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{
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{
"id": "mp-1372518",
"created_at": "2022-09-04T14:41:10.688692Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.664319 0.000000 0.000000\n2.832448 5.225999 0.000000\n2.814069 1.206527 9.560526\nLi Mn Co O\n9 2 5 16\ndirect\n0.497379 0.752918 0.255514 Li\n0.998670 0.248873 0.748313 Li\n0.991394 0.243015 0.257715 Li\n0.504370 0.753142 0.742432 Li\n0.495630 0.246858 0.257568 Li\n0.008606 0.756985 0.742285 Li\n0.001330 0.751127 0.251687 Li\n0.502621 0.247082 0.744486 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.744702 0.112410 0.115059 O\n0.266131 0.661618 0.599565 O\n0.239330 0.605868 0.118281 O\n0.742304 0.102145 0.617610 O\n0.741115 0.601066 0.121758 O\n0.248777 0.106929 0.609546 O\n0.246565 0.103901 0.117135 O\n0.795884 0.661571 0.600069 O\n0.204115 0.338429 0.399931 O\n0.753435 0.896099 0.882865 O\n0.751223 0.893071 0.390454 O\n0.258885 0.398934 0.878242 O\n0.257696 0.897855 0.382390 O\n0.760670 0.394132 0.881719 O\n0.733869 0.338382 0.400435 O\n0.255298 0.887590 0.884941 O\n",
"nsites": 32,
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"elements": [
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"Co",
"O"
],
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"density": 4.242183611379432,
"density_atomic": 0.11307098237792072,
"volume": 283.00806561532636,
"volume_molar": 5.325982522971285,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:35:17.514000Z",
"spacegroup": 2
},
{
"id": "mp-1224404",
"created_at": "2022-09-04T14:41:10.690016Z",
"structure_string": "Ge2 Mo2 As2\n1.0\n1.649072 4.654104 0.000000\n-1.649072 4.654104 0.000000\n0.000000 3.821295 6.720411\nGe Mo As\n2 2 2\ndirect\n0.396063 0.396063 0.896808 Ge\n0.603937 0.603937 0.103192 Ge\n0.154451 0.154451 0.798654 Mo\n0.845549 0.845549 0.201346 Mo\n0.854454 0.854454 0.536314 As\n0.145546 0.145546 0.463686 As\n",
"nsites": 6,
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"elements": [
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"Mo",
"As"
],
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"density": 7.839337843688874,
"density_atomic": 0.058163391094190636,
"volume": 103.15767164062895,
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"formula_full": "Ge2 Mo2 As2",
"formula_reduced": "GeMoAs",
"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:22.706000Z",
"spacegroup": 12
},
{
"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",
"nsites": 2,
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],
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"volume": 43.930478564408304,
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"formula_full": "Sc1 Hg1",
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"spacegroup": 221
},
{
"id": "mp-766084",
"created_at": "2022-09-04T14:41:10.809518Z",
"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",
"nsites": 43,
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"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 5.268450187795859,
"density_atomic": 0.0881628958358499,
"volume": 487.7335254511321,
"volume_molar": 6.830697543343627,
"formula_full": "Li7 Nb12 O24",
"formula_reduced": "Li7Nb12O24",
"formula_anonymous": "A7B12C24",
"energy": -370.27161626,
"energy_per_atom": -8.610967819999999,
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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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"H",
"C",
"N",
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],
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"volume": 1338.723964465692,
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"formula_full": "Sr4 Re8 H32 C6 N12 O42",
"formula_reduced": "Sr2Re4H16C3(N2O7)3",
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"energy": -738.68916887,
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"spacegroup": 1
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{
"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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"updated_at": "2021-11-28T01:35:14.941000Z",
"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",
"nsites": 46,
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"volume": 1280.7849133759964,
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"formula_full": "K8 Cu16 Te22",
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"energy": -169.24718729,
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"spacegroup": 12
},
{
"id": "mp-13861",
"created_at": "2022-09-04T14:41:11.014852Z",
"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",
"nsites": 16,
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"elements": [
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],
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"volume": 177.3515306291384,
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"formula_full": "Hf2 B8 Ir6",
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},
{
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{
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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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"created_at": "2022-09-04T14:41:10.591138Z",
"structure_string": "Na4 Al3 Si7 H8 O24\n1.0\n6.644362 0.000000 0.000000\n-3.302455 -9.332449 0.000000\n-3.312742 0.087166 -9.402646\nNa Al Si H O\n4 3 7 8 24\ndirect\n0.557267 0.934714 0.445645 Na\n0.189621 0.057944 0.562764 Na\n0.374661 0.561983 0.939325 Na\n0.875692 0.442860 0.058327 Na\n0.317850 0.576044 0.313380 Al\n0.422643 0.419694 0.686135 Al\n0.489209 0.923572 0.812818 Al\n0.321924 0.812014 0.078060 Si\n0.429680 0.190315 0.921948 Si\n0.261369 0.688628 0.579503 Si\n0.992539 0.310370 0.416317 Si\n0.752524 0.497213 0.499820 Si\n0.001464 0.001213 0.000109 Si\n0.745541 0.077447 0.181712 Si\n0.710387 0.606055 0.208020 H\n0.894563 0.392931 0.791947 H\n0.855411 0.893611 0.706406 H\n0.260488 0.109479 0.294804 H\n0.854076 0.705010 0.113811 H\n0.036566 0.296355 0.888691 H\n0.899839 0.795718 0.609160 H\n0.496749 0.206215 0.392623 H\n0.266055 0.650800 0.141475 O\n0.476214 0.354460 0.864306 O\n0.360228 0.854365 0.638096 O\n0.860179 0.144895 0.344964 O\n0.577085 0.544030 0.361327 O\n0.665472 0.449405 0.637143 O\n0.782202 0.952515 0.860191 O\n0.944357 0.048020 0.135893 O\n0.547494 0.926090 0.193228 O\n0.421599 0.083310 0.806119 O\n0.367227 0.580722 0.694825 O\n0.089475 0.416086 0.300651 O\n0.103618 0.867560 0.057855 O\n0.193869 0.142933 0.964485 O\n0.984746 0.635833 0.547263 O\n0.798026 0.357207 0.450874 O\n0.737741 0.612548 0.115595 O\n0.009003 0.388700 0.884455 O\n0.875415 0.887794 0.613445 O\n0.377372 0.113125 0.387302 O\n0.319046 0.695429 0.431948 O\n0.186361 0.297788 0.563835 O\n0.369190 0.804714 0.930267 O\n0.640364 0.192284 0.073134 O\n",
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}