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{
"id": "mp-1211680",
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"structure_string": "K8 Al4 O2\n1.0\n0.000000 6.448615 6.448615\n6.448615 0.000000 6.448615\n6.448615 6.448615 0.000000\nK Al O\n8 4 2\ndirect\n0.378138 0.378138 0.378138 K\n0.378138 0.378138 0.865585 K\n0.378138 0.865585 0.378138 K\n0.871862 0.871862 0.384415 K\n0.871862 0.871862 0.871862 K\n0.865585 0.378138 0.378138 K\n0.871862 0.384415 0.871862 K\n0.384415 0.871862 0.871862 K\n0.125000 0.125000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n",
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{
"id": "mp-768589",
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"structure_string": "Li6 Cu2 As2 C2 O14\n1.0\n6.440728 0.000000 0.000000\n0.000000 5.157938 0.000000\n0.000000 0.703967 8.555322\nLi Cu As C O\n6 2 2 2 14\ndirect\n0.750000 0.236921 0.921704 Li\n0.986472 0.778704 0.729844 Li\n0.513528 0.778704 0.729844 Li\n0.486472 0.221296 0.270156 Li\n0.013528 0.221296 0.270156 Li\n0.250000 0.763079 0.078296 Li\n0.250000 0.223286 0.673728 Cu\n0.750000 0.776714 0.326272 Cu\n0.750000 0.307012 0.579893 As\n0.250000 0.692988 0.420107 As\n0.250000 0.309144 0.977019 C\n0.750000 0.690856 0.022981 C\n0.750000 0.694399 0.871529 O\n0.250000 0.088059 0.912009 O\n0.250000 0.527112 0.893784 O\n0.950485 0.195463 0.702295 O\n0.549515 0.195463 0.702295 O\n0.750000 0.645496 0.555320 O\n0.250000 0.801158 0.601745 O\n0.750000 0.198842 0.398255 O\n0.250000 0.354504 0.444680 O\n0.450485 0.804537 0.297705 O\n0.049515 0.804537 0.297705 O\n0.750000 0.472888 0.106216 O\n0.750000 0.911941 0.087991 O\n0.250000 0.305601 0.128471 O\n",
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"formula_full": "Li6 Cu2 As2 C2 O14",
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"spacegroup": 11
},
{
"id": "mp-1272087",
"created_at": "2022-09-04T14:47:21.338523Z",
"structure_string": "V6 O9\n1.0\n-0.010501 3.111477 -0.021527\n-6.705507 1.579947 -0.122092\n-1.321939 -0.047795 7.498413\nV O\n6 9\ndirect\n0.961670 0.066058 0.181557 V\n0.645470 0.697288 0.495885 V\n0.312189 0.368104 0.869999 V\n0.018610 0.933468 0.816131 V\n0.363324 0.292946 0.508863 V\n0.688695 0.630979 0.133315 V\n0.479971 0.996887 0.998703 O\n0.553629 0.896874 0.659931 O\n0.459113 0.119541 0.325633 O\n0.171431 0.651100 0.963179 O\n0.825690 0.350180 0.037771 O\n0.136432 0.769803 0.292434 O\n0.884107 0.230038 0.713027 O\n0.214203 0.550005 0.630716 O\n0.785466 0.446728 0.372855 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.762620363472198,
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"formula_full": "V6 O9",
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"energy": -135.76518586,
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},
{
"id": "mp-1048742",
"created_at": "2022-09-04T14:47:21.031412Z",
"structure_string": "Sr4 Y4 Ni4 O14\n1.0\n-2.754547 2.765756 12.008605\n2.754547 -2.765756 12.008605\n2.754547 2.765756 -12.008605\nSr Y Ni O\n4 4 4 14\ndirect\n0.852279 0.835501 0.965103 Sr\n0.147721 0.112823 0.983222 Sr\n0.629602 0.612823 0.965103 Sr\n0.370398 0.335501 0.983222 Sr\n0.500000 0.471942 0.971942 Y\n0.000000 0.971942 0.971942 Y\n0.204332 0.767645 0.471977 Y\n0.795668 0.267645 0.563313 Y\n0.922883 0.392764 0.469905 Ni\n0.077117 0.547022 0.469881 Ni\n0.577141 0.047022 0.469905 Ni\n0.422859 0.892764 0.469881 Ni\n0.819560 0.668622 0.988182 O\n0.180440 0.168622 0.849062 O\n0.702170 0.671178 0.492400 O\n0.297830 0.790230 0.969008 O\n0.321222 0.290230 0.492400 O\n0.678778 0.171178 0.969008 O\n0.177387 0.146436 0.447672 O\n0.822613 0.270285 0.969049 O\n0.801236 0.770285 0.447672 O\n0.198764 0.646436 0.969049 O\n0.361435 0.789840 0.477150 O\n0.638565 0.115715 0.428405 O\n0.187310 0.615715 0.477150 O\n0.812690 0.289840 0.428405 O\n",
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"elements": [
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"Ni",
"O"
],
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"volume": 365.94566033793694,
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"formula_full": "Sr4 Y4 Ni4 O14",
"formula_reduced": "Sr2Y2Ni2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -196.30270225,
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"updated_at": "2021-11-28T01:38:07.405000Z",
"spacegroup": 46
},
{
"id": "mp-1210866",
"created_at": "2022-09-04T14:47:21.032585Z",
"structure_string": "Li2 V2 Cd2 F12\n1.0\n2.617218 -4.533155 0.000000\n2.617218 4.533155 0.000000\n0.000000 0.000000 9.683692\nLi V Cd F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 V\n0.333333 0.666667 0.250000 V\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.652996 0.012743 0.636815 F\n0.347004 0.987257 0.363185 F\n0.987257 0.640253 0.636815 F\n0.652996 0.640253 0.863185 F\n0.012743 0.359747 0.363185 F\n0.347004 0.359747 0.136815 F\n0.359747 0.347004 0.636815 F\n0.987257 0.347004 0.863185 F\n0.640253 0.652996 0.363185 F\n0.012743 0.652996 0.136815 F\n0.359747 0.012743 0.863185 F\n0.640253 0.987257 0.136815 F\n",
"nsites": 18,
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"elements": [
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"density_atomic": 0.07833594271322117,
"volume": 229.77957980152124,
"volume_molar": 7.68758318521341,
"formula_full": "Li2 V2 Cd2 F12",
"formula_reduced": "LiVCdF6",
"formula_anonymous": "ABCD6",
"energy": -100.49726279,
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},
{
"id": "mp-1216537",
"created_at": "2022-09-04T14:47:21.034854Z",
"structure_string": "V2 C1 N1\n1.0\n2.924854 0.000000 0.000000\n0.000000 2.924854 0.000000\n0.000000 0.000000 4.154902\nV C N\n2 1 1\ndirect\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 C\n0.500000 0.500000 0.000000 N\n",
"nsites": 4,
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"elements": [
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"volume": 35.544234810517686,
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"formula_full": "V2 C1 N1",
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},
{
"id": "mp-865080",
"created_at": "2022-09-04T14:47:21.040057Z",
"structure_string": "Na1 Ce1 Au2\n1.0\n0.000000 3.608377 3.608377\n3.608377 0.000000 3.608377\n3.608377 3.608377 0.000000\nNa Ce Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"volume": 93.96491245688375,
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"formula_full": "Na1 Ce1 Au2",
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{
"id": "mp-1187825",
"created_at": "2022-09-04T14:47:21.044101Z",
"structure_string": "Yb5 Mg1\n1.0\n1.896789 -9.622494 0.000000\n1.896789 9.622494 0.000000\n0.000000 0.000000 6.087787\nYb Mg\n5 1\ndirect\n0.998383 0.001617 0.000000 Yb\n0.327586 0.672414 0.000000 Yb\n0.667544 0.332456 0.000000 Yb\n0.438042 0.561958 0.500000 Yb\n0.121123 0.878877 0.500000 Yb\n0.780654 0.219346 0.500000 Mg\n",
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{
"id": "mp-1209837",
"created_at": "2022-09-04T14:47:21.053916Z",
"structure_string": "Sr2 Ca49 Mo12 N56 O3\n1.0\n10.633694 0.000000 0.000000\n-4.271962 11.687607 0.000000\n-1.496639 -4.245445 15.367654\nSr Ca Mo N O\n2 49 12 56 3\ndirect\n0.568537 0.139977 0.659413 Sr\n0.431463 0.860023 0.340587 Sr\n0.511961 0.449923 0.199961 Ca\n0.488039 0.550077 0.800039 Ca\n0.590296 0.198049 0.255211 Ca\n0.409704 0.801951 0.744789 Ca\n0.181062 0.521177 0.670932 Ca\n0.818938 0.478823 0.329068 Ca\n0.254696 0.272572 0.706441 Ca\n0.745304 0.727428 0.293559 Ca\n0.137181 0.594432 0.254813 Ca\n0.862819 0.405568 0.745187 Ca\n0.438246 0.675075 0.153785 Ca\n0.561754 0.324925 0.846215 Ca\n0.213634 0.364185 0.284318 Ca\n0.786366 0.635815 0.715682 Ca\n0.062852 0.824463 0.218012 Ca\n0.937148 0.175537 0.781988 Ca\n0.235967 0.306617 0.494796 Ca\n0.764033 0.693383 0.505204 Ca\n0.898681 0.307279 0.169139 Ca\n0.101319 0.692721 0.830861 Ca\n0.657612 0.012078 0.065283 Ca\n0.342388 0.987922 0.934717 Ca\n0.531214 0.382028 0.414951 Ca\n0.468786 0.617972 0.585049 Ca\n0.981373 0.070336 0.179950 Ca\n0.018627 0.929664 0.820050 Ca\n0.141905 0.641529 0.052347 Ca\n0.858095 0.358471 0.947653 Ca\n0.357725 0.923485 0.145070 Ca\n0.642275 0.076515 0.854930 Ca\n0.040824 0.893428 0.021446 Ca\n0.959176 0.106572 0.978554 Ca\n0.150082 0.543065 0.459222 Ca\n0.849918 0.456935 0.540778 Ca\n0.281803 0.170520 0.097046 Ca\n0.718197 0.829480 0.902954 Ca\n0.806162 0.543956 0.124924 Ca\n0.193838 0.456044 0.875076 Ca\n0.095696 0.730717 0.627325 Ca\n0.904304 0.269283 0.372675 Ca\n0.307382 0.036247 0.474374 Ca\n0.692618 0.963754 0.525626 Ca\n0.262008 0.219616 0.904029 Ca\n0.737992 0.780384 0.095971 Ca\n0.619963 0.162670 0.454170 Ca\n0.380037 0.837330 0.545830 Ca\n0.967244 0.024113 0.401967 Ca\n0.032756 0.975887 0.598033 Ca\n0.500000 0.500000 0.000000 Ca\n0.271605 0.014070 0.737444 Mo\n0.728395 0.985930 0.262556 Mo\n0.471358 0.602330 0.384002 Mo\n0.528642 0.397670 0.615998 Mo\n0.279804 0.120399 0.283664 Mo\n0.720196 0.879601 0.716336 Mo\n0.590555 0.243434 0.069429 Mo\n0.409445 0.756566 0.930571 Mo\n0.021898 0.741782 0.406884 Mo\n0.978102 0.258218 0.593116 Mo\n0.126780 0.381788 0.055416 Mo\n0.873220 0.618212 0.944584 Mo\n0.729648 0.023057 0.383034 N\n0.270352 0.976943 0.616966 N\n0.718486 0.324652 0.395058 N\n0.281514 0.675348 0.604942 N\n0.209829 0.797041 0.411390 N\n0.790171 0.202959 0.588610 N\n0.794021 0.127214 0.225125 N\n0.205979 0.872786 0.774876 N\n0.053076 0.293031 0.936153 N\n0.946924 0.706969 0.063847 N\n0.716930 0.199795 0.005725 N\n0.283070 0.800205 0.994275 N\n0.028523 0.422243 0.311348 N\n0.971477 0.577757 0.688652 N\n0.401271 0.059270 0.328317 N\n0.598729 0.940730 0.671683 N\n0.356119 0.483229 0.430583 N\n0.643881 0.516771 0.569417 N\n0.452729 0.249583 0.531423 N\n0.547271 0.750417 0.468577 N\n0.630499 0.614048 0.152842 N\n0.369501 0.385952 0.847158 N\n0.157750 0.153317 0.355952 N\n0.842250 0.846683 0.644048 N\n0.486056 0.102910 0.097121 N\n0.513944 0.897090 0.902879 N\n0.058068 0.146696 0.552867 N\n0.941932 0.853304 0.447133 N\n0.285982 0.502300 0.049142 N\n0.714018 0.497700 0.950858 N\n0.690072 0.356865 0.177097 N\n0.309928 0.643135 0.822903 N\n0.152211 0.044157 0.957914 N\n0.847789 0.955843 0.042086 N\n0.378913 0.441223 0.641554 N\n0.621087 0.558777 0.358446 N\n0.142119 0.087560 0.753471 N\n0.857881 0.912440 0.246529 N\n0.440644 0.112979 0.807544 N\n0.559356 0.887021 0.192456 N\n0.462041 0.297282 0.023391 N\n0.537959 0.702718 0.976609 N\n0.374896 0.599583 0.278810 N\n0.625104 0.400417 0.721190 N\n0.039317 0.372362 0.528017 N\n0.960683 0.627638 0.471983 N\n0.178055 0.010215 0.173938 N\n0.821945 0.989785 0.826062 N\n0.059667 0.333990 0.713630 N\n0.940333 0.666010 0.286370 N\n0.113658 0.268947 0.123212 N\n0.886342 0.731053 0.876788 N\n0.383153 0.262622 0.258418 N\n0.616847 0.737378 0.741582 N\n0.009607 0.458510 0.094355 N\n0.990393 0.541490 0.905645 N\n0.237516 0.756864 0.192968 O\n0.762484 0.243136 0.807032 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 122,
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"elements": [
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"N",
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],
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"volume": 1909.9294813372,
"volume_molar": 9.427757523185583,
"formula_full": "Sr2 Ca49 Mo12 N56 O3",
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"energy": -847.1442183300001,
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}