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{
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{
"id": "mp-1175568",
"created_at": "2022-09-04T14:48:24.929849Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.782556 0.000000 0.000000\n0.056694 5.859391 0.000000\n2.857584 0.111099 8.334019\nLi Mn Co O\n9 2 5 16\ndirect\n0.622591 0.250810 0.241237 Li\n0.375653 0.749700 0.760550 Li\n0.249792 0.000509 0.495959 Li\n0.000851 0.499582 0.002373 Li\n0.866438 0.749684 0.755656 Li\n0.497102 0.498988 0.998263 Li\n0.134169 0.249516 0.244260 Li\n0.751738 0.003094 0.501183 Li\n0.496331 0.000060 0.003159 Li\n0.002263 0.998005 0.001233 Mn\n0.623294 0.753729 0.245368 Mn\n0.754545 0.499448 0.500353 Co\n0.251429 0.496383 0.500997 Co\n0.375627 0.245639 0.758833 Co\n0.128342 0.751859 0.246590 Co\n0.864194 0.245457 0.758632 Co\n0.767900 0.235201 0.995550 O\n0.514400 0.741580 0.481977 O\n0.375615 0.972961 0.251296 O\n0.127055 0.477673 0.742614 O\n0.016009 0.732884 0.483109 O\n0.625156 0.495025 0.745592 O\n0.235118 0.234308 0.996597 O\n0.878877 0.979177 0.238711 O\n0.493641 0.270164 0.500029 O\n0.229227 0.764661 0.015618 O\n0.115125 0.997649 0.770178 O\n0.872617 0.527902 0.254241 O\n0.754950 0.764369 0.016015 O\n0.378560 0.528217 0.247779 O\n0.994307 0.263092 0.502180 O\n0.627087 0.022676 0.743867 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
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"updated_at": "2021-11-28T01:39:09.927000Z",
"spacegroup": 1
},
{
"id": "mp-1176313",
"created_at": "2022-09-04T14:44:30.338782Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n11.476234 0.000000 0.000000\n0.000000 5.155108 0.000000\n0.000000 1.884078 4.824545\nLi Mn Co O\n9 2 5 16\ndirect\n0.873119 0.000000 0.500000 Li\n0.748572 0.500000 0.500000 Li\n0.621211 0.000000 0.500000 Li\n0.501200 0.500000 0.500000 Li\n0.380457 0.000000 0.500000 Li\n0.251994 0.500000 0.500000 Li\n0.124947 0.000000 0.500000 Li\n0.996875 0.500000 0.500000 Li\n0.501041 0.000000 0.000000 Li\n0.996625 0.000000 0.000000 Mn\n0.254787 0.000000 0.000000 Mn\n0.873694 0.500000 0.000000 Co\n0.747095 0.000000 0.000000 Co\n0.627717 0.500000 0.000000 Co\n0.384147 0.500000 0.000000 Co\n0.121526 0.500000 0.000000 Co\n0.871702 0.772554 0.226012 O\n0.749978 0.280536 0.226762 O\n0.631543 0.744785 0.206594 O\n0.508199 0.282567 0.235587 O\n0.365673 0.754597 0.229999 O\n0.249401 0.240348 0.220178 O\n0.124627 0.763941 0.223310 O\n0.996372 0.275566 0.240108 O\n0.871702 0.227446 0.773988 O\n0.749978 0.719464 0.773238 O\n0.631543 0.255215 0.793406 O\n0.508199 0.717433 0.764413 O\n0.365673 0.245403 0.770001 O\n0.249401 0.759652 0.779822 O\n0.124627 0.236059 0.776690 O\n0.996372 0.724434 0.759892 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
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"volume": 285.4259956605924,
"volume_molar": 5.371486007597614,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.29900982,
"energy_per_atom": -6.509344056875,
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"updated_at": "2021-11-28T01:36:44.733000Z",
"spacegroup": 3
},
{
"id": "mp-1224699",
"created_at": "2022-09-04T14:44:06.015664Z",
"structure_string": "Mg1 P2 O10\n1.0\n-6.228113 0.124903 -6.053564\n6.353016 -6.353016 0.000000\n-6.363393 -6.363393 0.285552\nMg P O\n1 2 10\ndirect\n0.002045 0.001023 0.001087 Mg\n0.330123 0.665062 0.963494 P\n0.433490 0.716745 0.637535 P\n0.682920 0.841460 0.160115 O\n0.999081 0.159970 0.155289 O\n0.999081 0.839110 0.155289 O\n0.321220 0.160610 0.837031 O\n0.001104 0.844866 0.843922 O\n0.001104 0.156238 0.843922 O\n0.244563 0.622281 0.153617 O\n0.668035 0.834018 0.504839 O\n0.378617 0.823689 0.841930 O\n0.378617 0.554929 0.841930 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 0.816948405896383,
"density_atomic": 0.02597280026728638,
"volume": 500.52361956419224,
"volume_molar": 23.1863360824635,
"formula_full": "Mg1 P2 O10",
"formula_reduced": "Mg(PO5)2",
"formula_anonymous": "AB2C10",
"energy": -68.33390793,
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"updated_at": "2021-11-28T01:36:33.540000Z",
"spacegroup": 8
},
{
"id": "mp-1290471",
"created_at": "2022-09-04T14:39:34.884907Z",
"structure_string": "Li8 Ni6 Bi2 O16\n1.0\n-5.227984 -1.585816 2.608946\n-1.782983 -10.049580 -2.570603\n5.233124 -1.595223 2.591975\nLi Ni Bi O\n8 6 2 16\ndirect\n0.500168 0.750176 0.749665 Li\n0.500235 0.250162 0.249650 Li\n0.000124 0.250292 0.750648 Li\n0.999196 0.750237 0.249618 Li\n0.520022 0.486707 0.521713 Li\n0.480758 0.012797 0.978777 Li\n0.008619 0.512754 0.006575 Li\n0.991453 0.986688 0.493244 Li\n0.999704 0.250031 0.249684 Ni\n0.000290 0.749891 0.749903 Ni\n0.501916 0.000375 0.502309 Ni\n0.500185 0.249795 0.749702 Ni\n0.499869 0.749983 0.250056 Ni\n0.497204 0.500512 0.997640 Ni\n0.003927 0.999849 0.003815 Bi\n0.996403 0.499852 0.496296 Bi\n0.273801 0.137794 0.623365 O\n0.238868 0.637814 0.088353 O\n0.725412 0.362160 0.876774 O\n0.760959 0.862137 0.412479 O\n0.751348 0.625320 0.623309 O\n0.751481 0.125318 0.123386 O\n0.255437 0.877527 0.374599 O\n0.259246 0.372002 0.865521 O\n0.762597 0.871948 0.868969 O\n0.747891 0.377585 0.367010 O\n0.236639 0.628437 0.630021 O\n0.252795 0.122204 0.133741 O\n0.744169 0.622230 0.125113 O\n0.741562 0.128339 0.634921 O\n0.249080 0.874527 0.876816 O\n0.248642 0.374557 0.376328 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Ni",
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"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.6793992142778436,
"density_atomic": 0.10118606312101475,
"volume": 316.24908621782424,
"volume_molar": 5.951551601328481,
"formula_full": "Li8 Ni6 Bi2 O16",
"formula_reduced": "Li4Ni3BiO8",
"formula_anonymous": "AB3C4D8",
"energy": -188.58931456,
"energy_per_atom": -5.89341608,
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"updated_at": "2021-11-28T01:34:35.002000Z",
"spacegroup": 15
},
{
"id": "mp-1398106",
"created_at": "2022-09-04T14:47:11.220704Z",
"structure_string": "Ca2 Mn2 F8\n1.0\n-2.724260 2.724260 5.425154\n2.724260 -2.724260 5.425154\n2.724260 2.724260 -5.425154\nCa Mn F\n2 2 8\ndirect\n0.750000 0.750000 0.000000 Ca\n0.250000 0.250000 0.000000 Ca\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.911377 0.411377 0.074177 F\n0.662801 0.162801 0.074177 F\n0.088623 0.588623 0.925823 F\n0.588623 0.662801 0.500000 F\n0.337199 0.837199 0.925823 F\n0.837199 0.911377 0.500000 F\n0.411377 0.337199 0.500000 F\n0.162801 0.088623 0.500000 F\n",
"nsites": 12,
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"elements": [
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"Mn",
"F"
],
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"density": 3.526391788487851,
"density_atomic": 0.07450957333891878,
"volume": 161.05312998392932,
"volume_molar": 8.082371821681658,
"formula_full": "Ca2 Mn2 F8",
"formula_reduced": "CaMnF4",
"formula_anonymous": "ABC4",
"energy": -80.38808659,
"energy_per_atom": -6.699007215833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:58.742000Z",
"spacegroup": 140
},
{
"id": "mp-1174282",
"created_at": "2022-09-04T14:41:36.169183Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n1.439101 4.904392 0.000000\n-1.439101 4.904392 0.000000\n0.000000 2.783695 12.756659\nLi Mn Co O\n6 3 1 10\ndirect\n0.304145 0.304145 0.909215 Li\n0.900718 0.900718 0.692398 Li\n0.494182 0.494182 0.495737 Li\n0.100313 0.100313 0.289162 Li\n0.698928 0.698928 0.112391 Li\n0.399682 0.399682 0.201338 Li\n0.007082 0.007082 0.012904 Mn\n0.796220 0.796220 0.390570 Mn\n0.602873 0.602873 0.799956 Mn\n0.194628 0.194628 0.595046 Co\n0.374075 0.374075 0.044988 O\n0.969184 0.969184 0.856202 O\n0.552344 0.552344 0.643836 O\n0.161889 0.161889 0.444153 O\n0.748045 0.748045 0.261840 O\n0.238632 0.238632 0.750651 O\n0.835461 0.835461 0.541869 O\n0.428682 0.428682 0.355171 O\n0.050953 0.050953 0.141841 O\n0.641962 0.641962 0.960730 O\n",
"nsites": 20,
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],
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"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
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"updated_at": "2021-11-28T01:35:29.299000Z",
"spacegroup": 8
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{
"id": "mp-510642",
"created_at": "2022-09-04T14:43:53.756531Z",
"structure_string": "Cu2 Ni4 P4 O16\n1.0\n9.578486 0.000000 0.000000\n0.000000 4.730460 0.000000\n0.000000 4.675059 6.472692\nCu Ni P O\n2 4 4 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.625587 0.174848 0.851807 Ni\n0.125587 0.825152 0.648193 Ni\n0.374413 0.825152 0.148193 Ni\n0.874413 0.174848 0.351807 Ni\n0.823752 0.660414 0.850336 P\n0.323752 0.339586 0.649664 P\n0.176248 0.339586 0.149664 P\n0.676248 0.660414 0.350336 P\n0.888841 0.612699 0.046098 O\n0.388841 0.387301 0.453902 O\n0.111159 0.387301 0.953902 O\n0.611159 0.612699 0.546098 O\n0.672644 0.784799 0.825252 O\n0.172644 0.215201 0.674748 O\n0.327356 0.215201 0.174748 O\n0.827356 0.784799 0.325252 O\n0.917569 0.916067 0.660010 O\n0.417569 0.083933 0.839990 O\n0.324241 0.701777 0.614873 O\n0.824241 0.298223 0.885127 O\n0.675759 0.298223 0.385127 O\n0.175759 0.701777 0.114873 O\n0.582431 0.916067 0.160010 O\n0.082431 0.083933 0.339990 O\n",
"nsites": 26,
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"volume": 293.28184865265973,
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"formula_full": "Cu2 Ni4 P4 O16",
"formula_reduced": "CuNi2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -184.84095722,
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"updated_at": "2021-11-28T01:36:12.828000Z",
"spacegroup": 14
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{
"id": "mp-1341944",
"created_at": "2022-09-04T14:48:12.679784Z",
"structure_string": "Ca4 Ta2 Fe2 O12\n1.0\n7.812092 0.000000 0.000000\n0.000000 5.480289 0.000000\n0.000000 0.033659 5.655162\nCa Ta Fe O\n4 2 2 12\ndirect\n0.750000 0.991199 0.042050 Ca\n0.750000 0.512202 0.565214 Ca\n0.250000 0.487798 0.434786 Ca\n0.250000 0.008801 0.957950 Ca\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.451184 0.196290 0.210992 O\n0.545776 0.708775 0.302930 O\n0.548816 0.803710 0.789008 O\n0.045776 0.291225 0.697070 O\n0.250000 0.907920 0.529245 O\n0.454224 0.291225 0.697070 O\n0.954224 0.708775 0.302930 O\n0.048816 0.196290 0.210992 O\n0.750000 0.408699 0.972034 O\n0.951184 0.803710 0.789008 O\n0.250000 0.591301 0.027966 O\n0.750000 0.092080 0.470755 O\n",
"nsites": 20,
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"elements": [
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"volume": 242.11174671623556,
"volume_molar": 7.290155091873192,
"formula_full": "Ca4 Ta2 Fe2 O12",
"formula_reduced": "Ca2TaFeO6",
"formula_anonymous": "ABC2D6",
"energy": -168.78459796,
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{
"id": "mp-1174696",
"created_at": "2022-09-04T14:42:07.949670Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n4.989988 0.000000 0.000000\n1.569084 4.844116 0.000000\n2.407628 0.117713 10.315913\nLi Mn Co O\n8 2 4 14\ndirect\n0.074479 0.499706 0.853220 Li\n0.638252 0.498667 0.721051 Li\n0.198413 0.508440 0.580697 Li\n0.783444 0.501135 0.434441 Li\n0.366818 0.495092 0.283099 Li\n0.932911 0.499762 0.135097 Li\n0.502327 0.504833 0.989567 Li\n0.562478 0.005098 0.860765 Li\n0.997379 0.003354 0.997672 Mn\n0.866302 0.991922 0.282508 Mn\n0.132311 0.006166 0.721792 Co\n0.709889 0.005768 0.579780 Co\n0.291894 0.993386 0.431284 Co\n0.432161 0.997846 0.141328 Co\n0.737256 0.784280 0.011766 O\n0.279862 0.772612 0.869179 O\n0.893025 0.771307 0.708891 O\n0.462621 0.768681 0.566754 O\n0.037640 0.766569 0.415690 O\n0.616299 0.770892 0.279008 O\n0.169855 0.781457 0.143228 O\n0.384634 0.235603 0.707561 O\n0.964943 0.234566 0.564939 O\n0.566893 0.216888 0.414566 O\n0.124262 0.210046 0.281086 O\n0.692792 0.213608 0.144421 O\n0.243264 0.222872 0.013136 O\n0.837595 0.239445 0.867476 O\n",
"nsites": 28,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.162906620711718,
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"volume": 249.3570816396103,
"volume_molar": 5.363083732630517,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -183.48140606,
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"spacegroup": 1
},
{
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},
{
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"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.925589 0.000579 2.989180\n-4.012329 6.375158 0.586583\n-6.020841 -0.003660 4.565733\nMn V H O F\n2 2 8 4 10\ndirect\n0.999995 0.999998 0.000003 Mn\n0.499991 0.499988 0.499996 Mn\n0.000000 0.500001 0.000000 V\n0.000001 0.000001 0.500000 V\n0.475935 0.193207 0.990886 H\n0.791850 0.306792 0.509117 H\n0.524061 0.009118 0.806792 H\n0.208158 0.490887 0.693206 H\n0.524066 0.806795 0.009114 H\n0.208151 0.693209 0.490883 H\n0.475940 0.990883 0.193208 H\n0.791843 0.509114 0.306794 H\n0.373531 0.070572 0.070556 O\n0.732408 0.429443 0.429427 O\n0.626470 0.929429 0.929444 O\n0.267593 0.570558 0.570572 O\n0.928542 0.249887 0.250112 F\n0.071460 0.750114 0.749888 F\n0.077381 0.911936 0.337185 F\n0.328117 0.588068 0.162652 F\n0.922625 0.662666 0.088062 F\n0.671726 0.837201 0.411928 F\n0.922621 0.088065 0.662816 F\n0.671884 0.411933 0.837348 F\n0.077376 0.337335 0.911938 F\n0.328275 0.162801 0.588072 F\n",
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"formula_full": "Mn2 V2 H8 O4 F10",
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"updated_at": "2021-11-28T01:35:30.448000Z",
"spacegroup": 74
},
{
"id": "mp-1283489",
"created_at": "2022-09-04T14:44:09.719005Z",
"structure_string": "V6 O8 F4\n1.0\n2.499488 -1.422914 4.289197\n7.794100 1.223271 -4.326905\n-0.319288 3.564754 4.337743\nV O F\n6 8 4\ndirect\n0.972507 0.690122 0.060272 V\n0.289040 0.583598 0.430043 V\n0.804090 0.098186 0.414210 V\n0.474253 0.178075 0.041146 V\n0.481448 0.832822 0.015811 V\n0.002590 0.336789 0.982032 V\n0.228521 0.379445 0.207165 O\n0.724254 0.886995 0.240831 O\n0.739962 0.210507 0.233557 O\n0.220779 0.714265 0.242262 O\n0.740231 0.546095 0.198073 O\n0.209875 0.040016 0.216993 O\n0.268136 0.745402 0.780024 O\n0.811137 0.230855 0.746915 O\n0.239637 0.460187 0.733982 F\n0.720198 0.952914 0.776481 F\n0.815622 0.643093 0.756772 F\n0.335746 0.143091 0.731872 F\n",
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"formula_full": "V6 O8 F4",
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"updated_at": "2021-11-28T01:36:29.267000Z",
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}
]
}