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{
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"results": [
{
"id": "mp-1218239",
"created_at": "2022-09-04T14:45:52.955655Z",
"structure_string": "Sr1 Ca5 Mn4 Ga2 O16\n1.0\n11.128950 0.000000 0.000000\n0.000000 5.454068 0.000000\n0.000000 0.005020 5.632469\nSr Ca Mn Ga O\n1 5 4 2 16\ndirect\n0.500000 0.492846 0.754129 Sr\n0.808681 0.975489 0.220826 Ca\n0.191319 0.975489 0.220826 Ca\n0.189426 0.473380 0.780886 Ca\n0.810574 0.473380 0.780886 Ca\n0.500000 0.002482 0.236805 Ca\n0.671959 0.488733 0.256815 Mn\n0.328041 0.488733 0.256815 Mn\n0.328157 0.987749 0.742745 Mn\n0.671843 0.987749 0.742745 Mn\n0.000000 0.428401 0.325138 Ga\n0.000000 0.927886 0.673973 Ga\n0.000000 0.078747 0.369672 O\n0.000000 0.578070 0.629978 O\n0.655776 0.237574 0.000975 O\n0.344224 0.237574 0.000975 O\n0.347148 0.747063 0.008433 O\n0.652852 0.747063 0.008433 O\n0.857004 0.510118 0.178618 O\n0.142996 0.510118 0.178618 O\n0.143065 0.008241 0.821323 O\n0.856935 0.008241 0.821323 O\n0.500000 0.477633 0.311291 O\n0.500000 0.989752 0.667810 O\n0.701779 0.234159 0.494953 O\n0.298221 0.234159 0.494953 O\n0.298757 0.731285 0.510027 O\n0.701243 0.731285 0.510027 O\n",
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"density": 4.3869106992253375,
"density_atomic": 0.08190010936018209,
"volume": 341.8798853718374,
"volume_molar": 7.3530314025781065,
"formula_full": "Sr1 Ca5 Mn4 Ga2 O16",
"formula_reduced": "SrCa5Mn4(GaO8)2",
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"energy": -207.61470902,
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"updated_at": "2021-11-28T01:37:12.811000Z",
"spacegroup": 6
},
{
"id": "mp-1247707",
"created_at": "2022-09-04T14:45:53.018411Z",
"structure_string": "Ca16 Ti4 Mn12 O48\n1.0\n-0.000303 0.000000 5.354078\n10.860909 0.000000 -0.000614\n0.000000 15.208909 0.000000\nCa Ti Mn O\n16 4 12 48\ndirect\n0.992162 0.019796 0.125000 Ca\n0.992668 0.022671 0.625000 Ca\n0.990980 0.524174 0.125000 Ca\n0.991162 0.522567 0.625000 Ca\n0.009327 0.479141 0.375757 Ca\n0.009327 0.479141 0.874243 Ca\n0.008620 0.976718 0.376278 Ca\n0.008620 0.976718 0.873722 Ca\n0.491247 0.228882 0.376785 Ca\n0.491247 0.228882 0.873215 Ca\n0.491008 0.726677 0.374949 Ca\n0.491008 0.726677 0.875051 Ca\n0.507784 0.274112 0.125000 Ca\n0.507379 0.272392 0.625000 Ca\n0.509586 0.769319 0.125000 Ca\n0.508633 0.772837 0.625000 Ca\n0.499178 0.998517 0.999281 Ti\n0.001335 0.250988 0.999274 Ti\n0.001335 0.250988 0.250726 Ti\n0.499178 0.998517 0.250719 Ti\n0.502113 0.000461 0.500818 Mn\n0.503518 0.501549 0.000175 Mn\n0.499894 0.500076 0.500035 Mn\n0.997552 0.250510 0.500826 Mn\n0.003481 0.748479 0.999783 Mn\n0.000463 0.749988 0.499985 Mn\n0.997552 0.250510 0.749174 Mn\n0.003481 0.748479 0.250217 Mn\n0.000463 0.749988 0.750015 Mn\n0.502113 0.000461 0.749182 Mn\n0.503518 0.501549 0.249825 Mn\n0.499894 0.500076 0.749965 Mn\n0.207146 0.104775 0.269666 O\n0.206479 0.104323 0.770639 O\n0.204811 0.602713 0.270475 O\n0.206051 0.603963 0.770208 O\n0.787925 0.397387 0.230777 O\n0.793465 0.396402 0.729353 O\n0.795535 0.893124 0.231014 O\n0.794533 0.896099 0.729461 O\n0.707392 0.144800 0.230525 O\n0.705730 0.146504 0.729089 O\n0.705078 0.647209 0.229596 O\n0.705983 0.646009 0.729736 O\n0.295966 0.356971 0.268937 O\n0.293164 0.354171 0.770404 O\n0.287573 0.852189 0.269421 O\n0.294250 0.854081 0.770574 O\n0.293164 0.354171 0.479595 O\n0.295966 0.356971 0.981062 O\n0.294250 0.854082 0.479425 O\n0.287573 0.852189 0.980578 O\n0.707392 0.144800 0.019474 O\n0.705730 0.146504 0.520910 O\n0.705078 0.647208 0.020403 O\n0.705983 0.646008 0.520263 O\n0.787925 0.397387 0.019222 O\n0.793465 0.396402 0.520646 O\n0.795535 0.893123 0.018985 O\n0.794533 0.896099 0.520538 O\n0.206479 0.104323 0.479360 O\n0.207146 0.104775 0.980333 O\n0.206051 0.603963 0.479791 O\n0.204811 0.602713 0.979524 O\n0.574042 0.008726 0.377359 O\n0.574042 0.008727 0.872641 O\n0.579796 0.510027 0.375091 O\n0.579796 0.510027 0.874909 O\n0.420806 0.490028 0.125000 O\n0.421519 0.490133 0.625000 O\n0.424832 0.990883 0.125000 O\n0.420898 0.990115 0.625000 O\n0.074480 0.240852 0.125000 O\n0.079079 0.240225 0.625000 O\n0.081114 0.739629 0.125000 O\n0.078251 0.740075 0.625000 O\n0.925592 0.258720 0.377390 O\n0.925592 0.258721 0.872610 O\n0.921086 0.759909 0.375052 O\n0.921086 0.759909 0.874948 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 4.243241955172646,
"density_atomic": 0.09045676629673265,
"volume": 884.4003967328384,
"volume_molar": 6.657479596656247,
"formula_full": "Ca16 Ti4 Mn12 O48",
"formula_reduced": "Ca4TiMn3O12",
"formula_anonymous": "AB3C4D12",
"energy": -632.36104008,
"energy_per_atom": -7.904513001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -579.36904008,
"band_gap": 0.4592999999999998,
"is_gap_direct": true,
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"updated_at": "2021-11-28T01:37:14.116000Z",
"spacegroup": 6
},
{
"id": "mp-1100589",
"created_at": "2022-09-04T14:45:53.213867Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.905348 0.000000 0.000000\n0.000000 8.442618 0.000000\n0.000000 0.043191 11.854895\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.745729 0.867142 Li\n0.500000 0.253230 0.620899 Li\n0.500000 0.748475 0.382528 Li\n0.000000 0.499783 0.998334 Li\n0.000000 0.998397 0.744137 Li\n0.000000 0.491059 0.497735 Li\n0.500000 0.254903 0.126475 Li\n0.000000 0.013051 0.259815 Li\n0.500000 0.248702 0.377827 Li\n0.000000 0.000225 0.997510 Mn\n0.500000 0.743990 0.128822 Mn\n0.000000 0.503640 0.747673 Co\n0.000000 0.022592 0.497419 Co\n0.000000 0.471456 0.257735 Co\n0.500000 0.260061 0.874586 Co\n0.500000 0.751464 0.619275 Co\n0.500000 0.000235 0.885411 O\n0.500000 0.504621 0.635016 O\n0.500000 0.997006 0.387705 O\n0.000000 0.741313 0.017312 O\n0.000000 0.255818 0.760555 O\n0.000000 0.748775 0.506464 O\n0.500000 0.519769 0.136985 O\n0.000000 0.260701 0.243920 O\n0.500000 0.500208 0.866652 O\n0.500000 0.990266 0.614272 O\n0.500000 0.500893 0.364391 O\n0.000000 0.254391 0.991194 O\n0.000000 0.746283 0.742457 O\n0.000000 0.235478 0.502513 O\n0.500000 0.981907 0.111742 O\n0.000000 0.755580 0.235499 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1287184158193195,
"density_atomic": 0.11004668585919626,
"volume": 290.785676553165,
"volume_molar": 5.472350859984347,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.2827569,
"energy_per_atom": -6.477586153125,
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"updated_at": "2021-11-28T01:37:12.215000Z",
"spacegroup": 6
},
{
"id": "mp-765486",
"created_at": "2022-09-04T14:45:53.901848Z",
"structure_string": "Pr1 Al22 O34\n1.0\n5.655091 0.000000 0.000000\n0.000000 9.783342 0.000000\n0.000000 3.256264 11.418227\nPr Al O\n1 22 34\ndirect\n0.000000 0.693297 0.479199 Pr\n0.500000 0.095828 0.216665 Al\n0.000000 0.150540 0.048827 Al\n0.000000 0.048873 0.353373 Al\n0.251203 0.344030 0.214599 Al\n0.247317 0.155579 0.783862 Al\n0.752683 0.155579 0.783862 Al\n0.500000 0.350616 0.949258 Al\n0.500000 0.649866 0.048460 Al\n0.500000 0.450664 0.649675 Al\n0.500000 0.548805 0.352606 Al\n0.748797 0.344030 0.214599 Al\n0.000000 0.401775 0.787216 Al\n0.000000 0.596897 0.208827 Al\n0.253308 0.655214 0.788371 Al\n0.000000 0.499733 0.000009 Al\n0.250484 0.847782 0.208200 Al\n0.749516 0.847782 0.208200 Al\n0.500000 0.904281 0.784340 Al\n0.746692 0.655214 0.788371 Al\n0.000000 0.948828 0.648273 Al\n0.000000 0.850409 0.947437 Al\n0.500000 0.001625 0.998195 Al\n0.262315 0.043506 0.099811 O\n0.737685 0.043506 0.099811 O\n0.500000 0.296670 0.110854 O\n0.500000 0.094338 0.717694 O\n0.248725 0.153233 0.290055 O\n0.500000 0.190345 0.901720 O\n0.500000 0.405673 0.287909 O\n0.751275 0.153233 0.290055 O\n0.000000 0.096794 0.708335 O\n0.000000 0.310575 0.098371 O\n0.500000 0.526907 0.500936 O\n0.234195 0.547996 0.099124 O\n0.247493 0.346636 0.710510 O\n0.000000 0.407419 0.281503 O\n0.000000 0.203328 0.888713 O\n0.765805 0.547996 0.099124 O\n0.752507 0.346636 0.710510 O\n0.238531 0.655405 0.295853 O\n0.500000 0.596796 0.713453 O\n0.233409 0.455913 0.899935 O\n0.500000 0.807712 0.101110 O\n0.000000 0.795912 0.109961 O\n0.000000 0.596927 0.710843 O\n0.500000 0.703343 0.890107 O\n0.500000 0.904744 0.281564 O\n0.761469 0.655405 0.295853 O\n0.766591 0.455913 0.899935 O\n0.000000 0.688533 0.899662 O\n0.000000 0.896003 0.292234 O\n0.250127 0.844676 0.712276 O\n0.000000 0.952691 0.500231 O\n0.749873 0.844676 0.712276 O\n0.264740 0.953962 0.901577 O\n0.735260 0.953962 0.901577 O\n",
"nsites": 57,
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"elements": [
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],
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"density": 3.36060835802689,
"density_atomic": 0.09022966594366545,
"volume": 631.7212792917546,
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"formula_full": "Pr1 Al22 O34",
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"energy": -448.18148043,
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"updated_at": "2021-11-28T01:37:10.193000Z",
"spacegroup": 6
},
{
"id": "mp-764890",
"created_at": "2022-09-04T14:45:54.683416Z",
"structure_string": "Fe12 O12 F12\n1.0\n14.235655 -0.007441 0.000000\n-0.004643 9.466077 0.000000\n0.000000 0.000000 3.085647\nFe O F\n12 12 12\ndirect\n0.004826 0.007243 0.000000 Fe\n0.007119 0.495715 0.000000 Fe\n0.153921 0.250031 0.500000 Fe\n0.166981 0.718098 0.500000 Fe\n0.347972 0.992173 0.000000 Fe\n0.337585 0.516579 0.000000 Fe\n0.487832 0.746440 0.500000 Fe\n0.502697 0.223094 0.500000 Fe\n0.669080 0.003233 0.000000 Fe\n0.675909 0.502334 0.000000 Fe\n0.835879 0.286006 0.500000 Fe\n0.815931 0.753597 0.500000 Fe\n0.068570 0.404725 0.500000 O\n0.098555 0.146031 0.000000 O\n0.097504 0.656289 0.000000 O\n0.269935 0.588755 0.500000 O\n0.397654 0.892173 0.500000 O\n0.434142 0.151377 0.000000 O\n0.436446 0.653655 0.000000 O\n0.606812 0.097860 0.500000 O\n0.726958 0.406413 0.500000 O\n0.733697 0.910172 0.500000 O\n0.766511 0.657037 0.000000 O\n0.902790 0.354854 0.000000 O\n0.062595 0.901740 0.500000 F\n0.233344 0.336050 0.000000 F\n0.227057 0.848897 0.000000 F\n0.267154 0.091832 0.500000 F\n0.399274 0.398869 0.500000 F\n0.563405 0.351832 0.000000 F\n0.559049 0.840201 0.000000 F\n0.595900 0.601702 0.500000 F\n0.777044 0.159555 0.000000 F\n0.903176 0.855817 0.000000 F\n0.932908 0.093456 0.500000 F\n0.933790 0.606164 0.500000 F\n",
"nsites": 36,
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"elements": [
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"O",
"F"
],
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"density": 4.353386776407307,
"density_atomic": 0.08657826608979209,
"volume": 415.808743070272,
"volume_molar": 6.955718833355146,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -257.03798264,
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"updated_at": "2021-11-28T01:37:14.321000Z",
"spacegroup": 6
},
{
"id": "mp-685586",
"created_at": "2022-09-04T14:45:55.050364Z",
"structure_string": "Ag6 Bi28 Br42\n1.0\n15.002858 0.000000 0.000000\n0.000000 13.022649 0.000000\n0.000000 4.355615 13.499308\nAg Bi Br\n6 28 42\ndirect\n0.841068 0.540920 0.617724 Ag\n0.158932 0.540920 0.617724 Ag\n0.347631 0.449922 0.390307 Ag\n0.652369 0.449922 0.390307 Ag\n0.336894 0.134027 0.378023 Ag\n0.663106 0.134027 0.378023 Ag\n0.000000 0.899619 0.930715 Bi\n0.814737 0.880681 0.612870 Bi\n0.185263 0.880681 0.612870 Bi\n0.824805 0.754522 0.970495 Bi\n0.175195 0.754522 0.970495 Bi\n0.000000 0.639653 0.919744 Bi\n0.324146 0.779498 0.393155 Bi\n0.675854 0.779498 0.393155 Bi\n0.892908 0.843668 0.140327 Bi\n0.107092 0.843668 0.140327 Bi\n0.500000 0.740630 0.024848 Bi\n0.000000 0.651637 0.282902 Bi\n0.397954 0.457659 0.859492 Bi\n0.602046 0.457659 0.859492 Bi\n0.105256 0.555235 0.136620 Bi\n0.894744 0.555235 0.136620 Bi\n0.500000 0.345785 0.720431 Bi\n0.000000 0.264540 0.979148 Bi\n0.396834 0.145212 0.856612 Bi\n0.603166 0.145212 0.856612 Bi\n0.174544 0.226293 0.599446 Bi\n0.825456 0.226293 0.599446 Bi\n0.500000 0.361811 0.086714 Bi\n0.339287 0.245091 0.027417 Bi\n0.660713 0.245091 0.027417 Bi\n0.871325 0.189375 0.176112 Bi\n0.128675 0.189375 0.176112 Bi\n0.500000 0.088344 0.071756 Bi\n0.777610 0.997975 0.748496 Br\n0.222390 0.997975 0.748496 Br\n0.500000 0.015078 0.748359 Br\n0.360562 0.908413 0.535532 Br\n0.639438 0.908413 0.535532 Br\n0.000000 0.851476 0.694433 Br\n0.500000 0.658351 0.749370 Br\n0.500000 0.819990 0.302169 Br\n0.858911 0.764248 0.465054 Br\n0.141089 0.764248 0.465054 Br\n0.361603 0.895634 0.019916 Br\n0.638397 0.895634 0.019916 Br\n0.777658 0.682687 0.752337 Br\n0.222342 0.682687 0.752337 Br\n0.277555 0.665426 0.261730 Br\n0.722445 0.665426 0.261730 Br\n0.000000 0.530865 0.705745 Br\n0.346630 0.574721 0.535882 Br\n0.653370 0.574721 0.535882 Br\n0.862686 0.429694 0.968520 Br\n0.137314 0.429694 0.968520 Br\n0.357882 0.588250 0.025298 Br\n0.642118 0.588250 0.025298 Br\n0.858293 0.424222 0.461932 Br\n0.141707 0.424222 0.461932 Br\n0.500000 0.472129 0.288101 Br\n0.781194 0.327238 0.742116 Br\n0.218806 0.327238 0.742116 Br\n0.748865 0.326058 0.243385 Br\n0.251135 0.326058 0.243385 Br\n0.863413 0.093619 0.990129 Br\n0.136587 0.093619 0.990129 Br\n0.353463 0.241548 0.528158 Br\n0.646537 0.241548 0.528158 Br\n0.000000 0.178000 0.697779 Br\n0.000000 0.295351 0.266871 Br\n0.500000 0.156791 0.286902 Br\n0.855367 0.090992 0.464507 Br\n0.144633 0.090992 0.464507 Br\n0.000000 0.014343 0.255202 Br\n0.270065 0.990864 0.254964 Br\n0.729935 0.990864 0.254964 Br\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Ag",
"Bi",
"Br"
],
"chemical_system": "Ag-Bi-Br",
"density": 6.204467438859882,
"density_atomic": 0.028815671999999515,
"volume": 2637.453674514385,
"volume_molar": 20.89883852092744,
"formula_full": "Ag6 Bi28 Br42",
"formula_reduced": "Ag3(Bi2Br3)7",
"formula_anonymous": "A3B14C21",
"energy": -251.87883291,
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"updated_at": "2021-11-28T01:37:16.135000Z",
"spacegroup": 6
},
{
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