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{
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{
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"updated_at": "2021-11-28T01:38:17.232000Z",
"spacegroup": 229
},
{
"id": "mp-547517",
"created_at": "2022-09-04T14:45:57.421846Z",
"structure_string": "Sr2 Cu3 Cl2 O4\n1.0\n-2.745102 2.745102 6.481302\n2.745102 -2.745102 6.481302\n2.745102 2.745102 -6.481302\nSr Cu Cl O\n2 3 2 4\ndirect\n0.361076 0.361076 0.000000 Sr\n0.638924 0.638924 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.250000 0.750000 0.500000 Cl\n0.750000 0.250000 0.500000 Cl\n0.250679 0.749321 0.000000 O\n0.749321 0.250679 0.000000 O\n0.250679 0.250679 0.501358 O\n0.749321 0.749321 0.498642 O\n",
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"volume": 195.36160827790175,
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"formula_full": "Sr2 Cu3 Cl2 O4",
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{
"id": "mp-1147538",
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"structure_string": "Sr2 Cu1 Cl2 O2\n1.0\n4.938753 0.000000 0.000000\n0.000000 4.938753 0.000000\n0.000000 0.000000 6.116978\nSr Cu Cl O\n2 1 2 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Sr2 Cu1 Cl2 O2\n1.0\n-1.994805 1.994805 8.032796\n1.994805 -1.994805 8.032796\n1.994805 1.994805 -8.032796\nSr Cu Cl O\n2 1 2 2\ndirect\n0.606459 0.606459 0.000000 Sr\n0.393541 0.393541 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.182409 0.182409 0.000000 Cl\n0.817591 0.817591 0.000000 Cl\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
"id": "mp-17265",
"created_at": "2022-09-04T14:44:20.122428Z",
"structure_string": "Sr4 Cu2 Ge4 O14\n1.0\n8.385058 0.000000 0.000000\n0.000000 8.385058 0.000000\n0.000000 0.000000 5.280566\nSr Cu Ge O\n4 2 4 14\ndirect\n0.665266 0.165266 0.989092 Sr\n0.834734 0.665266 0.010908 Sr\n0.165266 0.334734 0.010908 Sr\n0.334734 0.834734 0.989092 Sr\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.859284 0.359284 0.532495 Ge\n0.140716 0.640716 0.532495 Ge\n0.640716 0.859284 0.467505 Ge\n0.359284 0.140716 0.467505 Ge\n0.680555 0.413642 0.687575 O\n0.319445 0.586358 0.687575 O\n0.413642 0.319445 0.312425 O\n0.586358 0.680555 0.312425 O\n0.913642 0.180555 0.687575 O\n0.819445 0.913642 0.312425 O\n0.180555 0.086358 0.312425 O\n0.086358 0.819445 0.687575 O\n0.865513 0.365513 0.203147 O\n0.634487 0.865513 0.796853 O\n0.000000 0.500000 0.674368 O\n0.500000 0.000000 0.325632 O\n0.134487 0.634487 0.203147 O\n0.365513 0.134487 0.796853 O\n",
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{
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"structure_string": "Sr3 Cu6 Ge3 S12\n1.0\n3.091139 -5.354009 0.000000\n3.091139 5.354009 0.000000\n0.000000 0.000000 15.304181\nSr Cu Ge S\n3 6 3 12\ndirect\n0.445806 0.445806 0.000000 Sr\n0.000000 0.554194 0.333333 Sr\n0.554194 0.000000 0.666667 Sr\n0.347753 0.425010 0.755350 Cu\n0.922743 0.574990 0.577983 Cu\n0.425010 0.347753 0.244650 Cu\n0.077257 0.652247 0.088683 Cu\n0.574990 0.922743 0.422017 Cu\n0.652247 0.077257 0.911317 Cu\n0.712860 0.000000 0.166667 Ge\n0.000000 0.712860 0.833333 Ge\n0.287140 0.287140 0.500000 Ge\n0.765356 0.662919 0.168342 S\n0.897563 0.234644 0.501675 S\n0.337081 0.102437 0.835009 S\n0.102437 0.337081 0.164991 S\n0.234644 0.897563 0.498325 S\n0.662919 0.765356 0.831658 S\n0.961929 0.470221 0.948438 S\n0.508292 0.038071 0.281771 S\n0.038071 0.508292 0.718229 S\n0.470221 0.961929 0.051562 S\n0.491708 0.529779 0.384895 S\n0.529779 0.491708 0.615105 S\n",
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{
"id": "mp-1147586",
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"structure_string": "Sr1 Cu2 Ge1 S4\n1.0\n-3.160078 3.160078 4.137967\n3.160078 -3.160078 4.137967\n3.160078 3.160078 -4.137967\nSr Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.537562 0.137645 0.000000 S\n0.137645 0.537562 0.000000 S\n0.862355 0.862355 0.399917 S\n0.462438 0.462438 0.600083 S\n",
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{
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"structure_string": "Sr2 Cu4 Ge2 Se8\n1.0\n3.309936 -5.423774 0.000000\n3.309936 5.423774 0.000000\n0.000000 0.000000 10.890297\nSr Cu Ge Se\n2 4 2 8\ndirect\n0.012568 0.012568 0.500000 Sr\n0.012568 0.012568 0.000000 Sr\n0.631533 0.191291 0.629822 Cu\n0.191291 0.631533 0.370178 Cu\n0.191291 0.631533 0.129822 Cu\n0.631533 0.191291 0.870178 Cu\n0.263641 0.558580 0.750000 Ge\n0.558580 0.263641 0.250000 Ge\n0.302407 0.197255 0.750000 Se\n0.197255 0.302407 0.250000 Se\n0.010736 0.520701 0.575833 Se\n0.520701 0.010736 0.424167 Se\n0.010736 0.520701 0.924167 Se\n0.520701 0.010736 0.075833 Se\n0.873589 0.664274 0.250000 Se\n0.664274 0.873589 0.750000 Se\n",
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{
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"structure_string": "Sr4 Cu2 H12 O12\n1.0\n5.815730 0.000000 0.000000\n0.000000 6.251742 0.000000\n-5.460374 0.000000 8.157076\nSr Cu H O\n4 2 12 12\ndirect\n0.794316 0.424580 0.751057 Sr\n0.794316 0.075420 0.251057 Sr\n0.205684 0.575420 0.248943 Sr\n0.205684 0.924580 0.748943 Sr\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.239247 0.426593 0.703985 H\n0.239247 0.073407 0.203985 H\n0.760753 0.573407 0.296015 H\n0.760753 0.926593 0.796015 H\n0.784471 0.722461 0.485447 H\n0.784471 0.777539 0.985447 H\n0.215529 0.277539 0.514553 H\n0.215529 0.222461 0.014553 H\n0.817967 0.166888 0.980920 H\n0.817967 0.333112 0.480920 H\n0.182033 0.833112 0.019080 H\n0.182033 0.666888 0.519080 H\n0.383993 0.536423 0.769134 O\n0.383993 0.963577 0.269134 O\n0.616007 0.463577 0.230866 O\n0.616007 0.036423 0.730866 O\n0.701344 0.725414 0.550431 O\n0.701344 0.774586 0.050431 O\n0.298656 0.274586 0.449569 O\n0.298656 0.225414 0.949569 O\n0.960465 0.254310 0.071857 O\n0.960465 0.245690 0.571857 O\n0.039535 0.745690 0.928143 O\n0.039535 0.754310 0.428143 O\n",
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{
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"structure_string": "Sr2 Cu2 H12 O10\n1.0\n6.296725 0.000000 0.000000\n0.000000 5.467378 0.000000\n0.000000 2.437877 7.595657\nSr Cu H O\n2 2 12 10\ndirect\n0.449404 0.000000 0.250000 Sr\n0.550596 0.000000 0.750000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.053345 0.367103 0.105882 H\n0.705852 0.567522 0.145706 H\n0.705852 0.432478 0.354294 H\n0.736374 0.662979 0.524266 H\n0.294148 0.567522 0.645706 H\n0.263626 0.337021 0.475734 H\n0.294148 0.432478 0.854294 H\n0.736374 0.337021 0.975734 H\n0.946655 0.367103 0.605882 H\n0.263626 0.662979 0.024266 H\n0.946655 0.632897 0.894118 H\n0.053345 0.632897 0.394118 H\n0.842432 0.717129 0.948199 O\n0.389082 0.500000 0.750000 O\n0.278226 0.848600 0.000208 O\n0.721774 0.848600 0.500208 O\n0.721774 0.151400 0.999792 O\n0.842432 0.282871 0.551801 O\n0.610918 0.500000 0.250000 O\n0.157568 0.282871 0.051801 O\n0.278226 0.151400 0.499792 O\n0.157568 0.717129 0.448199 O\n",
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"volume_molar": 6.0567092604590815,
"formula_full": "Sr2 Cu2 H12 O10",
"formula_reduced": "SrCuH6O5",
"formula_anonymous": "ABC5D6",
"energy": -141.69395612,
"energy_per_atom": -5.449767543076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.82395612,
"band_gap": 0.6523000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.917000Z",
"spacegroup": 13
},
{
"id": "mp-549580",
"created_at": "2022-09-04T14:47:34.471361Z",
"structure_string": "Sr2 Cu3 I2 O4\n1.0\n-2.842018 2.842018 8.741307\n2.842018 -2.842018 8.741307\n2.842018 2.842018 -8.741307\nSr Cu I O\n2 3 2 4\ndirect\n0.850601 0.850601 0.000000 Sr\n0.149399 0.149399 0.000000 Sr\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 I\n0.250000 0.750000 0.500000 I\n0.228653 0.771347 0.000000 O\n0.228653 0.228653 0.457306 O\n0.771347 0.771347 0.542694 O\n0.771347 0.228653 0.000000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"I",
"O"
],
"chemical_system": "Cu-I-O-Sr",
"density": 4.01989624496832,
"density_atomic": 0.038949570425823324,
"volume": 282.4164651815279,
"volume_molar": 15.461379147861818,
"formula_full": "Sr2 Cu3 I2 O4",
"formula_reduced": "Sr2Cu3(IO2)2",
"formula_anonymous": "A2B2C3D4",
"energy": -52.47506171,
"energy_per_atom": -4.770460155454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.96906171,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.368000Z",
"spacegroup": 139
}
]
}