4 Ti8 Co2 P8 O40\n1.0\n7.269313 0.000000 0.000000\n0.000000 7.390100 0.000000\n0.000000 7.287107 12.960992\nLi Ti Co P O\n4 8 2 8 40\ndirect\n0.997425 0.246526 0.748190 Li\n0.502575 0.246526 0.248190 Li\n0.002575 0.753474 0.251810 Li\n0.497425 0.753474 0.751810 Li\n0.216520 0.711669 0.627566 Ti\n0.267308 0.226498 0.617954 Ti\n0.732692 0.773502 0.382046 Ti\n0.783480 0.288331 0.372434 Ti\n0.232692 0.226498 0.117954 Ti\n0.283480 0.711669 0.127566 Ti\n0.716520 0.288331 0.872434 Ti\n0.767308 0.773502 0.882046 Ti\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.629695 0.500000 0.624624 P\n0.865724 0.998905 0.628624 P\n0.134276 0.001095 0.371376 P\n0.370305 0.500000 0.375376 P\n0.634276 0.998905 0.128624 P\n0.870305 0.500000 0.124624 P\n0.129695 0.500000 0.875376 P\n0.365724 0.001095 0.871376 P\n0.752951 0.400363 0.721474 O\n0.740363 0.909088 0.723251 O\n0.166450 0.479155 0.633135 O\n0.346311 0.996032 0.615940 O\n0.978826 0.823468 0.625557 O\n0.508756 0.328637 0.623885 O\n0.506886 0.674180 0.624743 O\n0.995360 0.163787 0.629685 O\n0.754098 0.597505 0.528855 O\n0.741910 0.101349 0.529949 O\n0.258090 0.898651 0.470051 O\n0.245902 0.402495 0.471145 O\n0.004640 0.836213 0.370315 O\n0.493114 0.325820 0.375257 O\n0.491244 0.671363 0.376115 O\n0.021174 0.176532 0.374443 O\n0.653689 0.003968 0.384060 O\n0.833550 0.520845 0.366865 O\n0.259637 0.090912 0.276749 O\n0.247049 0.599637 0.278526 O\n0.759637 0.909088 0.223251 O\n0.747049 0.400363 0.221474 O\n0.153689 0.996032 0.115940 O\n0.333550 0.479155 0.133135 O\n0.991244 0.328637 0.123885 O\n0.521174 0.823468 0.125557 O\n0.504640 0.163787 0.129685 O\n0.993114 0.674180 0.124743 O\n0.758090 0.101349 0.029949 O\n0.745902 0.597505 0.028855 O\n0.254098 0.402495 0.971145 O\n0.241910 0.898651 0.970051 O\n0.006886 0.325820 0.875257 O\n0.495360 0.836213 0.870315 O\n0.478826 0.176532 0.874443 O\n0.008756 0.671363 0.876115 O\n0.666450 0.520845 0.866865 O\n0.846311 0.003968 0.884060 O\n0.252951 0.599637 0.778526 O\n0.240363 0.090912 0.776749 O\n",
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]
}