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{
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"results": [
{
"id": "mp-780875",
"created_at": "2022-09-04T14:39:34.691151Z",
"structure_string": "Mn8 O13 F3\n1.0\n4.517542 0.000000 0.000000\n0.242519 5.547424 0.000000\n0.072881 0.056262 9.962610\nMn O F\n8 13 3\ndirect\n0.984666 0.838859 0.628257 Mn\n0.996080 0.146199 0.368945 Mn\n0.019679 0.862119 0.123477 Mn\n0.978889 0.136685 0.875406 Mn\n0.502269 0.660968 0.881280 Mn\n0.493936 0.649084 0.379382 Mn\n0.486912 0.338711 0.121938 Mn\n0.522862 0.360060 0.623387 Mn\n0.772524 0.889321 0.460387 O\n0.773291 0.895091 0.966567 O\n0.774623 0.113314 0.210264 O\n0.760988 0.112286 0.709636 O\n0.743920 0.393096 0.460034 O\n0.725072 0.608290 0.713724 O\n0.725135 0.382520 0.960333 O\n0.265148 0.616124 0.041062 O\n0.273449 0.387988 0.290031 O\n0.271160 0.610684 0.540678 O\n0.243548 0.891502 0.288777 O\n0.225546 0.104267 0.033334 O\n0.221129 0.883837 0.788300 O\n0.745755 0.625790 0.211465 F\n0.252788 0.372651 0.785190 F\n0.240628 0.120555 0.538148 F\n",
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"elements": [
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"O",
"F"
],
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"volume": 249.6701887631875,
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"formula_full": "Mn8 O13 F3",
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},
{
"id": "mp-1212593",
"created_at": "2022-09-04T14:45:07.095192Z",
"structure_string": "Sb1 Mo6 S12\n1.0\n16.254718 0.000000 0.000000\n6.819123 15.558471 0.000000\n7.753703 0.124451 16.676434\nSb Mo S\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Sb\n0.788375 0.387043 0.970425 Mo\n0.211625 0.612957 0.029575 Mo\n0.970905 0.160149 0.238616 Mo\n0.029095 0.839851 0.761384 Mo\n0.239755 0.143744 0.787106 Mo\n0.760245 0.856256 0.212894 Mo\n0.261551 0.085837 0.671863 S\n0.738449 0.914163 0.328137 S\n0.666043 0.346113 0.070376 S\n0.333957 0.653887 0.929624 S\n0.078419 0.031045 0.266173 S\n0.921581 0.968955 0.733827 S\n0.775234 0.253159 0.986398 S\n0.224766 0.746841 0.013602 S\n0.975793 0.023197 0.230345 S\n0.024207 0.976803 0.769655 S\n0.234941 0.011199 0.776308 S\n0.765059 0.988801 0.223692 S\n",
"nsites": 19,
"nelements": 3,
"elements": [
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"Mo",
"S"
],
"chemical_system": "Mo-S-Sb",
"density": 0.42608775911807656,
"density_atomic": 0.00450509608251554,
"volume": 4217.446121457824,
"volume_molar": 133.6739694270267,
"formula_full": "Sb1 Mo6 S12",
"formula_reduced": "Sb(MoS2)6",
"formula_anonymous": "AB6C12",
"energy": -94.86808798,
"energy_per_atom": -4.993057262105263,
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"updated_at": "2021-11-28T01:36:52.610000Z",
"spacegroup": 2
},
{
"id": "mp-779329",
"created_at": "2022-09-04T14:48:27.617592Z",
"structure_string": "Mn8 O13 F3\n1.0\n5.005235 0.000000 0.000000\n0.030778 5.536506 0.000000\n0.078025 0.118138 9.016266\nMn O F\n8 13 3\ndirect\n0.749434 0.170949 0.005249 Mn\n0.265194 0.860188 0.005499 Mn\n0.262919 0.355879 0.247279 Mn\n0.747104 0.664982 0.247495 Mn\n0.247620 0.850812 0.499315 Mn\n0.746880 0.116433 0.499437 Mn\n0.233253 0.353848 0.755420 Mn\n0.746249 0.652593 0.746418 Mn\n0.084967 0.119089 0.116609 O\n0.585696 0.897113 0.111168 O\n0.588152 0.397694 0.137475 O\n0.083679 0.617438 0.136879 O\n0.424338 0.610760 0.367669 O\n0.424441 0.105438 0.383212 O\n0.924863 0.885587 0.385294 O\n0.068149 0.101430 0.616549 O\n0.569748 0.881006 0.613190 O\n0.075043 0.605102 0.629235 O\n0.912250 0.393132 0.863811 O\n0.416132 0.613436 0.862403 O\n0.424756 0.117251 0.884783 O\n0.917850 0.372703 0.374080 F\n0.567460 0.360848 0.624942 F\n0.933822 0.896288 0.886589 F\n",
"nsites": 24,
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"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.682071673379532,
"density_atomic": 0.09605595145420733,
"volume": 249.8543779605525,
"volume_molar": 6.269409306586204,
"formula_full": "Mn8 O13 F3",
"formula_reduced": "Mn8O13F3",
"formula_anonymous": "A3B8C13",
"energy": -190.2036965,
"energy_per_atom": -7.925154020833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:39:10.203000Z",
"spacegroup": 1
},
{
"id": "mp-26561",
"created_at": "2022-09-04T14:46:57.915434Z",
"structure_string": "Li9 Mo9 P12 O48\n1.0\n8.392856 0.000000 0.000000\n-0.004250 9.152917 0.000000\n-0.067377 -0.949435 12.999596\nLi Mo P O\n9 9 12 48\ndirect\n0.138541 0.224347 0.836100 Li\n0.859782 0.107586 0.497024 Li\n0.362849 0.745772 0.836219 Li\n0.372611 0.404736 0.509394 Li\n0.358000 0.055813 0.168207 Li\n0.627996 0.924098 0.822319 Li\n0.633375 0.592277 0.502066 Li\n0.131200 0.576354 0.166669 Li\n0.873673 0.764063 0.162690 Li\n0.488384 0.330538 0.834523 Mo\n0.509966 0.004537 0.498448 Mo\n0.863526 0.440892 0.836757 Mo\n0.002299 0.837986 0.831477 Mo\n0.000460 0.495388 0.504025 Mo\n0.010682 0.161442 0.168000 Mo\n0.636495 0.274715 0.166617 Mo\n0.136547 0.892619 0.497858 Mo\n0.496314 0.672893 0.164839 Mo\n0.192148 0.852676 0.054453 P\n0.701114 0.974124 0.273767 P\n0.297428 0.357237 0.056567 P\n0.315544 0.677885 0.386862 P\n0.814622 0.487278 0.281247 P\n0.799838 0.809513 0.609874 P\n0.201578 0.194251 0.393098 P\n0.199900 0.523958 0.723726 P\n0.697039 0.311918 0.611376 P\n0.795894 0.136684 0.940644 P\n0.684705 0.655702 0.946283 P\n0.303343 0.021931 0.722611 P\n0.083233 0.099000 0.452447 O\n0.364637 0.839551 0.100985 O\n0.074707 0.750960 0.100222 O\n0.697693 0.684618 0.063363 O\n0.647084 0.812756 0.257263 O\n0.353294 0.517378 0.077695 O\n0.352006 0.847981 0.414001 O\n0.300784 0.995008 0.599074 O\n0.927977 0.587552 0.233237 O\n0.130144 0.007091 0.763110 O\n0.624681 0.157462 0.901747 O\n0.916227 0.235509 0.887280 O\n0.297026 0.315668 0.938997 O\n0.346135 0.186663 0.743666 O\n0.648547 0.484737 0.921136 O\n0.654250 0.147496 0.588975 O\n0.700304 0.336505 0.735245 O\n0.085793 0.417798 0.776696 O\n0.696516 0.024278 0.390189 O\n0.872448 0.988353 0.231472 O\n0.368480 0.508345 0.770612 O\n0.861366 0.659668 0.895011 O\n0.373186 0.179159 0.435811 O\n0.869977 0.327278 0.570792 O\n0.571766 0.752358 0.894612 O\n0.197033 0.824711 0.935053 O\n0.578850 0.416479 0.570606 O\n0.197767 0.482277 0.606391 O\n0.584039 0.068814 0.212298 O\n0.197201 0.144897 0.276471 O\n0.146373 0.684881 0.744757 O\n0.148469 0.355596 0.410535 O\n0.151355 0.019057 0.078902 O\n0.847792 0.976501 0.922776 O\n0.853218 0.648316 0.588872 O\n0.851076 0.317770 0.251912 O\n0.803597 0.851539 0.726905 O\n0.421360 0.918118 0.764208 O\n0.801460 0.511037 0.398418 O\n0.429272 0.578486 0.435900 O\n0.804151 0.179045 0.061624 O\n0.410837 0.250533 0.109726 O\n0.139741 0.672816 0.438826 O\n0.631256 0.824817 0.562582 O\n0.128630 0.342160 0.102477 O\n0.638385 0.492913 0.228449 O\n0.912750 0.914873 0.555284 O\n0.301275 0.651980 0.269649 O\n",
"nsites": 78,
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"elements": [
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"Mo",
"P",
"O"
],
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"density": 3.4347338443047657,
"density_atomic": 0.07810798806062848,
"volume": 998.6174517701742,
"volume_molar": 7.7100190512211535,
"formula_full": "Li9 Mo9 P12 O48",
"formula_reduced": "Li3Mo3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -612.0749410999999,
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"energy_uncorrected": -550.2809411,
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"spacegroup": 1
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{
"id": "mp-885521",
"created_at": "2022-09-04T14:44:14.567673Z",
"structure_string": "Fe6 Co3 O18\n1.0\n4.192275 -7.261234 0.000000\n4.192275 7.261234 0.000000\n0.000000 0.000000 4.414123\nFe Co O\n6 3 18\ndirect\n0.000000 0.643467 0.000000 Fe\n0.000000 0.311471 0.500000 Fe\n0.356533 0.356533 0.000000 Fe\n0.311471 0.000000 0.500000 Fe\n0.688529 0.688529 0.500000 Fe\n0.643467 0.000000 0.000000 Fe\n0.333333 0.666667 0.504395 Co\n0.000000 0.000000 0.000000 Co\n0.666667 0.333333 0.495605 Co\n0.095987 0.882717 0.773540 O\n0.223750 0.773364 0.271589 O\n0.118329 0.542249 0.735035 O\n0.423920 0.881671 0.735035 O\n0.226636 0.450386 0.271589 O\n0.117283 0.213271 0.773540 O\n0.549614 0.776250 0.271589 O\n0.213271 0.117283 0.226460 O\n0.457751 0.576080 0.735035 O\n0.786729 0.904013 0.773540 O\n0.450386 0.226636 0.728411 O\n0.576080 0.457751 0.264965 O\n0.542249 0.118329 0.264965 O\n0.776250 0.549614 0.728411 O\n0.904013 0.786729 0.226460 O\n0.773364 0.223750 0.728411 O\n0.881671 0.423920 0.264965 O\n0.882717 0.095987 0.226460 O\n",
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],
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"volume": 268.7414289742486,
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"formula_full": "Fe6 Co3 O18",
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"formula_anonymous": "AB2C6",
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"spacegroup": 150
},
{
"id": "mp-1228573",
"created_at": "2022-09-04T14:40:34.045557Z",
"structure_string": "Ba2 Ca1 Y1 Co8 O14\n1.0\n3.220906 5.545959 0.000000\n-3.220906 5.545959 0.000000\n0.000000 0.124740 10.379994\nBa Ca Y Co O\n2 1 1 8 14\ndirect\n0.339876 0.339876 0.019484 Ba\n0.657924 0.657924 0.521667 Ba\n0.332511 0.332511 0.627517 Ca\n0.667606 0.667606 0.132705 Y\n0.831300 0.831300 0.811804 Co\n0.337646 0.826886 0.813249 Co\n0.826886 0.337646 0.813249 Co\n0.169307 0.169307 0.313539 Co\n0.663674 0.167247 0.311037 Co\n0.167247 0.663674 0.311037 Co\n0.004320 0.004320 0.054389 Co\n0.995884 0.995884 0.552541 Co\n0.001764 0.001764 0.241002 O\n0.995612 0.995612 0.746868 O\n0.505561 0.505561 0.748283 O\n0.976681 0.518409 0.749205 O\n0.518409 0.976681 0.749205 O\n0.495181 0.495181 0.243728 O\n0.010388 0.496276 0.241280 O\n0.496276 0.010388 0.241280 O\n0.839860 0.839860 0.993864 O\n0.323378 0.827819 0.003230 O\n0.827819 0.323378 0.003230 O\n0.159625 0.159625 0.501085 O\n0.682558 0.172708 0.499861 O\n0.172708 0.682558 0.499861 O\n",
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"formula_full": "Ba2 Ca1 Y1 Co8 O14",
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{
"id": "mp-705288",
"created_at": "2022-09-04T14:40:38.962665Z",
"structure_string": "La5 Mn7 Co1 Pb3 O24\n1.0\n5.514344 0.000000 0.000000\n-0.103960 7.954163 0.000000\n-0.001267 -0.012199 11.124556\nLa Mn Co Pb O\n5 7 1 3 24\ndirect\n0.500614 0.248073 0.000986 La\n0.001770 0.247722 0.250017 La\n0.000406 0.750231 0.750215 La\n0.501320 0.247480 0.499938 La\n0.997677 0.754095 0.247842 La\n0.001728 0.999489 0.000278 Mn\n0.500065 0.000100 0.750232 Mn\n0.499932 0.499828 0.750025 Mn\n0.999982 0.501066 0.500053 Mn\n0.998976 0.001263 0.499467 Mn\n0.499132 0.499713 0.250099 Mn\n0.001053 0.499551 0.999997 Mn\n0.500098 0.999543 0.249908 Co\n0.999454 0.251173 0.749320 Pb\n0.500022 0.750642 0.498774 Pb\n0.501671 0.749666 0.000444 Pb\n0.280824 0.471388 0.891764 O\n0.999408 0.751279 0.973980 O\n0.780522 0.969045 0.640263 O\n0.774819 0.479359 0.864302 O\n0.718516 0.029616 0.890109 O\n0.499347 0.751008 0.773419 O\n0.501505 0.249198 0.720910 O\n0.275524 0.459128 0.386619 O\n0.276015 0.976595 0.612898 O\n0.218573 0.531406 0.638423 O\n0.225783 0.023207 0.862141 O\n0.998388 0.249401 0.520004 O\n0.999389 0.751586 0.467451 O\n0.787367 0.981667 0.140261 O\n0.777840 0.467289 0.360155 O\n0.733062 0.036534 0.387317 O\n0.726079 0.523278 0.612079 O\n0.501954 0.741152 0.271485 O\n0.498008 0.256351 0.220757 O\n0.262830 0.985913 0.114924 O\n0.210674 0.519394 0.146716 O\n0.221265 0.031682 0.364427 O\n0.000782 0.249249 0.027002 O\n0.727628 0.515641 0.114999 O\n",
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"formula_full": "La5 Mn7 Co1 Pb3 O24",
"formula_reduced": "La5Mn7Co(PbO8)3",
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{
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{
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{
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{
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}