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{
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{
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{
"id": "mp-753572",
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"structure_string": "Li4 Cu6 F16\n1.0\n5.287714 3.097247 0.000000\n-5.287714 3.097247 0.000000\n0.000000 0.042518 9.154530\nLi Cu F\n4 6 16\ndirect\n0.335612 0.668399 0.539179 Li\n0.332119 0.667717 0.916238 Li\n0.668399 0.335612 0.039179 Li\n0.667717 0.332119 0.416238 Li\n0.669528 0.831801 0.249838 Cu\n0.162345 0.330141 0.249794 Cu\n0.837707 0.167329 0.747264 Cu\n0.167329 0.837707 0.247264 Cu\n0.831801 0.669528 0.749838 Cu\n0.330141 0.162345 0.749794 Cu\n0.662597 0.800816 0.638154 F\n0.457522 0.485193 0.372528 F\n0.520246 0.973976 0.376178 F\n0.330050 0.674090 0.128426 F\n0.992659 0.003687 0.862176 F\n0.146158 0.333550 0.640316 F\n0.028876 0.539964 0.372032 F\n0.857470 0.190165 0.141778 F\n0.190165 0.857470 0.641778 F\n0.973976 0.520246 0.876178 F\n0.539964 0.028876 0.872032 F\n0.674090 0.330050 0.628426 F\n0.003687 0.992659 0.362176 F\n0.800816 0.662597 0.138154 F\n0.485193 0.457522 0.872528 F\n0.333550 0.146158 0.140316 F\n",
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{
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"created_at": "2022-09-04T14:48:20.937017Z",
"structure_string": "Ca8 Ru4 N12\n1.0\n6.074573 -0.068953 0.000000\n9.638750 4.850583 0.000000\n0.000000 0.000000 11.847920\nCa Ru N\n8 4 12\ndirect\n0.000000 0.454369 0.643670 Ca\n0.000000 0.545631 0.356330 Ca\n0.000000 0.045631 0.143670 Ca\n0.000000 0.954369 0.856330 Ca\n0.000000 0.137007 0.576433 Ca\n0.000000 0.862993 0.423567 Ca\n0.000000 0.362993 0.076433 Ca\n0.000000 0.637007 0.923567 Ca\n0.000000 0.253317 0.843123 Ru\n0.000000 0.746683 0.156877 Ru\n0.000000 0.246683 0.343123 Ru\n0.000000 0.753317 0.656877 Ru\n0.000000 0.154695 0.973643 N\n0.000000 0.845305 0.026357 N\n0.000000 0.345305 0.473643 N\n0.000000 0.654695 0.526357 N\n0.000000 0.428798 0.862556 N\n0.000000 0.571202 0.137444 N\n0.000000 0.071202 0.362556 N\n0.000000 0.928798 0.637444 N\n0.500000 0.449393 0.750000 N\n0.500000 0.050607 0.250000 N\n0.500000 0.550607 0.250000 N\n0.500000 0.949393 0.750000 N\n",
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{
"id": "mp-1215895",
"created_at": "2022-09-04T14:48:27.209032Z",
"structure_string": "Y1 Sb1 Pd2\n1.0\n3.659098 0.000000 0.000000\n0.000000 3.659098 0.000000\n0.000000 0.000000 6.209575\nY Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.250547 Pd\n0.500000 0.500000 0.749453 Pd\n",
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{
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"created_at": "2022-09-04T14:48:27.218083Z",
"structure_string": "Zn1 Ag3\n1.0\n4.100496 0.000000 0.000000\n0.000000 4.100496 0.000000\n0.000000 0.000000 4.100496\nZn Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ag\n0.500000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
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{
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"structure_string": "Li4 Cr2 Si4 O12\n1.0\n0.000000 3.658069 10.181657\n3.567645 0.000000 10.181657\n3.567645 3.658069 0.000000\nLi Cr Si O\n4 2 4 12\ndirect\n0.429010 0.904116 0.110351 Li\n0.345884 0.820990 0.693478 Li\n0.693478 0.139649 0.345884 Li\n0.110351 0.556522 0.429010 Li\n0.244936 0.755064 0.244936 Cr\n0.494936 0.005064 0.494936 Cr\n0.930854 0.399706 0.508318 Si\n0.850294 0.319146 0.088878 Si\n0.088878 0.741682 0.850294 Si\n0.508318 0.161122 0.930854 Si\n0.898090 0.580984 0.435752 O\n0.244496 0.074625 0.497648 O\n0.759454 0.488151 0.804878 O\n0.761849 0.490546 0.302483 O\n0.175375 0.005504 0.066769 O\n0.669016 0.351910 0.164826 O\n0.164826 0.814248 0.669016 O\n0.066769 0.752352 0.175375 O\n0.302483 0.445122 0.761849 O\n0.804878 0.947517 0.759454 O\n0.497648 0.183231 0.244496 O\n0.435752 0.085174 0.898090 O\n",
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{
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{
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"structure_string": "Ce8 Mg4 S16\n1.0\n3.974083 0.000000 0.000000\n0.000000 13.134271 0.000000\n0.000000 0.000000 13.924658\nCe Mg S\n8 4 16\ndirect\n0.250000 0.122571 0.071743 Ce\n0.750000 0.877429 0.928257 Ce\n0.750000 0.377429 0.571743 Ce\n0.250000 0.622571 0.428257 Ce\n0.250000 0.127829 0.707635 Ce\n0.750000 0.872171 0.292365 Ce\n0.750000 0.372171 0.207635 Ce\n0.250000 0.627829 0.792365 Ce\n0.750000 0.106426 0.465474 Mg\n0.250000 0.893574 0.534526 Mg\n0.250000 0.393574 0.965474 Mg\n0.750000 0.606426 0.034526 Mg\n0.750000 0.997698 0.614097 S\n0.250000 0.002302 0.385903 S\n0.250000 0.502302 0.114097 S\n0.750000 0.497698 0.885903 S\n0.250000 0.024811 0.886261 S\n0.750000 0.975189 0.113739 S\n0.750000 0.475189 0.386261 S\n0.250000 0.524811 0.613739 S\n0.250000 0.232830 0.241456 S\n0.750000 0.767170 0.758544 S\n0.750000 0.267170 0.741456 S\n0.250000 0.732830 0.258544 S\n0.750000 0.272702 0.018778 S\n0.250000 0.727298 0.981222 S\n0.250000 0.227298 0.518778 S\n0.750000 0.772702 0.481222 S\n",
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{
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{
"id": "mp-1220972",
"created_at": "2022-09-04T14:48:20.959916Z",
"structure_string": "Na1 Li1 Zn1 S2\n1.0\n1.991028 -3.448562 0.000000\n1.991028 3.448562 0.000000\n0.000000 0.000000 6.823850\nNa Li Zn S\n1 1 1 2\ndirect\n0.666667 0.333333 0.026164 Na\n0.000000 0.000000 0.356647 Li\n0.333333 0.666667 0.611634 Zn\n0.000000 0.000000 0.733812 S\n0.333333 0.666667 0.271743 S\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Na",
"Li",
"Zn",
"S"
],
"chemical_system": "Li-Na-S-Zn",
"density": 2.8258726751206775,
"density_atomic": 0.05335745797504505,
"volume": 93.7076125766424,
"volume_molar": 11.286408664401739,
"formula_full": "Na1 Li1 Zn1 S2",
"formula_reduced": "NaLiZnS2",
"formula_anonymous": "ABCD2",
"energy": -19.1234792,
"energy_per_atom": -3.8246958399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.1174792,
"band_gap": 1.8298,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:51.969000Z",
"spacegroup": 156
},
{
"id": "mp-1304075",
"created_at": "2022-09-04T14:48:20.965654Z",
"structure_string": "Li2 Mn1 Co3 O8\n1.0\n5.987415 -0.076971 0.026311\n-0.074857 5.773497 -0.033896\n2.818530 2.825231 4.179451\nLi Mn Co O\n2 1 3 8\ndirect\n0.500004 0.500002 0.499996 Li\n0.500001 0.999997 0.500000 Li\n0.999979 0.999996 0.999999 Mn\n0.000010 0.500000 0.000001 Co\n0.000004 0.499996 0.499997 Co\n0.000003 0.000003 0.500001 Co\n0.206015 0.746869 0.009485 O\n0.206076 0.252404 0.009529 O\n0.209676 0.717844 0.549450 O\n0.213086 0.223030 0.539275 O\n0.786912 0.776970 0.460728 O\n0.790326 0.282157 0.450551 O\n0.793925 0.747596 0.990471 O\n0.793984 0.253136 0.990518 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.290483935935992,
"density_atomic": 0.09681911577095628,
"volume": 144.59954409333398,
"volume_molar": 6.21999148829917,
"formula_full": "Li2 Mn1 Co3 O8",
"formula_reduced": "Li2MnCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -95.71569481,
"energy_per_atom": -6.836835343571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.63769481,
"band_gap": 0.3292999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.941000Z",
"spacegroup": 2
}
]
}