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{
"id": "mp-757991",
"created_at": "2022-09-04T14:41:02.042747Z",
"structure_string": "Li8 Cr4 Co12 O32\n1.0\n8.073199 0.000000 0.000000\n0.000000 8.073199 0.000000\n0.000000 0.000000 8.073199\nLi Cr Co O\n8 4 12 32\ndirect\n0.750246 0.249754 0.749754 Li\n0.499754 0.500246 0.000246 Li\n0.999754 0.999754 0.999754 Li\n0.250246 0.250246 0.250246 Li\n0.749754 0.750246 0.249754 Li\n0.000246 0.499754 0.500246 Li\n0.500246 0.000246 0.499754 Li\n0.249754 0.749754 0.750246 Li\n0.375000 0.125000 0.875000 Cr\n0.875000 0.375000 0.125000 Cr\n0.125000 0.875000 0.375000 Cr\n0.625000 0.625000 0.625000 Cr\n0.125000 0.377904 0.872096 Co\n0.877904 0.627904 0.875000 Co\n0.627904 0.875000 0.877904 Co\n0.127904 0.625000 0.122096 Co\n0.377904 0.872096 0.125000 Co\n0.625000 0.122096 0.127904 Co\n0.375000 0.622096 0.372096 Co\n0.622096 0.372096 0.375000 Co\n0.872096 0.125000 0.377904 Co\n0.372096 0.375000 0.622096 Co\n0.122096 0.127904 0.625000 Co\n0.875000 0.877904 0.627904 Co\n0.360937 0.362861 0.857573 O\n0.137139 0.142427 0.860937 O\n0.861561 0.861561 0.861561 O\n0.889063 0.392427 0.887139 O\n0.642427 0.639063 0.862861 O\n0.111561 0.611561 0.888439 O\n0.392427 0.887139 0.889063 O\n0.612861 0.110937 0.892427 O\n0.112861 0.389063 0.107573 O\n0.892427 0.612861 0.110937 O\n0.611561 0.888439 0.111561 O\n0.142427 0.860937 0.137139 O\n0.389063 0.107573 0.112861 O\n0.361561 0.638439 0.138439 O\n0.637139 0.357573 0.139063 O\n0.860937 0.137139 0.142427 O\n0.139063 0.637139 0.357573 O\n0.362861 0.857573 0.360937 O\n0.638439 0.138439 0.361561 O\n0.610937 0.607573 0.387139 O\n0.857573 0.360937 0.362861 O\n0.388439 0.388439 0.388439 O\n0.107573 0.112861 0.389063 O\n0.887139 0.889063 0.392427 O\n0.387139 0.610937 0.607573 O\n0.607573 0.387139 0.610937 O\n0.888439 0.111561 0.611561 O\n0.357573 0.139063 0.637139 O\n0.110937 0.892427 0.612861 O\n0.138439 0.361561 0.638439 O\n0.862861 0.642427 0.639063 O\n0.639063 0.862861 0.642427 O\n",
"nsites": 56,
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"elements": [
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"Cr",
"Co",
"O"
],
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"density": 4.679106539015115,
"density_atomic": 0.1064268121640798,
"volume": 526.1831944535177,
"volume_molar": 5.65848082597417,
"formula_full": "Li8 Cr4 Co12 O32",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -390.21496213,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:10.294000Z",
"spacegroup": 212
},
{
"id": "mp-1222790",
"created_at": "2022-09-04T14:41:02.063349Z",
"structure_string": "La1 Nd1 C4\n1.0\n3.894824 0.000000 0.000000\n0.000000 3.894824 0.000000\n0.000000 0.000000 6.526229\nLa Nd C\n1 1 4\ndirect\n0.500000 0.500000 0.500000 La\n0.000000 0.000000 0.000000 Nd\n0.000000 0.000000 0.599326 C\n0.500000 0.500000 0.099347 C\n0.500000 0.500000 0.900653 C\n0.000000 0.000000 0.400674 C\n",
"nsites": 6,
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"elements": [
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"Nd",
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],
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"density": 5.555059090193499,
"density_atomic": 0.06060567138549732,
"volume": 99.0006357958733,
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"formula_full": "La1 Nd1 C4",
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"energy": -47.42553012,
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"updated_at": "2021-11-28T01:35:20.484000Z",
"spacegroup": 123
},
{
"id": "mp-1175172",
"created_at": "2022-09-04T14:41:02.120845Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-5.892391 -0.138093 -0.526432\n-2.758580 -0.143907 9.523521\n-1.991931 7.524907 -0.506535\nLi Mn Co O\n14 8 2 24\ndirect\n0.166697 0.000066 0.333369 Li\n0.666637 0.999934 0.333298 Li\n0.878519 0.240743 0.264850 Li\n0.378688 0.240895 0.264559 Li\n0.454646 0.759105 0.402109 Li\n0.954813 0.759256 0.401819 Li\n0.041179 0.243241 0.574586 Li\n0.540213 0.243007 0.574190 Li\n0.792155 0.756759 0.092080 Li\n0.293121 0.756992 0.092477 Li\n0.628614 0.743200 0.750650 Li\n0.129276 0.743371 0.750470 Li\n0.704058 0.256628 0.916196 Li\n0.204719 0.256800 0.916015 Li\n0.993898 0.996592 0.008953 Mn\n0.839440 0.003411 0.657711 Mn\n0.583999 0.499341 0.164167 Mn\n0.249336 0.500660 0.502504 Mn\n0.493867 0.996715 0.009087 Mn\n0.339464 0.003283 0.657576 Mn\n0.084651 0.499152 0.164561 Mn\n0.748682 0.500845 0.502104 Mn\n0.916666 0.500000 0.833333 Co\n0.416666 0.500000 0.833333 Co\n0.179421 0.109127 0.102256 O\n0.679577 0.109165 0.102293 O\n0.653914 0.890872 0.564412 O\n0.153754 0.890835 0.564375 O\n0.789821 0.619467 0.300023 O\n0.289065 0.619494 0.300470 O\n0.043511 0.380532 0.366645 O\n0.544268 0.380506 0.366196 O\n0.855879 0.117906 0.476155 O\n0.355983 0.117625 0.475794 O\n0.477351 0.882375 0.190873 O\n0.977454 0.882094 0.190513 O\n0.455668 0.618086 0.635851 O\n0.955402 0.617556 0.636917 O\n0.877930 0.382443 0.029751 O\n0.377664 0.381914 0.030814 O\n0.020772 0.105213 0.784017 O\n0.520730 0.105224 0.784036 O\n0.312604 0.894776 0.882629 O\n0.812560 0.894787 0.882651 O\n0.622323 0.613905 0.961090 O\n0.123375 0.613099 0.959887 O\n0.709959 0.386901 0.706780 O\n0.211014 0.386096 0.705576 O\n",
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9577569797079297,
"density_atomic": 0.11015952903328145,
"volume": 435.7317103770316,
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"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -330.99190168,
"energy_per_atom": -6.895664618333334,
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"updated_at": "2021-11-28T01:35:24.438000Z",
"spacegroup": 2
},
{
"id": "mp-1104139",
"created_at": "2022-09-04T14:41:02.160879Z",
"structure_string": "Ta5 Ni4 P4\n1.0\n-4.959564 4.959564 1.764068\n4.959564 -4.959564 1.764068\n4.959564 4.959564 -1.764068\nTa Ni P\n5 4 4\ndirect\n0.869573 0.194681 0.064254 Ta\n0.130427 0.805319 0.935746 Ta\n0.194681 0.130427 0.325109 Ta\n0.805319 0.869573 0.674891 Ta\n0.500000 0.500000 0.000000 Ta\n0.610569 0.087522 0.698091 Ni\n0.389431 0.912478 0.301909 Ni\n0.087522 0.389431 0.476952 Ni\n0.912478 0.610569 0.523048 Ni\n0.758382 0.443936 0.202318 P\n0.241618 0.556064 0.797682 P\n0.443936 0.241618 0.685555 P\n0.556064 0.758382 0.314445 P\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ni-P-Ta",
"density": 12.08733128791585,
"density_atomic": 0.07489986607229333,
"volume": 173.56506335341646,
"volume_molar": 8.040255711789166,
"formula_full": "Ta5 Ni4 P4",
"formula_reduced": "Ta5(NiP)4",
"formula_anonymous": "A4B4C5",
"energy": -114.24807277,
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"updated_at": "2021-11-28T01:35:08.593000Z",
"spacegroup": 87
},
{
"id": "mp-1518061",
"created_at": "2022-09-04T14:41:02.162791Z",
"structure_string": "Sr2 In1 Sb1 O6\n1.0\n-0.000000 -4.119701 -4.119701\n4.119701 -0.000000 -4.119701\n4.119701 -4.119701 0.000000\nSr In Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.000000 -0.000000 -0.000000 In\n0.500000 0.500000 0.500000 Sb\n0.741635 0.258365 0.258365 O\n0.258365 0.741635 0.741635 O\n0.741635 0.258365 0.741635 O\n0.258365 0.741635 0.258365 O\n0.741635 0.741635 0.258365 O\n0.258365 0.258365 0.741635 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "In-O-Sb-Sr",
"density": 6.030134832436008,
"density_atomic": 0.07151101027315906,
"volume": 139.83860613633925,
"volume_molar": 8.421277698352348,
"formula_full": "Sr2 In1 Sb1 O6",
"formula_reduced": "Sr2InSbO6",
"formula_anonymous": "ABC2D6",
"energy": -65.23831518,
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"updated_at": "2021-11-28T01:35:10.301000Z",
"spacegroup": 225
},
{
"id": "mp-6236",
"created_at": "2022-09-04T14:41:02.232697Z",
"structure_string": "Na16 Be8 Si8 O32\n1.0\n4.962595 0.000000 0.000000\n0.000000 9.965911 0.000000\n0.000000 0.000000 14.004280\nNa Be Si O\n16 8 8 32\ndirect\n0.971537 0.727835 0.699949 Na\n0.028463 0.272165 0.199949 Na\n0.028463 0.227835 0.699949 Na\n0.971537 0.772165 0.199949 Na\n0.468368 0.732512 0.831068 Na\n0.531632 0.267488 0.331068 Na\n0.531632 0.232512 0.831068 Na\n0.468368 0.767488 0.331068 Na\n0.477923 0.996990 0.957788 Na\n0.007877 0.010749 0.074488 Na\n0.992123 0.989251 0.574488 Na\n0.992123 0.510749 0.074488 Na\n0.522077 0.003010 0.457788 Na\n0.477923 0.503010 0.457788 Na\n0.522077 0.496990 0.957788 Na\n0.007877 0.489251 0.574488 Na\n0.992975 0.768222 0.449724 Be\n0.007025 0.231778 0.949724 Be\n0.007025 0.268222 0.449724 Be\n0.992975 0.731778 0.949724 Be\n0.473577 0.986298 0.705441 Be\n0.526423 0.013702 0.205441 Be\n0.526423 0.486298 0.705441 Be\n0.473577 0.513702 0.205441 Be\n0.974317 0.983209 0.825730 Si\n0.490912 0.766116 0.080002 Si\n0.509088 0.233884 0.580002 Si\n0.509088 0.266116 0.080002 Si\n0.490912 0.733884 0.580002 Si\n0.974317 0.516791 0.325730 Si\n0.025683 0.483209 0.825730 Si\n0.025683 0.016791 0.325730 Si\n0.119763 0.913844 0.412154 O\n0.703417 0.511125 0.804105 O\n0.296583 0.488875 0.304105 O\n0.296583 0.011125 0.804105 O\n0.703417 0.988875 0.304105 O\n0.202008 0.513160 0.727997 O\n0.797992 0.486840 0.227997 O\n0.797992 0.013160 0.727997 O\n0.202008 0.986840 0.227997 O\n0.620483 0.592950 0.620930 O\n0.379517 0.407050 0.120930 O\n0.379517 0.092950 0.620930 O\n0.620483 0.907050 0.120930 O\n0.119763 0.586156 0.912154 O\n0.880237 0.413844 0.412154 O\n0.880237 0.086156 0.912154 O\n0.226866 0.692679 0.514620 O\n0.773134 0.307321 0.014620 O\n0.773134 0.192679 0.514620 O\n0.226866 0.807321 0.014620 O\n0.724292 0.691821 0.015062 O\n0.275708 0.308179 0.515062 O\n0.275708 0.191821 0.015062 O\n0.724292 0.808179 0.515062 O\n0.914542 0.826145 0.857101 O\n0.085458 0.173855 0.357101 O\n0.085458 0.326145 0.857101 O\n0.914542 0.673855 0.357101 O\n0.402758 0.669132 0.169840 O\n0.597242 0.169132 0.169840 O\n0.597242 0.330868 0.669840 O\n0.402758 0.830868 0.669840 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.8209201185268036,
"density_atomic": 0.09240454874694004,
"volume": 692.606596405454,
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"formula_full": "Na16 Be8 Si8 O32",
"formula_reduced": "Na2BeSiO4",
"formula_anonymous": "ABC2D4",
"energy": -432.06765537,
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"updated_at": "2021-11-28T01:34:56.735000Z",
"spacegroup": 29
},
{
"id": "mp-1222766",
"created_at": "2022-09-04T14:41:01.977371Z",
"structure_string": "Mn16 Ge24 Pd32\n1.0\n0.000000 -3.175744 0.000000\n-6.962670 0.000000 0.002217\n0.015888 0.000000 -49.886215\nMn Ge Pd\n16 24 32\ndirect\n0.250000 0.487781 0.263250 Mn\n0.250000 0.486975 0.596473 Mn\n0.250000 0.486972 0.929822 Mn\n0.250000 0.987738 0.236764 Mn\n0.250000 0.988240 0.569931 Mn\n0.250000 0.988265 0.903277 Mn\n0.750000 0.512627 0.070064 Mn\n0.750000 0.512814 0.403411 Mn\n0.750000 0.512647 0.736723 Mn\n0.750000 0.012834 0.096644 Mn\n0.750000 0.012809 0.429924 Mn\n0.750000 0.012841 0.763315 Mn\n0.250000 0.395505 0.188171 Mn\n0.250000 0.395406 0.521513 Mn\n0.250000 0.395265 0.854844 Mn\n0.250000 0.895680 0.311817 Mn\n0.750000 0.300172 0.227876 Ge\n0.750000 0.299955 0.561239 Ge\n0.750000 0.299980 0.894578 Ge\n0.750000 0.800126 0.272134 Ge\n0.750000 0.799558 0.605402 Ge\n0.750000 0.799560 0.938736 Ge\n0.250000 0.700635 0.105377 Ge\n0.250000 0.700585 0.438716 Ge\n0.250000 0.700607 0.772042 Ge\n0.250000 0.200653 0.061277 Ge\n0.250000 0.200584 0.394611 Ge\n0.250000 0.200626 0.727939 Ge\n0.250000 0.251834 0.316199 Ge\n0.250000 0.254630 0.649578 Ge\n0.250000 0.254622 0.982914 Ge\n0.250000 0.751943 0.183816 Ge\n0.250000 0.751999 0.517123 Ge\n0.250000 0.752096 0.850462 Ge\n0.750000 0.745419 0.017077 Ge\n0.750000 0.746090 0.350563 Ge\n0.750000 0.745417 0.683743 Ge\n0.750000 0.246002 0.149454 Ge\n0.750000 0.246069 0.482739 Ge\n0.750000 0.245987 0.816083 Ge\n0.750000 0.039472 0.191595 Pd\n0.750000 0.039487 0.524919 Pd\n0.750000 0.039474 0.858258 Pd\n0.750000 0.539429 0.308400 Pd\n0.750000 0.537102 0.641823 Pd\n0.750000 0.537125 0.975159 Pd\n0.250000 0.964068 0.141882 Pd\n0.250000 0.964068 0.475226 Pd\n0.250000 0.964149 0.808547 Pd\n0.250000 0.462907 0.024826 Pd\n0.250000 0.464041 0.358112 Pd\n0.250000 0.462916 0.691495 Pd\n0.750000 0.168009 0.276325 Pd\n0.750000 0.169618 0.609746 Pd\n0.750000 0.169608 0.943077 Pd\n0.750000 0.667935 0.223655 Pd\n0.750000 0.667684 0.556946 Pd\n0.750000 0.667650 0.890272 Pd\n0.250000 0.830624 0.056862 Pd\n0.250000 0.830149 0.390214 Pd\n0.250000 0.830598 0.723535 Pd\n0.250000 0.330082 0.109817 Pd\n0.250000 0.330168 0.443118 Pd\n0.250000 0.330041 0.776474 Pd\n0.250000 0.896639 0.645257 Pd\n0.250000 0.896634 0.978593 Pd\n0.750000 0.603424 0.145382 Pd\n0.750000 0.603524 0.478754 Pd\n0.750000 0.603472 0.812054 Pd\n0.750000 0.103433 0.021394 Pd\n0.750000 0.103505 0.354598 Pd\n0.750000 0.103418 0.688061 Pd\n",
"nsites": 72,
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"elements": [
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],
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"density": 9.074166662767567,
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"formula_full": "Mn16 Ge24 Pd32",
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"energy": -450.10790753,
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"updated_at": "2021-11-28T01:35:23.520000Z",
"spacegroup": 6
},
{
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