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{
"id": "mp-1206811",
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{
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"structure_string": "Li4 Ga4 Ge2 S12\n1.0\n0.000000 6.166453 11.519047\n3.444229 0.000000 11.519047\n3.444229 6.166453 0.000000\nLi Ga Ge S\n4 4 2 12\ndirect\n0.108235 0.987894 0.224522 Li\n0.679349 0.224522 0.987894 Li\n0.262106 0.141765 0.570651 Li\n0.025478 0.570651 0.141765 Li\n0.719108 0.550582 0.550180 Ga\n0.180131 0.550180 0.550582 Ga\n0.699418 0.530892 0.069869 Ga\n0.699820 0.069869 0.530892 Ga\n0.659321 0.840679 0.840679 Ge\n0.409321 0.590679 0.590679 Ge\n0.450476 0.901679 0.154734 S\n0.664270 0.791811 0.535638 S\n0.095266 0.756889 0.799524 S\n0.458189 0.585730 0.241719 S\n0.493111 0.154734 0.901679 S\n0.944612 0.318216 0.180186 S\n0.008281 0.535638 0.791811 S\n0.348321 0.799524 0.756889 S\n0.714362 0.241719 0.585730 S\n0.931784 0.305388 0.693014 S\n0.556986 0.180186 0.318216 S\n0.069814 0.693014 0.305388 S\n",
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"formula_full": "Li4 Ga4 Ge2 S12",
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"spacegroup": 43
},
{
"id": "mp-1025540",
"created_at": "2022-09-04T14:45:09.648357Z",
"structure_string": "Mn1 Cu2 Si1 Te4\n1.0\n-3.039207 3.039207 5.964996\n3.039207 -3.039207 5.964996\n3.039207 3.039207 -5.964996\nMn Cu Si Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Si\n0.391335 0.868992 0.000000 Te\n0.868992 0.391335 0.000000 Te\n0.131008 0.131008 0.522343 Te\n0.608665 0.608665 0.477657 Te\n",
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"formula_full": "Mn1 Cu2 Si1 Te4",
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{
"id": "mp-556231",
"created_at": "2022-09-04T14:45:09.651877Z",
"structure_string": "In4 Ga2 Bi2 S12\n1.0\n3.842812 0.000000 0.000000\n0.000000 11.382245 0.000000\n0.000000 5.609891 11.132525\nIn Ga Bi S\n4 2 2 12\ndirect\n0.250000 0.257739 0.776294 In\n0.750000 0.742261 0.223706 In\n0.750000 0.948894 0.643142 In\n0.250000 0.051106 0.356858 In\n0.250000 0.831562 0.906322 Ga\n0.750000 0.168438 0.093678 Ga\n0.750000 0.589905 0.612417 Bi\n0.250000 0.410095 0.387583 Bi\n0.750000 0.961877 0.264473 S\n0.250000 0.844631 0.567656 S\n0.750000 0.358792 0.603307 S\n0.250000 0.261646 0.131501 S\n0.750000 0.738354 0.868499 S\n0.250000 0.038123 0.735527 S\n0.250000 0.641208 0.396693 S\n0.750000 0.142938 0.922947 S\n0.250000 0.857062 0.077053 S\n0.750000 0.155369 0.432344 S\n0.250000 0.486606 0.778590 S\n0.750000 0.513394 0.221410 S\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Bi-Ga-In-S",
"density": 4.779238300002442,
"density_atomic": 0.04107326705307927,
"volume": 486.9347250646963,
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"formula_full": "In4 Ga2 Bi2 S12",
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},
{
"id": "mp-974948",
"created_at": "2022-09-04T14:45:09.653556Z",
"structure_string": "Rb3 In1\n1.0\n6.189033 0.000000 0.000000\n0.000000 6.189033 0.000000\n0.000000 0.000000 6.189033\nRb In\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.000000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 In\n",
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"elements": [
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"spacegroup": 221
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{
"id": "mp-21512",
"created_at": "2022-09-04T14:45:09.665953Z",
"structure_string": "Ta8 Cr4 O24\n1.0\n4.850584 0.000029 -0.000011\n0.000058 9.701049 -0.000031\n-0.000021 -0.000030 9.222658\nTa Cr O\n8 4 24\ndirect\n0.500070 0.250004 0.167505 Ta\n0.500096 0.750029 0.167501 Ta\n0.000079 0.999969 0.667484 Ta\n0.000095 0.500003 0.667485 Ta\n0.500074 0.250005 0.832492 Ta\n0.500089 0.750025 0.832497 Ta\n0.000079 0.999964 0.332519 Ta\n0.000088 0.500003 0.332513 Ta\n0.499892 0.750149 0.499994 Cr\n0.999775 0.499819 0.999996 Cr\n0.499561 0.250279 0.500002 Cr\n0.999577 0.999729 0.000029 Cr\n0.316319 0.158128 0.000000 O\n0.316360 0.658150 0.999999 O\n0.183749 0.408177 0.499999 O\n0.183728 0.908110 0.500000 O\n0.816305 0.091847 0.499998 O\n0.816325 0.591906 0.499999 O\n0.683696 0.341845 0.000000 O\n0.683732 0.841842 0.999999 O\n0.296231 0.148093 0.323538 O\n0.296198 0.648111 0.323549 O\n0.203851 0.398127 0.823530 O\n0.203794 0.898104 0.823567 O\n0.796212 0.101876 0.823526 O\n0.796214 0.601923 0.823509 O\n0.796218 0.101874 0.176466 O\n0.796213 0.601924 0.176494 O\n0.203848 0.398130 0.176465 O\n0.203801 0.898098 0.176440 O\n0.703819 0.351898 0.323573 O\n0.703843 0.851883 0.323564 O\n0.296230 0.148094 0.676456 O\n0.296185 0.648106 0.676461 O\n0.703819 0.351898 0.676427 O\n0.703833 0.851877 0.676424 O\n",
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{
"id": "mp-1105080",
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"structure_string": "B2 Pd12\n1.0\n-2.901972 -4.084124 0.000000\n-2.901972 4.084124 0.000000\n2.901972 0.000000 -8.600792\nB Pd\n2 12\ndirect\n0.375000 0.125000 0.250000 B\n0.625000 0.875000 0.750000 B\n0.034816 0.783886 0.080560 Pd\n0.203326 0.954257 0.419440 Pd\n0.716114 0.465184 0.419440 Pd\n0.545743 0.296674 0.080560 Pd\n0.965184 0.216114 0.919440 Pd\n0.796674 0.045743 0.580560 Pd\n0.283886 0.534816 0.580560 Pd\n0.454257 0.703326 0.919440 Pd\n0.120498 0.379502 0.250000 Pd\n0.629502 0.870498 0.250000 Pd\n0.879502 0.620498 0.750000 Pd\n0.370498 0.129502 0.750000 Pd\n",
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"volume": 203.8734056608538,
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{
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{
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"structure_string": "Ca2 Sb4 O8\n1.0\n1.734028 6.877021 0.000000\n-1.734028 6.877021 0.000000\n0.000000 5.037699 10.171045\nCa Sb O\n2 4 8\ndirect\n0.734389 0.734389 0.757776 Ca\n0.265611 0.265611 0.242224 Ca\n0.383012 0.383012 0.882111 Sb\n0.886191 0.886191 0.412498 Sb\n0.113809 0.113809 0.587502 Sb\n0.616988 0.616988 0.117889 Sb\n0.097348 0.097348 0.234998 O\n0.580141 0.580141 0.709208 O\n0.419859 0.419859 0.290792 O\n0.902652 0.902652 0.765002 O\n0.770982 0.770982 0.102319 O\n0.256087 0.256087 0.603719 O\n0.229018 0.229018 0.897681 O\n0.743913 0.743913 0.396281 O\n",
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{
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{
"id": "mp-1046492",
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"structure_string": "Ca2 Ti2 P2 O10\n1.0\n4.444833 3.368100 0.000000\n-4.444833 3.368100 0.000000\n0.000000 2.743738 6.519990\nCa Ti P O\n2 2 2 10\ndirect\n0.826159 0.173841 0.750000 Ca\n0.173841 0.826159 0.250000 Ca\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.171820 0.828180 0.750000 P\n0.828180 0.171820 0.250000 P\n0.378204 0.832821 0.870273 O\n0.167179 0.621796 0.629727 O\n0.621796 0.167179 0.129727 O\n0.832821 0.378204 0.370273 O\n0.761608 0.906324 0.409021 O\n0.093676 0.238392 0.090979 O\n0.238392 0.093676 0.590979 O\n0.906324 0.761608 0.909021 O\n0.420207 0.579793 0.250000 O\n0.579793 0.420207 0.750000 O\n",
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{
"id": "mp-1223538",
"created_at": "2022-09-04T14:45:09.580158Z",
"structure_string": "K4 Ba4 N12\n1.0\n0.000000 5.977906 12.727114\n4.004341 0.000000 12.727114\n4.004341 5.977906 0.000000\nK Ba N\n4 4 12\ndirect\n0.500000 0.500000 0.500000 K\n0.250000 0.250000 0.250000 K\n0.090836 0.090836 0.409164 K\n0.409164 0.409164 0.090836 K\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Ba\n0.829544 0.829544 0.170456 Ba\n0.170456 0.170456 0.829544 Ba\n0.235964 0.764036 0.235964 N\n0.764036 0.235964 0.764036 N\n0.518086 0.981914 0.518086 N\n0.981914 0.518086 0.981914 N\n0.048159 0.596163 0.396642 N\n0.596163 0.048159 0.959036 N\n0.396642 0.959036 0.048159 N\n0.959036 0.396642 0.596163 N\n0.687715 0.147447 0.263719 N\n0.147447 0.687715 0.901119 N\n0.263719 0.901119 0.687715 N\n0.901119 0.263719 0.147447 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Ba",
"N"
],
"chemical_system": "Ba-K-N",
"density": 2.3812880207183853,
"density_atomic": 0.032823881060950855,
"volume": 609.312468652378,
"volume_molar": 18.34682726523854,
"formula_full": "K4 Ba4 N12",
"formula_reduced": "KBaN3",
"formula_anonymous": "ABC3",
"energy": -85.00662156000001,
"energy_per_atom": -4.250331078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67462156000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0011653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.559000Z",
"spacegroup": 22
}
]
}