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{
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"results": [
{
"id": "mp-18794",
"created_at": "2022-09-04T14:41:34.309448Z",
"structure_string": "Sm4 Ti2 Mn2 O12\n1.0\n5.782720 0.000000 0.000000\n0.000000 5.469038 0.000000\n0.000000 5.428397 7.894078\nSm Ti Mn O\n4 2 2 12\ndirect\n0.935206 0.729821 0.252072 Sm\n0.435206 0.270179 0.247928 Sm\n0.064794 0.270179 0.747928 Sm\n0.564794 0.729821 0.752072 Sm\n0.000000 0.000000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.543600 0.875730 0.237387 O\n0.043600 0.124270 0.262613 O\n0.456400 0.124270 0.762613 O\n0.956400 0.875730 0.737387 O\n0.815834 0.653178 0.554055 O\n0.315834 0.346822 0.945945 O\n0.184166 0.346822 0.445945 O\n0.684166 0.653178 0.054055 O\n0.210855 0.756167 0.063216 O\n0.710855 0.243833 0.436784 O\n0.789145 0.243833 0.936784 O\n0.289145 0.756167 0.563216 O\n",
"nsites": 20,
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"volume": 249.6574431734069,
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"formula_full": "Sm4 Ti2 Mn2 O12",
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"spacegroup": 14
},
{
"id": "mp-1174763",
"created_at": "2022-09-04T14:48:13.614796Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.918150 0.000000 0.000000\n-0.201918 -5.952368 0.000000\n-0.099837 0.000347 -8.251572\nLi Mn O\n5 3 8\ndirect\n0.999616 0.743144 0.267489 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000384 0.256856 0.732511 Li\n0.500000 0.500000 0.500000 Li\n0.995700 0.256753 0.263015 Mn\n0.004300 0.743247 0.736985 Mn\n0.500000 0.000000 0.000000 Mn\n0.481363 0.028246 0.246845 O\n0.003048 0.249021 0.481377 O\n0.037174 0.763246 0.990227 O\n0.490849 0.528219 0.750989 O\n0.509151 0.471781 0.249011 O\n0.996952 0.750979 0.518623 O\n0.962826 0.236754 0.009773 O\n0.518637 0.971754 0.753155 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"density": 3.794419400888246,
"density_atomic": 0.11163127985843081,
"volume": 143.32900259041168,
"volume_molar": 5.394671428686648,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.34955613,
"energy_per_atom": -6.896847258125,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:34.381000Z",
"spacegroup": 2
},
{
"id": "mp-771282",
"created_at": "2022-09-04T14:42:22.286538Z",
"structure_string": "Li24 Ti7 Cr5 O36\n1.0\n5.058060 0.000000 0.000000\n-0.789212 9.767079 0.000000\n-2.471049 -1.877624 13.086932\nLi Ti Cr O\n24 7 5 36\ndirect\n0.157789 0.000284 0.835355 Li\n0.052656 0.000107 0.612421 Li\n0.000502 0.749386 0.251494 Li\n0.332039 0.750469 0.915916 Li\n0.044129 0.498580 0.111882 Li\n0.383744 0.499659 0.778541 Li\n0.165542 0.499833 0.333819 Li\n0.495221 0.500525 0.999805 Li\n0.287508 0.499241 0.552827 Li\n0.330244 0.249547 0.416318 Li\n0.490818 0.001072 0.501721 Li\n0.289779 0.002016 0.053962 Li\n0.621086 0.000078 0.718691 Li\n0.379011 0.001969 0.279627 Li\n0.714741 0.998786 0.944509 Li\n0.665042 0.750152 0.584057 Li\n0.719481 0.500971 0.447358 Li\n0.822848 0.499620 0.668853 Li\n0.620130 0.500623 0.221145 Li\n0.957670 0.500468 0.886795 Li\n0.666717 0.249732 0.083072 Li\n0.835544 0.999027 0.167619 Li\n0.000784 0.250577 0.751251 Li\n0.955008 0.998093 0.386838 Li\n0.225359 0.749920 0.693330 Ti\n0.565345 0.256093 0.860914 Ti\n0.447169 0.749486 0.139303 Ti\n0.554566 0.746947 0.361023 Ti\n0.774600 0.248615 0.305621 Ti\n0.886950 0.246307 0.527144 Ti\n0.895746 0.753733 0.026639 Ti\n0.120130 0.250618 0.973668 Cr\n0.106564 0.750435 0.473666 Cr\n0.215994 0.248368 0.192136 Cr\n0.438502 0.250188 0.640259 Cr\n0.774033 0.749562 0.805957 Cr\n0.005818 0.863793 0.929227 O\n0.066594 0.636533 0.785544 O\n0.996872 0.363325 0.428540 O\n0.152013 0.362219 0.644420 O\n0.266400 0.366480 0.880834 O\n0.336450 0.863411 0.596410 O\n0.067207 0.133402 0.285214 O\n0.187894 0.136621 0.522663 O\n0.395952 0.134949 0.951788 O\n0.141382 0.863402 0.142951 O\n0.260607 0.863599 0.383175 O\n0.484969 0.862846 0.810391 O\n0.335105 0.137829 0.735156 O\n0.190563 0.636459 0.022758 O\n0.401400 0.635949 0.453475 O\n0.521181 0.636056 0.688911 O\n0.332212 0.636201 0.238239 O\n0.664747 0.638465 0.900986 O\n0.331842 0.360697 0.090840 O\n0.673017 0.364312 0.763084 O\n0.471829 0.361465 0.307342 O\n0.594454 0.363612 0.549639 O\n0.813698 0.362391 0.977513 O\n0.666760 0.863478 0.262465 O\n0.519169 0.138545 0.188562 O\n0.735189 0.136172 0.620138 O\n0.861463 0.138146 0.859210 O\n0.596308 0.866249 0.047941 O\n0.817856 0.861783 0.478000 O\n0.927440 0.864044 0.715994 O\n0.665244 0.134768 0.404545 O\n0.734639 0.633656 0.117195 O\n0.854516 0.636319 0.356064 O\n0.999055 0.637337 0.568626 O\n0.935964 0.364900 0.213557 O\n0.001200 0.139505 0.075065 O\n",
"nsites": 72,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.4355217171339163,
"density_atomic": 0.11136429533613082,
"volume": 646.5267865493372,
"volume_molar": 5.407604602375811,
"formula_full": "Li24 Ti7 Cr5 O36",
"formula_reduced": "Li24Ti7Cr5O36",
"formula_anonymous": "A5B7C24D36",
"energy": -519.45394956,
"energy_per_atom": -7.214638188333333,
"energy_above_hull": null,
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"band_gap": 0.8952999999999998,
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"updated_at": "2021-11-28T01:35:47.757000Z",
"spacegroup": 1
},
{
"id": "mp-504451",
"created_at": "2022-09-04T14:47:19.869326Z",
"structure_string": "Cs6 Mn2 Cl10\n1.0\n-4.714317 4.714317 7.491223\n4.714317 -4.714317 7.491223\n4.714317 4.714317 -7.491223\nCs Mn Cl\n6 2 10\ndirect\n0.834818 0.665182 0.500000 Cs\n0.665182 0.165182 0.830364 Cs\n0.165182 0.334818 0.500000 Cs\n0.250000 0.250000 0.000000 Cs\n0.334818 0.834818 0.169636 Cs\n0.750000 0.750000 0.000000 Cs\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.500000 0.500000 0.000000 Cl\n0.796985 0.015213 0.500000 Cl\n0.296985 0.796985 0.781772 Cl\n0.703015 0.203015 0.218228 Cl\n0.984787 0.484787 0.781772 Cl\n0.515213 0.296985 0.500000 Cl\n0.484787 0.703015 0.500000 Cl\n0.203015 0.984787 0.500000 Cl\n0.015213 0.515213 0.218228 Cl\n0.000000 0.000000 0.000000 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Mn",
"Cl"
],
"chemical_system": "Cl-Cs-Mn",
"density": 3.1463185770170647,
"density_atomic": 0.027028517428553986,
"volume": 665.9632755507372,
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"formula_full": "Cs6 Mn2 Cl10",
"formula_reduced": "Cs3MnCl5",
"formula_anonymous": "AB3C5",
"energy": -79.27988602,
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"updated_at": "2021-11-28T01:38:01.432000Z",
"spacegroup": 140
},
{
"id": "mp-1202257",
"created_at": "2022-09-04T14:39:33.416692Z",
"structure_string": "Fe2 B4 P4 H6 O24\n1.0\n3.302079 8.462941 0.000000\n-3.302079 8.462941 0.000000\n0.000000 1.313779 6.762059\nFe B P H O\n2 4 4 6 24\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.165557 0.650894 0.155230 B\n0.349106 0.834443 0.344770 B\n0.834443 0.349106 0.844770 B\n0.650894 0.165556 0.655230 B\n0.769827 0.512554 0.178620 P\n0.487446 0.230173 0.321380 P\n0.230173 0.487446 0.821380 P\n0.512554 0.769827 0.678620 P\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n0.848227 0.822772 0.236425 H\n0.177228 0.151773 0.263575 H\n0.151773 0.177228 0.763575 H\n0.822772 0.848227 0.736425 H\n0.113544 0.860409 0.151368 O\n0.139591 0.886456 0.348632 O\n0.886456 0.139591 0.848632 O\n0.860409 0.113544 0.651368 O\n0.381603 0.454784 0.216059 O\n0.545216 0.618397 0.283941 O\n0.618397 0.545216 0.783941 O\n0.454784 0.381603 0.716059 O\n0.998757 0.681597 0.276051 O\n0.318403 0.001242 0.223949 O\n0.001243 0.318403 0.723949 O\n0.681597 0.998757 0.776051 O\n0.744430 0.682896 0.046702 O\n0.317104 0.255570 0.453298 O\n0.255570 0.317104 0.953298 O\n0.682896 0.744430 0.546702 O\n0.944474 0.387620 0.325903 O\n0.612380 0.055526 0.174097 O\n0.055526 0.612380 0.674097 O\n0.387620 0.944474 0.825903 O\n0.850838 0.331407 0.056622 O\n0.668593 0.149162 0.443378 O\n0.149162 0.668593 0.943378 O\n0.331407 0.850838 0.556622 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Fe2 B4 P4 H6 O24",
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"spacegroup": 15
},
{
"id": "mp-1192995",
"created_at": "2022-09-04T14:45:27.434790Z",
"structure_string": "Li8 Mn2 Ge4 S14\n1.0\n3.373934 8.531877 0.000000\n-3.373934 8.531877 0.000000\n0.000000 0.806267 10.171090\nLi Mn Ge S\n8 2 4 14\ndirect\n0.562097 0.277480 0.294436 Li\n0.277480 0.562097 0.794436 Li\n0.025270 0.677073 0.137043 Li\n0.677073 0.025270 0.637043 Li\n0.977575 0.307772 0.220787 Li\n0.307772 0.977575 0.720787 Li\n0.895249 0.528045 0.856376 Li\n0.528045 0.895249 0.356376 Li\n0.817915 0.168750 0.943108 Mn\n0.168750 0.817915 0.443108 Mn\n0.452942 0.113190 0.017951 Ge\n0.113190 0.452942 0.517951 Ge\n0.394832 0.742853 0.081025 Ge\n0.742853 0.394832 0.581025 Ge\n0.509952 0.844945 0.930885 S\n0.844945 0.509952 0.430885 S\n0.676212 0.395576 0.127849 S\n0.395576 0.676212 0.627849 S\n0.270470 0.923038 0.265674 S\n0.923038 0.270470 0.765674 S\n0.145505 0.798197 0.985702 S\n0.798197 0.145505 0.485702 S\n0.651295 0.985657 0.189581 S\n0.985657 0.651295 0.689581 S\n0.106108 0.388233 0.048862 S\n0.388233 0.106108 0.548862 S\n0.575782 0.181705 0.853741 S\n0.181705 0.575782 0.353741 S\n",
"nsites": 28,
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"elements": [
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"Ge",
"S"
],
"chemical_system": "Ge-Li-Mn-S",
"density": 2.5660114436174033,
"density_atomic": 0.04781667459348954,
"volume": 585.5697879043292,
"volume_molar": 12.594227455582917,
"formula_full": "Li8 Mn2 Ge4 S14",
"formula_reduced": "Li4MnGe2S7",
"formula_anonymous": "AB2C4D7",
"energy": -141.22621167,
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"updated_at": "2021-11-28T01:37:02.319000Z",
"spacegroup": 9
},
{
"id": "mp-1245837",
"created_at": "2022-09-04T14:40:03.153880Z",
"structure_string": "Mn2 Ge14 N20\n1.0\n7.013750 0.000000 0.054739\n0.000000 7.339367 0.000000\n-2.626580 0.000000 9.959851\nMn Ge N\n2 14 20\ndirect\n0.990076 0.921768 0.702334 Mn\n0.990076 0.078232 0.202334 Mn\n0.541876 0.977828 0.820937 Ge\n0.541876 0.022172 0.320937 Ge\n0.335357 0.020522 0.018560 Ge\n0.335357 0.979478 0.518560 Ge\n0.112871 0.394603 0.072741 Ge\n0.112871 0.605397 0.572741 Ge\n0.661099 0.355804 0.993377 Ge\n0.661099 0.644196 0.493377 Ge\n0.843368 0.614303 0.812056 Ge\n0.843368 0.385697 0.312056 Ge\n0.303913 0.622432 0.880685 Ge\n0.303913 0.377568 0.380685 Ge\n0.490993 0.362463 0.684610 Ge\n0.490993 0.637537 0.184610 Ge\n0.761833 0.855053 0.803238 N\n0.761833 0.144947 0.303238 N\n0.543288 0.133988 0.966005 N\n0.543288 0.866012 0.466005 N\n0.299941 0.874818 0.858638 N\n0.299941 0.125182 0.358638 N\n0.128849 0.145549 0.049834 N\n0.128849 0.854451 0.549834 N\n0.300102 0.515453 0.719198 N\n0.300102 0.484547 0.219198 N\n0.441095 0.118792 0.669714 N\n0.441095 0.881208 0.169714 N\n0.884794 0.376211 0.135034 N\n0.884794 0.623789 0.635034 N\n0.080598 0.569673 0.937896 N\n0.080598 0.430327 0.437896 N\n0.709888 0.401710 0.825569 N\n0.709888 0.598290 0.325569 N\n0.512359 0.553583 0.018874 N\n0.512359 0.446417 0.518874 N\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.547568974933359,
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"volume": 513.7533510455341,
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"formula_full": "Mn2 Ge14 N20",
"formula_reduced": "MnGe7N10",
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"energy": -253.34262181,
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"spacegroup": 7
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{
"id": "mp-698654",
"created_at": "2022-09-04T14:41:27.480819Z",
"structure_string": "Na2 Mg2 Fe2 S6 O24\n1.0\n7.854040 -4.309915 0.000000\n7.854040 4.309915 0.000000\n5.488969 0.000000 7.080433\nNa Mg Fe S O\n2 2 2 6 24\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.147901 0.147901 0.147901 Mg\n0.852099 0.852099 0.852099 Mg\n0.351481 0.351481 0.351481 Fe\n0.648519 0.648519 0.648519 Fe\n0.755517 0.040015 0.451438 S\n0.040015 0.451438 0.755517 S\n0.451438 0.755517 0.040015 S\n0.548562 0.244483 0.959985 S\n0.959985 0.548562 0.244483 S\n0.244483 0.959985 0.548562 S\n0.276579 0.123801 0.517776 O\n0.517776 0.276579 0.123801 O\n0.913071 0.069616 0.272002 O\n0.123801 0.517776 0.276579 O\n0.581475 0.213790 0.436523 O\n0.793762 0.006581 0.608344 O\n0.069616 0.272002 0.913071 O\n0.213790 0.436523 0.581475 O\n0.436523 0.581475 0.213790 O\n0.391656 0.206238 0.993419 O\n0.727998 0.086929 0.930384 O\n0.006581 0.608344 0.793762 O\n0.993419 0.391656 0.206238 O\n0.272002 0.913071 0.069616 O\n0.608344 0.793762 0.006581 O\n0.563477 0.418525 0.786210 O\n0.786210 0.563477 0.418525 O\n0.930384 0.727998 0.086929 O\n0.206238 0.993419 0.391656 O\n0.418525 0.786210 0.563477 O\n0.876199 0.482224 0.723421 O\n0.086929 0.930384 0.727998 O\n0.482224 0.723421 0.876199 O\n0.723421 0.876199 0.482224 O\n",
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"elements": [
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