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{
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{
"id": "mp-11471",
"created_at": "2022-09-04T14:41:10.753821Z",
"structure_string": "Sc1 Hg1\n1.0\n3.528488 0.000000 0.000000\n0.000000 3.528488 0.000000\n0.000000 0.000000 3.528488\nSc Hg\n1 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-766084",
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"structure_string": "Li7 Nb12 O24\n1.0\n5.146907 0.000000 0.000000\n0.000461 8.925515 0.000000\n-2.552982 -1.487618 10.617029\nLi Nb O\n7 12 24\ndirect\n0.746758 0.583310 0.999841 Li\n0.253242 0.416690 0.000159 Li\n0.000270 0.333598 0.500529 Li\n0.000000 0.000000 0.500000 Li\n0.253219 0.083362 0.000132 Li\n0.746781 0.916638 0.999868 Li\n0.999730 0.666402 0.499471 Li\n0.039798 0.454245 0.247445 Nb\n0.960202 0.545755 0.752555 Nb\n0.547963 0.292153 0.252977 Nb\n0.462051 0.371915 0.746535 Nb\n0.039851 0.128247 0.247440 Nb\n0.951393 0.208606 0.752395 Nb\n0.538081 0.956413 0.253482 Nb\n0.461919 0.043587 0.746518 Nb\n0.048607 0.791394 0.247605 Nb\n0.960149 0.871753 0.752560 Nb\n0.537949 0.628085 0.253465 Nb\n0.452037 0.707847 0.747023 Nb\n0.358000 0.555369 0.868190 O\n0.777475 0.480038 0.370606 O\n0.222525 0.519962 0.629394 O\n0.642000 0.444631 0.131810 O\n0.855738 0.400237 0.871234 O\n0.747486 0.357052 0.635244 O\n0.161275 0.271460 0.128614 O\n0.258027 0.310865 0.365216 O\n0.343166 0.228097 0.868014 O\n0.219556 0.188408 0.629777 O\n0.777479 0.143567 0.370596 O\n0.641958 0.099305 0.131779 O\n0.855621 0.056882 0.871280 O\n0.252533 0.978723 0.364767 O\n0.144379 0.943118 0.128720 O\n0.747467 0.021277 0.635233 O\n0.358042 0.900695 0.868221 O\n0.656834 0.771903 0.131986 O\n0.780444 0.811592 0.370223 O\n0.222521 0.856433 0.629404 O\n0.838725 0.728540 0.871386 O\n0.741973 0.689135 0.634784 O\n0.252514 0.642948 0.364756 O\n0.144262 0.599763 0.128766 O\n",
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"volume": 487.7335254511321,
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"formula_full": "Li7 Nb12 O24",
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"spacegroup": 2
},
{
"id": "mp-736225",
"created_at": "2022-09-04T14:41:10.929111Z",
"structure_string": "Sr4 Re8 H32 C6 N12 O42\n1.0\n9.844026 17.389125 0.023732\n-0.009823 17.399954 3.918063\n9.860987 -0.004209 3.912294\nSr Re H C N O\n4 8 32 6 12 42\ndirect\n0.255627 0.735875 0.541729 Sr\n0.466479 0.541733 0.734147 Sr\n0.707362 0.785339 0.995375 Sr\n0.512956 0.995193 0.785083 Sr\n0.674848 0.276717 0.959519 Re\n0.087591 0.958436 0.277602 Re\n0.288112 0.164143 0.575830 Re\n0.972054 0.574367 0.165749 Re\n0.067150 0.747590 0.455181 Re\n0.732512 0.453596 0.744597 Re\n0.796351 0.518943 0.183059 Re\n0.502827 0.183940 0.518151 Re\n0.921125 0.014345 0.096544 H\n0.966854 0.099925 0.014908 H\n0.153421 0.282411 0.332199 H\n0.233827 0.331196 0.284810 H\n0.703348 0.180745 0.318358 H\n0.797824 0.319504 0.183335 H\n0.930207 0.453132 0.545402 H\n0.069672 0.546897 0.456069 H\n0.033608 0.726740 0.120671 H\n0.121956 0.117845 0.719635 H\n0.128246 0.133670 0.212749 H\n0.523061 0.216745 0.133432 H\n0.135932 0.716508 0.086662 H\n0.059766 0.087227 0.715187 H\n0.164462 0.190861 0.113449 H\n0.533932 0.113123 0.188248 H\n0.958471 0.778313 0.971067 H\n0.296832 0.967597 0.770948 H\n0.279708 0.957237 0.291564 H\n0.476428 0.288839 0.954550 H\n0.024167 0.784809 0.800510 H\n0.389787 0.801982 0.783085 H\n0.455072 0.854262 0.218652 H\n0.473190 0.220293 0.853396 H\n0.470759 0.659066 0.215721 H\n0.651288 0.217970 0.658085 H\n0.032596 0.599714 0.780775 H\n0.593278 0.776685 0.594774 H\n0.497363 0.660717 0.331251 H\n0.503481 0.337944 0.665315 H\n0.914270 0.745026 0.757786 H\n0.581534 0.758505 0.745602 H\n0.725067 0.275374 0.273822 C\n0.973745 0.526142 0.527510 C\n0.102101 0.739492 0.919860 C\n0.235806 0.922713 0.739936 C\n0.329066 0.012871 0.148582 C\n0.508968 0.150684 0.013039 C\n0.789262 0.145690 0.225310 N\n0.837713 0.228677 0.146018 N\n0.022875 0.411720 0.463138 N\n0.102985 0.462714 0.413505 N\n0.084714 0.732047 0.056724 N\n0.125786 0.057398 0.729906 N\n0.196377 0.121358 0.159635 N\n0.515433 0.167876 0.126467 N\n0.029284 0.761242 0.889828 N\n0.318058 0.891659 0.760470 N\n0.354776 0.937084 0.226879 N\n0.486601 0.224035 0.933053 N\n0.517450 0.448291 0.191404 O\n0.841613 0.189648 0.443919 O\n0.056417 0.409915 0.731985 O\n0.802116 0.731063 0.411318 O\n0.606509 0.377913 0.859525 O\n0.146024 0.867512 0.387132 O\n0.384262 0.101082 0.647692 O\n0.865752 0.648863 0.103237 O\n0.904488 0.097153 0.822603 O\n0.180946 0.814927 0.096579 O\n0.426816 0.075490 0.345336 O\n0.150990 0.344390 0.077001 O\n0.681518 0.172817 0.957499 O\n0.186779 0.956810 0.175827 O\n0.288256 0.066428 0.572918 O\n0.076267 0.567375 0.065428 O\n0.128332 0.728958 0.553687 O\n0.592561 0.550107 0.725067 O\n0.697800 0.659428 0.121293 O\n0.525872 0.118985 0.655911 O\n0.890647 0.963139 0.506495 O\n0.642724 0.503528 0.959133 O\n0.748831 0.607662 0.355270 O\n0.286850 0.358621 0.611760 O\n0.262162 0.568529 0.211457 O\n0.961827 0.209855 0.564743 O\n0.039958 0.291194 0.986442 O\n0.681174 0.990414 0.289330 O\n0.988893 0.726156 0.546089 O\n0.738821 0.546802 0.726489 O\n0.704869 0.510666 0.264725 O\n0.519370 0.267025 0.510553 O\n0.560498 0.439457 0.437820 O\n0.809427 0.690110 0.691607 O\n0.179537 0.731584 0.827428 O\n0.255675 0.832865 0.736165 O\n0.423249 0.988099 0.069922 O\n0.518057 0.072205 0.988336 O\n0.403453 0.725192 0.345773 O\n0.521540 0.349536 0.727035 O\n0.901165 0.728511 0.850207 O\n0.522383 0.848216 0.725516 O\n",
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"elements": [
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],
"chemical_system": "C-H-N-O-Re-Sr",
"density": 3.453876150415731,
"density_atomic": 0.07768591790429942,
"volume": 1338.723964465692,
"volume_molar": 7.751907839228496,
"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
"formula_anonymous": "A2B3C4D6E16F21",
"energy": -738.68916887,
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"updated_at": "2021-11-28T01:35:13.369000Z",
"spacegroup": 1
},
{
"id": "mp-976148",
"created_at": "2022-09-04T14:41:10.964020Z",
"structure_string": "K2 Rb1 Sb1\n1.0\n0.000000 4.326563 4.326563\n4.326563 0.000000 4.326563\n4.326563 4.326563 0.000000\nK Rb Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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],
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"volume": 161.9791410039323,
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"formula_full": "K2 Rb1 Sb1",
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"formula_anonymous": "ABC2",
"energy": -9.02002207,
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"spacegroup": 225
},
{
"id": "mp-28743",
"created_at": "2022-09-04T14:41:10.974656Z",
"structure_string": "K8 Cu16 Te22\n1.0\n3.422344 12.186971 0.000000\n-3.422344 12.186971 0.000000\n0.000000 10.513561 15.354185\nK Cu Te\n8 16 22\ndirect\n0.249956 0.249956 0.087993 K\n0.750044 0.750044 0.912007 K\n0.145876 0.145876 0.472814 K\n0.854124 0.854124 0.527186 K\n0.625559 0.625559 0.332016 K\n0.374441 0.374441 0.667984 K\n0.436245 0.436245 0.222502 K\n0.563755 0.563755 0.777498 K\n0.935887 0.320228 0.882180 Cu\n0.679772 0.064113 0.117820 Cu\n0.064113 0.679772 0.117820 Cu\n0.320228 0.935887 0.882180 Cu\n0.728649 0.113887 0.942424 Cu\n0.886113 0.271351 0.057576 Cu\n0.271351 0.886113 0.057576 Cu\n0.113887 0.728649 0.942424 Cu\n0.393902 0.014244 0.612289 Cu\n0.985756 0.606098 0.387711 Cu\n0.606098 0.985756 0.387711 Cu\n0.014244 0.393902 0.612289 Cu\n0.803733 0.210635 0.663538 Cu\n0.789365 0.196267 0.336462 Cu\n0.210635 0.803733 0.663538 Cu\n0.196267 0.789365 0.336462 Cu\n0.187494 0.187494 0.943235 Te\n0.812506 0.812506 0.056765 Te\n0.042580 0.042580 0.405397 Te\n0.957420 0.957420 0.594603 Te\n0.516861 0.937239 0.726349 Te\n0.062761 0.483139 0.273651 Te\n0.483139 0.062761 0.273651 Te\n0.937239 0.516861 0.726349 Te\n0.301227 0.301227 0.468154 Te\n0.698773 0.698773 0.531846 Te\n0.432086 0.432086 0.438076 Te\n0.567914 0.567914 0.561924 Te\n0.615371 0.197445 0.819145 Te\n0.802555 0.384629 0.180855 Te\n0.384629 0.802555 0.180855 Te\n0.197445 0.615371 0.819145 Te\n0.567111 0.567111 0.980963 Te\n0.432889 0.432889 0.019037 Te\n0.909706 0.909706 0.311389 Te\n0.090294 0.090294 0.688611 Te\n0.963907 0.963907 0.124912 Te\n0.036093 0.036093 0.875088 Te\n",
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{
"id": "mp-13861",
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"structure_string": "Hf2 B8 Ir6\n1.0\n3.810615 -6.600178 0.000000\n3.810615 6.600178 0.000000\n0.000000 0.000000 3.525772\nHf B Ir\n2 8 6\ndirect\n0.333333 0.666667 0.250000 Hf\n0.666667 0.333333 0.750000 Hf\n0.050735 0.602080 0.750000 B\n0.551344 0.949265 0.750000 B\n0.397920 0.448656 0.750000 B\n0.949265 0.397920 0.250000 B\n0.448656 0.050735 0.250000 B\n0.602080 0.551344 0.250000 B\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.256524 0.924567 0.750000 Ir\n0.668044 0.743476 0.750000 Ir\n0.075433 0.331956 0.750000 Ir\n0.743476 0.075433 0.250000 Ir\n0.331956 0.256524 0.250000 Ir\n0.924567 0.668044 0.250000 Ir\n",
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},
{
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"structure_string": "Ca6 Ir4 N8\n1.0\n7.068688 -0.241270 -0.012318\n-5.603547 7.160658 0.000000\n-0.097207 -0.076069 5.339749\nCa Ir N\n6 4 8\ndirect\n0.238717 0.960025 0.053285 Ca\n0.761283 0.721308 0.446715 Ca\n0.761283 0.039975 0.946715 Ca\n0.238717 0.278692 0.553285 Ca\n0.000000 0.591268 0.750000 Ca\n0.000000 0.408732 0.250000 Ca\n0.527438 0.150304 0.584633 Ir\n0.472562 0.622867 0.915367 Ir\n0.472562 0.849696 0.415367 Ir\n0.527438 0.377133 0.084633 Ir\n0.200935 0.916342 0.529414 N\n0.799065 0.715406 0.970586 N\n0.799065 0.083658 0.470586 N\n0.200935 0.284594 0.029414 N\n0.680649 0.268290 0.933940 N\n0.319351 0.587641 0.566060 N\n0.319351 0.731710 0.066060 N\n0.680649 0.412359 0.433940 N\n",
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"formula_full": "Ca6 Ir4 N8",
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},
{
"id": "mp-20930",
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"structure_string": "In1 Cu1 O2\n1.0\n5.913022 -1.682484 0.000000\n5.913022 1.682484 0.000000\n5.434290 0.000000 2.874556\nIn Cu O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Cu\n0.894134 0.894134 0.894134 O\n0.105866 0.105866 0.105866 O\n",
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{
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"structure_string": "K6 Mn4 O16\n1.0\n0.000000 -5.874992 0.000000\n-7.401539 0.000000 2.955467\n-0.045665 0.000000 -9.936733\nK Mn O\n6 4 16\ndirect\n0.750000 0.147531 0.541588 K\n0.250000 0.852469 0.458412 K\n0.750000 0.332010 0.953685 K\n0.250000 0.667990 0.046315 K\n0.750000 0.795535 0.787145 K\n0.250000 0.204465 0.212855 K\n0.250000 0.075097 0.835486 Mn\n0.750000 0.924903 0.164514 Mn\n0.250000 0.447301 0.650446 Mn\n0.750000 0.552699 0.349554 Mn\n0.250000 0.597212 0.576764 O\n0.750000 0.402788 0.423236 O\n0.250000 0.246623 0.524482 O\n0.750000 0.753377 0.475518 O\n0.024189 0.471636 0.750718 O\n0.524189 0.528364 0.249282 O\n0.975811 0.528364 0.249282 O\n0.475811 0.471636 0.750718 O\n0.250000 0.279855 0.964700 O\n0.750000 0.720145 0.035300 O\n0.250000 0.925665 0.914642 O\n0.750000 0.074335 0.085358 O\n0.020429 0.050165 0.732291 O\n0.520429 0.949835 0.267709 O\n0.979571 0.949835 0.267709 O\n0.479571 0.050165 0.732291 O\n",
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],
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"density": 2.7248434960684733,
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"formula_full": "K6 Mn4 O16",
"formula_reduced": "K3Mn2O8",
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{
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"created_at": "2022-09-04T14:41:10.713607Z",
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"elements": [
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"volume": 259.5251165289693,
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"formula_full": "K4 H12 O8",
"formula_reduced": "KH3O2",
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{
"id": "mp-1032501",
"created_at": "2022-09-04T14:41:10.714893Z",
"structure_string": "Rb1 Mg6 Mn1 O8\n1.0\n9.072352 0.000000 0.000000\n0.000000 4.461559 0.000000\n0.000000 0.000000 4.461559\nRb Mg Mn O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 -0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.269063 -0.000000 0.500000 Mg\n0.730937 0.000000 0.500000 Mg\n0.269063 0.500000 0.000000 Mg\n0.730937 0.500000 -0.000000 Mg\n0.000000 -0.000000 -0.000000 Mn\n0.257520 -0.000000 -0.000000 O\n0.742480 0.000000 0.000000 O\n0.281395 0.500000 0.500000 O\n0.718605 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"density_atomic": 0.08859858982062979,
"volume": 180.58978176054976,
"volume_molar": 6.797106784873196,
"formula_full": "Rb1 Mg6 Mn1 O8",
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"updated_at": "2021-11-28T01:35:17.701000Z",
"spacegroup": 123
},
{
"id": "mp-1111093",
"created_at": "2022-09-04T14:41:10.719212Z",
"structure_string": "Na2 Ag1 As1 F6\n1.0\n0.000000 4.418910 4.418910\n4.418910 0.000000 4.418910\n4.418910 4.418910 0.000000\nNa Ag As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 As\n0.768413 0.231587 0.231587 F\n0.231587 0.231587 0.768413 F\n0.231587 0.768413 0.768413 F\n0.231587 0.768413 0.231587 F\n0.768413 0.231587 0.768413 F\n0.768413 0.768413 0.231587 F\n",
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"volume": 172.57403944982198,
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"formula_full": "Na2 Ag1 As1 F6",
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]
}