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{
"id": "mp-1211476",
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{
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"structure_string": "Ag2 Pd2 I6 O18\n1.0\n7.266428 -0.001216 1.746512\n0.256816 7.319563 3.680183\n0.009706 0.069370 8.787160\nAg Pd I O\n2 2 6 18\ndirect\n0.318162 0.174134 0.161387 Ag\n0.681838 0.825866 0.838613 Ag\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.278857 0.206010 0.602569 I\n0.721143 0.793990 0.397431 I\n0.251274 0.645424 0.767013 I\n0.748726 0.354576 0.232987 I\n0.694310 0.283477 0.785651 I\n0.305690 0.716523 0.214349 I\n0.139663 0.222728 0.442827 O\n0.860337 0.777272 0.557173 O\n0.078286 0.221897 0.771837 O\n0.921714 0.778103 0.228163 O\n0.315744 0.448330 0.507724 O\n0.684256 0.551670 0.492276 O\n0.090768 0.857914 0.729759 O\n0.909232 0.142086 0.270241 O\n0.215265 0.559832 0.000995 O\n0.784735 0.440168 0.999005 O\n0.468840 0.767169 0.685623 O\n0.531160 0.232831 0.314377 O\n0.728411 0.067023 0.986740 O\n0.271589 0.932977 0.013260 O\n0.669939 0.163626 0.659171 O\n0.330061 0.836374 0.340829 O\n0.449174 0.323437 0.862995 O\n0.550826 0.676563 0.137005 O\n",
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"formula_full": "Ag2 Pd2 I6 O18",
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{
"id": "mp-1185063",
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"structure_string": "K1 Pm3\n1.0\n-2.632583 2.632583 5.498331\n2.632583 -2.632583 5.498331\n2.632583 2.632583 -5.498331\nK Pm\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n",
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{
"id": "mp-1206993",
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"structure_string": "Nd1 Al2 Si2\n1.0\n2.118060 -3.668588 0.000000\n2.118060 3.668588 0.000000\n0.000000 0.000000 6.809817\nNd Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.333333 0.666667 0.640228 Al\n0.666667 0.333333 0.359772 Al\n0.333333 0.666667 0.268223 Si\n0.666667 0.333333 0.731777 Si\n",
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{
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"created_at": "2022-09-04T14:41:11.000604Z",
"structure_string": "Tc1 Ni1 W1\n1.0\n0.000000 2.917764 2.917764\n2.917764 0.000000 2.917764\n2.917764 2.917764 0.000000\nTc Ni W\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 W\n",
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"volume": 49.67987338991529,
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"spacegroup": 216
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{
"id": "mp-752557",
"created_at": "2022-09-04T14:41:11.006060Z",
"structure_string": "Li2 Mn1 F6\n1.0\n2.464985 -4.269479 0.000000\n2.464985 4.269479 0.000000\n0.000000 0.000000 4.435675\nLi Mn F\n2 1 6\ndirect\n0.333333 0.666667 0.500000 Li\n0.666667 0.333333 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.692123 0.240255 F\n0.000000 0.307877 0.759745 F\n0.307877 0.307877 0.240255 F\n0.307877 0.000000 0.759745 F\n0.692123 0.692123 0.759745 F\n0.692123 0.000000 0.240255 F\n",
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"formula_full": "Li2 Mn1 F6",
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"energy": -50.02164701,
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{
"id": "mp-24336",
"created_at": "2022-09-04T14:41:11.019451Z",
"structure_string": "Mg1 H4 Cl2 O2\n1.0\n4.240772 4.025568 0.000000\n-4.240772 4.025568 0.000000\n0.000000 0.961666 3.576005\nMg H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.400964 0.779941 0.851125 H\n0.220059 0.599036 0.148875 H\n0.599036 0.220059 0.148875 H\n0.779941 0.400964 0.851125 H\n0.226761 0.226761 0.382506 Cl\n0.773239 0.773239 0.617494 Cl\n0.241097 0.758903 0.000000 O\n0.758903 0.241097 0.000000 O\n",
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{
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"structure_string": "Li4 Mn1 Cr5 O12\n1.0\n4.430969 2.565052 0.000000\n-4.430969 2.565052 0.000000\n0.000000 0.025380 10.103155\nLi Mn Cr O\n4 1 5 12\ndirect\n0.847743 0.347156 0.250700 Li\n0.652844 0.152257 0.749300 Li\n0.347156 0.847743 0.250700 Li\n0.152257 0.652844 0.749300 Li\n0.000000 0.000000 0.000000 Mn\n0.834867 0.165133 0.500000 Cr\n0.336569 0.663431 0.000000 Cr\n0.663431 0.336569 0.000000 Cr\n0.165133 0.834867 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.994431 0.327291 0.894880 O\n0.672709 0.005569 0.105120 O\n0.835588 0.492178 0.606848 O\n0.492178 0.835588 0.606848 O\n0.507822 0.164412 0.393152 O\n0.830907 0.830907 0.405403 O\n0.164412 0.507822 0.393152 O\n0.327291 0.994431 0.894880 O\n0.679058 0.679058 0.901309 O\n0.005569 0.672709 0.105120 O\n0.320942 0.320942 0.098691 O\n0.169093 0.169093 0.594597 O\n",
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{
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{
"id": "mp-1037735",
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"structure_string": "Y1 Mg30 V1 O32\n1.0\n8.622251 0.000000 0.000000\n0.000000 8.622251 0.000000\n0.000000 0.000000 8.636474\nY Mg V O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.256886 0.255937 Mg\n0.000000 0.256886 0.744063 Mg\n0.000000 0.743114 0.255937 Mg\n0.000000 0.743114 0.744063 Mg\n0.500000 0.250892 0.250984 Mg\n0.500000 0.250892 0.749016 Mg\n0.500000 0.749108 0.250984 Mg\n0.500000 0.749108 0.749016 Mg\n0.256886 0.000000 0.255937 Mg\n0.256886 0.000000 0.744063 Mg\n0.250892 0.500000 0.250984 Mg\n0.250892 0.500000 0.749016 Mg\n0.743114 0.000000 0.255937 Mg\n0.743114 0.000000 0.744063 Mg\n0.749108 0.500000 0.250984 Mg\n0.749108 0.500000 0.749016 Mg\n0.256407 0.256407 0.000000 Mg\n0.251338 0.251338 0.500000 Mg\n0.256407 0.743593 0.000000 Mg\n0.251338 0.748662 0.500000 Mg\n0.743593 0.256407 0.000000 Mg\n0.748662 0.251338 0.500000 Mg\n0.743593 0.743593 0.000000 Mg\n0.748662 0.748662 0.500000 Mg\n0.000000 0.000000 0.500000 V\n0.259415 0.000000 0.000000 O\n0.255323 0.000000 0.500000 O\n0.251249 0.500000 0.000000 O\n0.250241 0.500000 0.500000 O\n0.740585 0.000000 0.000000 O\n0.744677 0.000000 0.500000 O\n0.748751 0.500000 0.000000 O\n0.749759 0.500000 0.500000 O\n0.249207 0.249207 0.249639 O\n0.249207 0.249207 0.750361 O\n0.249207 0.750793 0.249639 O\n0.249207 0.750793 0.750361 O\n0.750793 0.249207 0.249639 O\n0.750793 0.249207 0.750361 O\n0.750793 0.750793 0.249639 O\n0.750793 0.750793 0.750361 O\n0.000000 0.000000 0.254687 O\n0.000000 0.000000 0.745313 O\n0.000000 0.500000 0.250958 O\n0.000000 0.500000 0.749042 O\n0.500000 0.000000 0.250958 O\n0.500000 0.000000 0.749042 O\n0.500000 0.500000 0.249945 O\n0.500000 0.500000 0.750055 O\n0.000000 0.259415 0.000000 O\n0.000000 0.255323 0.500000 O\n0.000000 0.740585 0.000000 O\n0.000000 0.744677 0.500000 O\n0.500000 0.251249 0.000000 O\n0.500000 0.250241 0.500000 O\n0.500000 0.748751 0.000000 O\n0.500000 0.749759 0.500000 O\n",
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{
"id": "mp-18190",
"created_at": "2022-09-04T14:41:10.941495Z",
"structure_string": "Ca1 Cu3 Sn4 O12\n1.0\n-3.883339 3.883339 3.883339\n3.883339 -3.883339 3.883339\n3.883339 3.883339 -3.883339\nCa Cu Sn O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.307142 0.137560 0.830417 O\n0.692858 0.862440 0.169583 O\n0.692858 0.523275 0.830417 O\n0.476725 0.169583 0.307142 O\n0.169583 0.307142 0.476725 O\n0.830417 0.307142 0.137560 O\n0.862440 0.169583 0.692858 O\n0.830417 0.692858 0.523275 O\n0.307142 0.476725 0.169583 O\n0.523275 0.830417 0.692858 O\n0.169583 0.692858 0.862440 O\n0.137560 0.830417 0.307142 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Sn",
"O"
],
"chemical_system": "Ca-Cu-O-Sn",
"density": 6.362550811157278,
"density_atomic": 0.0853795951611379,
"volume": 234.24800694186672,
"volume_molar": 7.053372352766893,
"formula_full": "Ca1 Cu3 Sn4 O12",
"formula_reduced": "CaCu3(SnO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -126.50837574,
"energy_per_atom": -6.325418787,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.26437574,
"band_gap": 0.3997000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0033829,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.829000Z",
"spacegroup": 204
},
{
"id": "mp-1246578",
"created_at": "2022-09-04T14:41:10.941377Z",
"structure_string": "Sr6 Ni2 N6\n1.0\n7.542115 0.001164 0.000000\n-3.770050 6.530636 0.000000\n0.000000 0.000000 5.383988\nSr Ni N\n6 2 6\ndirect\n0.916222 0.636105 0.250000 Sr\n0.719829 0.083759 0.250000 Sr\n0.363859 0.280054 0.250000 Sr\n0.083778 0.363895 0.750000 Sr\n0.280171 0.916241 0.750000 Sr\n0.636141 0.719946 0.750000 Sr\n0.666703 0.333360 0.750000 Ni\n0.333297 0.666640 0.250000 Ni\n0.890931 0.584625 0.750000 N\n0.693733 0.109148 0.750000 N\n0.415365 0.306218 0.750000 N\n0.109069 0.415375 0.250000 N\n0.306267 0.890852 0.250000 N\n0.584635 0.693782 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"Ni",
"N"
],
"chemical_system": "N-Ni-Sr",
"density": 4.552814032558415,
"density_atomic": 0.052788173168153,
"volume": 265.21092054850976,
"volume_molar": 11.408124961659302,
"formula_full": "Sr6 Ni2 N6",
"formula_reduced": "Sr3NiN3",
"formula_anonymous": "AB3C3",
"energy": -79.79897706,
"energy_per_atom": -5.699926932857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.63297706,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2828152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.854000Z",
"spacegroup": 176
}
]
}